Redetermination of the crystal structure of arsenic tribromide, AsBr3

Uran, E.; Radan, K.; Lozinšek, M.

doi:10.1107/S241431462600235X

inorganic compounds

IUCrDATA

ISSN: 2414-3146

Volume 11| Part 3| March 2026| x260235

https://doi.org/10.1107/S241431462600235X

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Redetermination of the crystal structure of arsenic tribromide, AsBr₃

Erik Uran,^a,^b ‡ Kristian Radan ^a ‡ and Matic Lozinšek ^a,^b ^*

^aExtreme Conditions Chemistry Laboratory (ECCL K2), Jožef Stefan Institute, Jamova cesta 39, 1000 Ljubljana, Slovenia, and ^bJožef Stefan International Postgraduate School, Jamova cesta 39, 1000 Ljubljana, Slovenia
^*Correspondence e-mail: [email protected]

Edited by M. Weil, Vienna University of Technology, Austria (Received 23 February 2026; accepted 4 March 2026; online 11 March 2026)

The crystal structure of AsBr₃ was redetermined from low-temperature single-crystal X-ray diffraction data. Arsenic tribromide crystallizes in the orthorhombic Sohncke space group P2₁2₁2₁ with Z = 4; the trigonal–pyramidal molecule exhibits three symmetry-independent As—Br bond lengths [2.3386 (3)–2.3481 (3) Å]. An overview of the previous structure refinements of AsBr₃ is provided, along with a comparison of the crystallographic parameters determined with higher precision in the current study.

Keywords: arsenic tribromide; pnictogen bonding; crystal structure; single-crystal X-ray diffraction.

CCDC reference: 2535582

Structure description

Pnictogen (Pn) elements (N, P, As, Sb, and Bi) form a wide range of halides, among which pnictogen(III) halides, PnX₃, typically adopt a trigonal–pyramidal shape and crystallize predominantly as discrete molecular units (Galy & Enjalbert, 1982 ). In general, molecules of the PnX₃ type are of interest owing to the presence of intermolecular Pn⋯X contacts in their crystal structures, which arise from σ-holes located on the Pn atom (Varadwaj et al., 2022 ). These features render them valuable model systems for studies of noncovalent interactions, particularly pnictogen bonding (Mahmudov et al., 2020 ; Varadwaj et al., 2022; Brammer et al., 2023 ; Resnati et al., 2024 ), as well as for high-pressure investigations, owing to their ability to expand their coordination sphere under high pressure (Schwarz et al., 2019 ; Cai et al., 2023 ; Gain et al., 2024 ; Li et al., 2025 ).

Among pnictogen(III) bromides, only the crystal structure of NBr₃ (Klapötke, 1997 ) has not been determined, whereas PBr₃ (Enjalbert & Galy, 1979a ), AsBr₃ (Braekken, 1935 ; Singh & Swaminathan, 1964 ; Trotter, 1965 ; Singh & Swaminathan, 1967 ), SbBr₃ (Cushen & Hulme, 1962 , 1964 ), and BiBr₃ (von Benda, 1980 ) have all been crystallographically characterized. Notably, BiBr₃ is the only member reported to crystallize in both a molecular form, composed of discrete trigonal–pyramidal BiBr₃ molecules, and a bromide-bridged polymeric form (von Benda, 1980). AsBr₃ crystallizes in the P2₁2₁2₁ space group and is isostructural with AsCl₃ (Galy et al., 2002 ) and the α-polymorph of SbBr₃ (Cushen & Hulme, 1964). Its crystal structure differs from that of AsF₃, which crystallizes in the Pn2₁a space group (Enjalbert & Galy, 1979b ), and from AsI₃, which adopts two polymorphs: the R $[\overline{3}]$ room-temperature form (Enjalbert & Galy, 1980 ) and the P3₂12 high-temperature form (Galy & Enjalbert, 1982).

The AsBr₃ crystal investigated at 100 K in the present work exhibits unit-cell parameters similar to those reported previously (Braekken, 1935; Singh & Swaminathan, 1964; Trotter, 1965; Singh & Swaminathan, 1967), but with significantly improved crystallographic parameters (Table 1). It crystallizes in the Sohncke space group P2₁2₁2₁ and the unit cell contains four symmetrically equivalent AsBr₃ molecules adopting a slightly distorted C_3v geometry (true symmetry C₁; Fig. 1).

Table 1
Comparison of the crystallographic parameters for AsBr₃ from previous structure determinations deposited in the Inorganic Crystal Structure Database (ICSD; Zagorac et al., 2019 ) and the Cambridge Structural Database (CSD; Groom et al., 2016 ) and from the present work

ICSD number/CSD deposition number	24589/1600611	24579/1600602	26774/1602157	24915/1600922	–/2535582
Reference	Braekken (1935)	Singh & Swaminathan (1964)	Trotter (1965)	Singh & Swaminathan (1967)	This work
Space Group	P2₁2₁2₁	P2₁2₁2₁	P2₁2₁2₁	P2₁2₁2₁	P2₁2₁2₁
a (Å)	10.15	12.148	4.33 (1)	10.244	4.20575 (8)
b (Å)	12.07	10.244	10.24 (0.5)	12.148	10.08102 (18)
c (Å)	4.31	4.34	12.20 (0.5)	4.34	12.0632 (2)
V (Å³)	528.02	540.09	540.94	540.09	511.46 (2)
T (K)	ns	263	ns	ns	100
R	ns	0.23	0.188	0.143	0.0161
As—Br (Å)	2.26^‡	2.325^‡	2.354 (15)	2.349^‡	2.3386 (3)
	2.32	2.335	2.354 (15)	2.352	2.3416 (3)
	2.41	2.354	2.384 (15)	2.383	2.3481 (3)
Br—As—Br (°)	97.0^‡	99.47^‡	97.3 (5)	96.43^‡	97.980 (11)
	98.7	100.34	97.5 (5)	96.77	98.124 (10)
	101.2	100.78	98.2 (5)	99.05	99.460 (10)
ns not specified; ^‡values calculated from atom coordinates reported in the ICSD.

Figure 1
The molecular structure of AsBr₃ with displacement ellipsoids shown at the 50% probability level.

The redetermined As—Br bond lengths and Br—As—Br angles are in good agreement with previously reported values (Table 1): As1—Br1 [2.3386 (3) Å], As1—Br2 [2.3416 (3) Å], and As1—Br3 [2.3481 (3) Å]; Br1—As1—Br2 [97.980 (11)°], Br1—As1—Br3 [98.124 (10)°], and Br2—As1—Br3 [99.460 (10)°]. The arsenic atom lies 1.1345 (3) Å above the trigonal plane defined by the three bromine atoms. Similar geometry was observed for cocrystallized AsBr₃ molecules with crystallographically imposed C_3v symmetry, with shorter As—Br bond lengths reported for the Br₃As·C₆Et₆·AsBr₃ cocrystal [2.322 (1) Å; 98.9 (1)°; 295 K] (Schmidbaur et al., 1987 ) and longer for the (p-FC₆H₄)₃P=Se·AsBr₃ cocrystal [2.379 (3) Å; 96.54 (9)°; 100 K] (Alhanash et al., 2012 ).

The packing in the crystal structure of AsBr₃ (Fig. 2) can be described as columns of AsBr₃ molecules stacked along the a axis, interconnected to neighbouring columns via long As⋯Br and Br⋯Br contacts (Fig. 3, Table 2). The three shortest contacts, As1⋯Br3ⁱ [3.6585 (3) Å], As1⋯Br2ⁱ [3.6696 (3) Å], and As1⋯Br1ⁱ [3.7507 (4) Å], involve neighbouring AsBr₃ molecules stacked above one another in a columnar arrangement along the a axis. The corresponding Br—As⋯Br angles deviate substantially from linearity [130.199 (10)–132.418 (10)°]. Three additional As⋯Br contacts to AsBr₃ molecules in the adjacent columns are significantly longer than the sum of the van der Waals (vdW) radii [3.74 Å; Alvarez, 2013 ], and are nearly linear [3.8752 (3), 4.0974 (3), 4.1323 (4) Å; 168.505 (9), 166.766 (9), 162.03 (1)°] (Table 2). These interactions have been classified as pnictogen bonds (Varadwaj et al., 2022). Br⋯Br contacts are likewise close to or longer than the sum of the vdW radii [3.72 Å], with only one contact being shorter [3.7044 (2) Å; Table 2]. Intermolecular Br⋯Br distances of 3.7 Å have also been reported for AsBr₃ in the liquid state (Hoge & Trotter, 1965 ).

Table 2
Intermolecular As⋯Br and Br⋯Br contacts (Å, °) in the crystal structure of AsBr₃

Contact	As⋯Br	Br—As⋯Br
(Br2)As1⋯Br3ⁱ	3.6585 (3)	132.217 (9)
(Br3)As1⋯Br2ⁱ	3.6696 (3)	132.418 (10)
(Br3)As1⋯Br1ⁱ	3.7507 (4)	130.199 (10)
(Br1)As1⋯Br1ⁱⁱ	3.8752 (3)	168.505 (9)
(Br2)As1⋯Br2ⁱⁱⁱ	4.0974 (3)	166.766 (9)
(Br3)As1⋯Br2^iv	4.1323 (4)	162.03 (1)
Contact	Br⋯Br	As—Br⋯Br
(As1)Br3⋯Br3^v	3.7044 (2)	163.822 (11)
(As1)Br1⋯Br3^vi	3.7213 (3)	140.565 (12)
(As1)Br1⋯Br3^vii	3.7236 (3)	157.885 (11)
(As1)Br2⋯Br1^viii	3.8321 (4)	150.861 (10)
Symmetry codes: (i) −1 + x, y, z; (ii) 1 − x, − $[{1\over 2}]$ + y, $[{1\over 2}]$ − z; (iii) 1 − x, $[{1\over 2}]$ + y, $[{1\over 2}]$ − z; (iv) − $[{1\over 2}]$ + x, $[{1\over 2}]$ − y, 1 − z; (v) $[{1\over 2}]$ + x, $[{1\over 2}]$ − y, −z; (vi) $[{3\over 2}]$ − x, 1 − y, $[{1\over 2}]$ + z; (vii) 2 − x, $[{1\over 2}]$ + y, $[{1\over 2}]$ − z; (viii) $[{1\over 2}]$ + x, $[{1\over 2}]$ − y, 1 − z.

Figure 2
Unit cell and molecular packing of AsBr₃ viewed along the a, b, and c axes.

Figure 3
Intermolecular As⋯Br contacts in AsBr₃. Displacement ellipsoids are shown at the 50% probability level. [Symmetry codes: (i) −1 + x, y, z; (ii) 1 − x, − $[{1\over 2}]$ + y, $[{1\over 2}]$ − z; (iii) 1 − x, $[{1\over 2}]$ + y, $[{1\over 2}]$ − z; (iv) − $[{1\over 2}]$ + x, $[{1\over 2}]$ − y, 1 − z.]

Synthesis and crystallization

Reactions were performed in fluorinated ethylene propylene (FEP) vessels as previously described (Uran & Lozinšek, 2025 ). AsBr₃ formed as a side product during an attempt to synthesize CF₃NH₃[AsF₆] from the reaction of BrCN with AsF₅ and anhydrous HF (aHF), using a procedure similar to that reported previously (Baxter et al., 2015 ). A 16 mg portion of the reaction product was recrystallized from aHF (0.37 ml) by cooling the solution to 213 K at an average rate of 5 K h⁻¹. After crystallization, the volatiles were pumped off at 208 K, yielding crystals of AsBr₃. A suitable crystal was selected using a low-temperature crystal mounting apparatus, as described previously (Lozinšek et al., 2021 ; Motaln et al., 2024 ), and mounted on the tip of a MiTeGen loop using Fomblin oil (Z25, SynQuest) (Motaln et al., 2025 ).

Refinement

Crystal data, data collection, and structure refinement details are summarized in Table 3.

Table 3
Experimental details

Crystal data
Chemical formula	AsBr₃
M_r	314.65
Crystal system, space group	Orthorhombic, P2₁2₁2₁
Temperature (K)	100
a, b, c (Å)	4.20575 (8), 10.08102 (18), 12.0632 (2)
V (Å³)	511.46 (2)
Z	4
Radiation type	Ag Kα, λ = 0.56087 Å
μ (mm⁻¹)	15.94
Crystal size (mm)	0.15 × 0.06 × 0.03

Data collection
Diffractometer	Rigaku OD, XtaLAB Synergy-S, Dualflex, Eiger2 R CdTe 1M
Absorption correction	Gaussian (CrysAlis PRO; Rigaku OD, 2025 )
T_min, T_max	0.288, 0.963
No. of measured, independent and observed [I > 2σ(I)] reflections	30863, 2805, 2556
R_int	0.041
(sin θ/λ)_max (Å⁻¹)	0.890

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.016, 0.028, 1.03
No. of reflections	2805
No. of parameters	39
Δρ_max, Δρ_min (e Å⁻³)	0.43, −0.45
Absolute structure	Refined as an inversion twin
Absolute structure parameter	0.14 (6)
Computer programs: CrysAlis PRO (Rigaku OD, 2025), OLEX2.solve (Bourhis et al., 2015 ), SHELXL (Sheldrick, 2015 ), OLEX2 (Dolomanov et al., 2009 ), DIAMOND (Brandenburg, 2022 ) and publCIF (Westrip, 2010 ).

Structural data

CCDC reference: 2535582

Crystal structure: contains datablock I. DOI: https://doi.org/10.1107/S241431462600235X/wm4246sup1.cif

Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S241431462600235X/wm4246Isup2.hkl

checkCIF report

Computing details top

Arsenic tribromide top

Crystal data top

AsBr₃	D_x = 4.086 Mg m⁻³
M_r = 314.65	Ag Kα radiation, λ = 0.56087 Å
Orthorhombic, P2₁2₁2₁	Cell parameters from 20011 reflections
a = 4.20575 (8) Å	θ = 3.1–30.0°
b = 10.08102 (18) Å	µ = 15.94 mm⁻¹
c = 12.0632 (2) Å	T = 100 K
V = 511.46 (2) Å³	Needle, clear colourless
Z = 4	0.15 × 0.06 × 0.03 mm
F(000) = 552

Data collection top

Rigaku OD, XtaLAB Synergy-S, Dualflex, Eiger2 R CdTe 1M diffractometer	2805 independent reflections
Radiation source: micro-focus sealed X-ray tube, PhotonJet (Ag) X-ray Source	2556 reflections with I > 2σ(I)
Mirror monochromator	R_int = 0.041
Detector resolution: 13.3333 pixels mm^-1	θ_max = 30.0°, θ_min = 2.1°
ω scans	h = −7→6
Absorption correction: gaussian (CrysAlisPro; Rigaku OD, 2025)	k = −17→16
T_min = 0.288, T_max = 0.963	l = −21→20
30863 measured reflections

Refinement top

Refinement on F²	w = 1/[σ²(F_o²) + (0.0097P)²] where P = (F_o² + 2F_c²)/3
Least-squares matrix: full	(Δ/σ)_max = 0.001
R[F² > 2σ(F²)] = 0.016	Δρ_max = 0.43 e Å⁻³
wR(F²) = 0.028	Δρ_min = −0.45 e Å⁻³
S = 1.03	Extinction correction: SHELXL (Sheldrick, 2015), Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
2805 reflections	Extinction coefficient: 0.0013 (3)
39 parameters	Absolute structure: Refined as an inversion twin
0 restraints	Absolute structure parameter: 0.14 (6)
Primary atom site location: iterative

Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Refinement. Refined as a 2-component inversion twin.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
As1	0.50086 (5)	0.30382 (2)	0.28814 (2)	0.01745 (4)
Br1	0.75779 (7)	0.48585 (2)	0.36825 (2)	0.02074 (4)
Br3	0.77836 (5)	0.30011 (2)	0.11926 (2)	0.01918 (4)
Br2	0.77521 (5)	0.13600 (2)	0.38228 (2)	0.02066 (4)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
As1	0.01404 (8)	0.02041 (8)	0.01790 (8)	−0.00019 (7)	0.00008 (7)	0.00075 (7)
Br1	0.02542 (9)	0.01809 (8)	0.01872 (8)	0.00129 (7)	−0.00113 (9)	−0.00212 (6)
Br3	0.02330 (8)	0.01976 (7)	0.01449 (7)	−0.00074 (8)	−0.00033 (7)	0.00048 (6)
Br2	0.02379 (9)	0.01909 (8)	0.01909 (8)	−0.00004 (7)	0.00067 (9)	0.00384 (6)

Geometric parameters (Å, º) top

As1—Br1	2.3386 (3)	As1—Br2	2.3416 (3)
As1—Br3	2.3481 (3)

Br1—As1—Br3	98.124 (10)	Br2—As1—Br3	99.460 (10)
Br1—As1—Br2	97.980 (11)

Comparison of the crystallographic parameters for AsBr₃ from previous structure determinations deposited in the Inorganic Crystal Structure Database (ICSD; Zagorac et al., 2019) and the Cambridge Structural Database (CSD; Groom et al., 2016) and the present work top

ICSD number/CSD deposition number	24589/1600611	24579/1600602	26774/1602157	24915/1600922	–
Reference	Braekken (1935)	Singh & Swaminathan (1964)	Trotter (1965)	Singh & Swaminathan (1967)	This work
Space Group	P2₁2₁2₁	P2₁2₁2₁	P2₁2₁2₁	P2₁2₁2₁	P2₁2₁2₁
a (Å)	10.15	12.148	4.33 (1)	10.244	4.20575 (8)
b (Å)	12.07	10.244	10.24 (0.5)	12.148	10.08102 (18)
c (Å)	4.31	4.34	12.20 (0.5)	4.34	12.0632 (2)
V (Å³)	528.02	540.09	540.94	540.09	511.46 (2)
T (K)	ns	263	ns	ns	100
R	ns	0.23	0.188	0.143	0.0161
As—Br (Å)	2.26^‡	2.325^‡	2.354 (15)	2.349^‡	2.3386 (3)
	2.32	2.335	2.354 (15)	2.352	2.3416 (3)
	2.41	2.354	2.384 (15)	2.383	2.3481 (3)
Br—As—Br (°)	97.0^‡	99.47^‡	97.3 (5)	96.43^‡	97.980 (11)
	98.7	100.34	97.5 (5)	96.77	98.124 (10)
	101.2	100.78	98.2 (5)	99.05	99.460 (10)

ns not specified; ^‡ values calculated from atom coordinates reported in the ICSD.

Intermolecular As···Br and Br···Br contacts (Å, °) in the crystal structure of AsBr₃ top

Contact	As···Br	Br—As···Br
(Br2)As1···Br3ⁱ	3.6585 (3)	132.217 (9)
(Br3)As1···Br2ⁱ	3.6696 (3)	132.418 (10)
(Br3)As1···Br1ⁱ	3.7507 (4)	130.199 (10)
(Br1)As1···Br1ⁱⁱ	3.8752 (3)	168.505 (9)
(Br2)As1···Br2ⁱⁱⁱ	4.0974 (3)	166.766 (9)
(Br3)As1···Br2^iv	4.1323 (4)	162.03 (1)
Contact	Br···Br	As—Br···Br
(As1)Br3···Br3^v	3.7044 (2)	163.822 (11)
(As1)Br1···Br3^vi	3.7213 (3)	140.565 (12)
(As1)Br1···Br3^vii	3.7236 (3)	157.885 (11)
(As1)Br2···Br1^viii	3.8321 (4)	150.861 (10)

Symmetry codes: (i) -1 + x, y, z; (ii) 1 - x, -1/2 + y, 1/2 - z; (iii) 1 - x, 1/2 + y, 1/2 - z; (iv) -1/2 + x, 1/2 - y, 1 - z; (v) 1/2 + x, 1/2 - y, -z; (vi) 3/2 - x, 1 - y, 1/2 + z; (vii) 2 - x, 1/2 + y, 1/2 - z; (viii) 1/2 + x, 1/2 - y, 1 - z.

Footnotes

‡These authors contributed equally.

Data availability

Data for this article are available from the Zenodo repository at https://doi.org/10.5281/zenodo.18704110.

Funding information

Funding for this research was provided by: European Research Council (ERC) Starting Grant under the European Union's Horizon 2020 Research and Innovation Programme (grant No. 950625); Slovenian Research and Innovation Agency (grant No. J1-60022); Jožef Stefan Institute Director's Fund.

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