Titanium vanadium nickel, TiV0.08Ni0.92

Liu, H.; Fan, C.; Wen, B.; Zhang, L.

doi:10.1107/S2414314625001476

inorganic compounds

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Volume 10| Part 2| February 2025| x250147

https://doi.org/10.1107/S2414314625001476

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Titanium vanadium nickel, TiV_0.08Ni_0.92

Huizi Liu,^a Changzeng Fan,^a,^b ^* Bin Wen ^a and Lifeng Zhang ^a,^c

^aState Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, People's Republic of China, ^bHebei Key Lab for Optimizing Metal Product Technology and Performance, Yanshan University, Qinhuangdao 066004, People's Republic of China, and ^cSchool of Mechanical and Materials Engineering, North China University of Technology, Beijing 100144, People's Republic of China
^*Correspondence e-mail: chzfan@ysu.edu.cn

Edited by W. T. A. Harrison, University of Aberdeen, United Kingdom (Received 8 November 2024; accepted 18 February 2025; online 25 February 2025)

A single-crystal of the intermetallic phase TiV_0.08Ni_0.92 was obtained by the high-temperature sintering of a mixture of nominal composition Ti_0.9V_0.1Ni. The title compound adopts the CsCl structure type with one site solely occupied by Ti and the other by V and Ni with a ratio of 0.08 (7):0.92 (7).

Keywords: crystal structure; high-pressure sintering; β phase; intermetallic.

CCDC reference: 2424857

Structure description

The Ti–V–Ni alloy system has been widely studied for its excellent hydrogen-storage properties. For example, the structure of the Ti_1.4V_0.6Ni alloy was studied by powder X-ray diffraction, which identified an icosahedral quasicrystal phase (I-phase), fcc-Ti₂Ni-type phase and bcc-V-based solid-solution phase. The TEM patterns of the I-phase along the fivefold and twofold symmetry axes have been reported (Sun et al., 2015 ). Anahara et al. (2003 ) synthesized the Ti_0.73V_1.4Ni_0.27 alloy, in which Ti was partially replaced by Ni to compare with the parent TiV_1.4 phase. The PXRD peaks of the Ti_0.73V_1.4Ni_0.27 alloy after heat treatment can be indexed as a b.c.c. solid solution of vanadium and the Ti₂Ni phase. Iwakura et al. (2000 ) synthesized TiV_0.9Ni_0.5, which is composed of ‘black’ and ‘white’ phases as characterized by X-ray diffraction and electron probe analysis. The black phase is the V-based solid solution, the white phase is a TiNi-based solid solution along with traces of TiNi or Ti₂Ni-based alloys. The existence of the Ni₃(Ti_xV_1–x) long-period structure was confirmed by electron diffraction and high-resolution lattice imaging (Zhang et al., 1984 ). V₈₅Ni₁₅ was obtained by dissolving Ni atoms into a vanadium-atom matrix to form a single supersaturated solid solution and V₈₅Ni₁₀Ti₅ was obtained by replacing Ni with 5 at% Ti (Jiang et al., 2020 ). Souvatzis et al. (2010 ) prepared the TiNi cubic phase known as the B2 or β phase with space group Pm $[\overline{3}]$ m. It can be seen from the literature and databases that previous research on the Ti–V–Ni system only indicated the existence of the bcc structure without any refined structure models.

The structure of the title alloy, TiV_0.08Ni_0.92, revealed that one site is co-occupied by V and Ni compared with TiNi phase in space-group type Pm $[\overline{3}]$ m. Fig. 1 shows the overall atomic distribution in the unit cell of TiV_0.08Ni_0.92. Each Ni1/V1 atom is located at a dodecahedron (Wyckoff 1a site), being surrounded by six Ni1/V1 atoms and eight Ti1 atoms (Fig. 2). The Ti1 atom (1b site) is surrounded by six Ti1 atoms and eight Ni1/V1 atoms, defining the centre of its dodecahedron (Fig. 3). The shortest Ni1/V1 to Ti1 separation is 2.5890 (5) Å and the shortest Ni1/V1 to Ni1/V1 separation is 2.9895 (6) Å.

Figure 1
The crystal structure of TiV_0.08Ni_0.92, with displacement ellipsoids at the 95% probability level.

Figure 2
(a) The dodecahedron formed around the Ni1/V1 atom at the 1a Wyckoff site; (b) the environment of the Ni1/V1 atom with displacement ellipsoids given at the 95% probability level. [Symmetry codes: (i) x − 1, y − 1, z − 1; (ii) x − 1, y, z; (iii) x, y − 1, z; (iv) x − 1, y − 1, z; (v) x, y, z − 1; (vi) x − 1, y, z − 1; (vii) x, y − 1, z − 1; (viii) x, y, z + 1; (ix) x, y + 1, z.]

Figure 3
(a) The dodecahedron formed around the Ti1 atom at the 1b site; (b) the environment of the Ti1 atom with displacement ellipsoids given at the 95% probability level. [Symmetry codes: (iii) x, y − 1, z; (v) x, y, z − 1; (viii) x, y, z + 1.]

Synthesis and crystallization

High-purity titanium powder (indicated purity 99.5%, 0.4043 g), vanadium powder (indicated purity 99.9%, 0.0565 g) and nickel powder (indicated purity 99.9%, 0.5501 g) were mixed in the atomic ratio 0.9:0.1:1 and fully ground in an agate mortar. The mixture was placed into a 5 mm cemented carbide grinding mould and pressed into a tablet at about 6 MPa for 2 min to obtain a cylindrical block without deformations or cracks. The detailed description of the high-pressure sintering experiment using a six-anvil high-temperature and high-pressure apparatus can be found elsewhere (Liu & Fan, 2018 ). The sample was pressurized up to 6 GPa and heated to 1623 K for 20 min, cooled to 1173 K and held at that temperature for 1 h. Finally, the furnace power was turned off to rapidly cool to room temperature. Two phases were isolated from two samples from the same batch. According to the complementary EDX results, the chemical composition was refined to be exactly TiV_0.08Ni_0.92 originated from sample 1 (see Table S1 of the electronic supporting information, ESI). Another phase of TiV_0.07Ni_0.93 with very similar refined composition, was isolated from sample 2, its composition is in accordance with the complementary EDX results also (see Table S2 of the ESI). Different options of refinements for the two phases TiV_δNi_1–δ (δ = 0.07, 0.08) are listed in Table S3 of the ESI. The crystal structures of TiV_0.08Ni_0.92 and TiV_0.07Ni_0.93 are very similar, differing only in atomic proportions at the (Ni/V) site, so the TiV_0.08Ni_0.92 phase was selected for the current report. The structure data of TiV_0.07Ni_0.93 are summarized in Table S4 of the ESI.

Refinement

Crystal data, data collection and structure refinement details of TiV_0.08Ni_0.92 are summarized in Table 1. Only one site is co-occupied by Ni and V atoms (Ni1/V1). Site occupation factor (s. o. f.) were refined to 0.08 (7) for V1 and 0.92 (7) for Ni1, assuming full occupancy for each site. Atoms sharing the same site were constrained to have the same coordinates and displacement parameters. The maximum and minimum residual electron densities in the final difference map are located 0.00 Å and 0.78 Å from the atom V1.

Table 1
Experimental details

Crystal data
Chemical formula	TiV_0.08Ni_0.92
M_r	105.96
Crystal system, space group	Cubic, Pm $[\overline{3}]$ m
Temperature (K)	296
a (Å)	2.9895 (6)
V (Å³)	26.72 (2)
Z	1
Radiation type	Mo Kα
μ (mm⁻¹)	23.34
Crystal size (mm)	0.10 × 0.08 × 0.06

Data collection
Diffractometer	Bruker D8 Venture Photon 100 CMOS
Absorption correction	Multi-scan (SADABS; Krause et al., 2015 )
T_min, T_max	0.394, 0.746
No. of measured, independent and observed [I > 2σ(I)] reflections	774, 14, 12
R_int	0.058
(sin θ/λ)_max (Å⁻¹)	0.626

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.022, 0.039, 1.39
No. of reflections	14
No. of parameters	4
Δρ_max, Δρ_min (e Å⁻³)	0.25, −0.20
Computer programs: APEX3 and SAINT (Bruker, 2015 ), SHELXT2014/5 (Sheldrick, 2015a ), SHELXL2016/6 (Sheldrick, 2015b ), DIAMOND (Brandenburg & Putz, 2017 ) and publCIF (Westrip, 2010 ).

Structural data

CCDC reference: 2424857

Crystal structure: contains datablock I. DOI: https://doi.org/10.1107/S2414314625001476/hb4492sup1.cif

Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S2414314625001476/hb4492Isup2.hkl

Supporting information file. DOI: https://doi.org/10.1107/S2414314625001476/hb4492sup3.docx

checkCIF report

Computing details top

Titanium vanadium nickel top

Crystal data top

TiV_0.08Ni_0.92	Mo Kα radiation, λ = 0.71073 Å
M_r = 105.96	Cell parameters from 433 reflections
Cubic, Pm3m	θ = 6.8–26.4°
a = 2.9895 (6) Å	µ = 23.34 mm⁻¹
V = 26.72 (2) Å³	T = 296 K
Z = 1	Lump, gray
F(000) = 50	0.10 × 0.08 × 0.06 mm
D_x = 6.585 Mg m⁻³

Data collection top

Bruker D8 Venture Photon 100 CMOS diffractometer	12 reflections with I > 2σ(I)
phi and ω scans	R_int = 0.058
Absorption correction: multi-scan (SADABS; Krause et al., 2015)	θ_max = 26.4°, θ_min = 6.8°
T_min = 0.394, T_max = 0.746	h = −3→3
774 measured reflections	k = −3→3
14 independent reflections	l = −3→3

Refinement top

Refinement on F²	4 parameters
Least-squares matrix: full	0 restraints
R[F² > 2σ(F²)] = 0.022	w = 1/[σ²(F_o²) + 0.1191P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.039	(Δ/σ)_max < 0.001
S = 1.39	Δρ_max = 0.25 e Å⁻³
14 reflections	Δρ_min = −0.20 e Å⁻³

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.

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ni1	0.000000	0.000000	0.000000	0.0332 (12)	0.92 (7)
V1	0.000000	0.000000	0.000000	0.0332 (12)	0.08 (7)
Ti1	0.500000	0.500000	0.500000	0.0257 (14)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ni1	0.0332 (12)	0.0332 (12)	0.0332 (12)	0.000	0.000	0.000
V1	0.0332 (12)	0.0332 (12)	0.0332 (12)	0.000	0.000	0.000
Ti1	0.0257 (14)	0.0257 (14)	0.0257 (14)	0.000	0.000	0.000

Geometric parameters (Å, º) top

Ni1—Ti1ⁱ	2.5890 (5)	V1—Ti1ⁱ	2.5890 (5)
Ni1—Ti1	2.5890 (5)	V1—Ti1	2.5890 (5)
Ni1—Ti1ⁱⁱ	2.5890 (5)	V1—Ti1ⁱⁱ	2.5890 (5)
Ni1—Ti1ⁱⁱⁱ	2.5890 (5)	V1—Ti1^vii	2.5890 (5)
Ni1—Ti1^iv	2.5890 (5)	V1—Ti1^vi	2.5890 (5)
Ni1—Ti1^v	2.5890 (5)	V1—Ti1^v	2.5890 (5)
Ni1—Ti1^vi	2.5890 (5)	V1—Ti1^iv	2.5890 (5)
Ni1—Ti1^vii	2.5890 (5)	V1—Ti1ⁱⁱⁱ	2.5890 (5)
Ni1—Ni1ⁱⁱⁱ	2.9895 (6)	Ti1—Ti1^viii	2.9895 (6)
Ni1—Ni1^v	2.9895 (6)	Ti1—Ti1^v	2.9895 (6)
Ni1—Ni1^viii	2.9895 (6)	Ti1—Ti1ⁱⁱⁱ	2.9895 (6)
Ni1—Ni1^ix	2.9895 (6)

Ti1ⁱ—Ni1—Ti1	180.0	Ti1^vii—V1—Ti1^vi	109.5
Ti1ⁱ—Ni1—Ti1ⁱⁱ	109.5	Ti1ⁱ—V1—Ti1^v	109.5
Ti1—Ni1—Ti1ⁱⁱ	70.5	Ti1—V1—Ti1^v	70.5
Ti1ⁱ—Ni1—Ti1ⁱⁱⁱ	109.5	Ti1ⁱⁱ—V1—Ti1^v	109.5
Ti1—Ni1—Ti1ⁱⁱⁱ	70.5	Ti1^vii—V1—Ti1^v	70.5
Ti1ⁱⁱ—Ni1—Ti1ⁱⁱⁱ	109.5	Ti1^vi—V1—Ti1^v	70.5
Ti1ⁱ—Ni1—Ti1^iv	70.5	Ti1ⁱ—V1—Ti1^iv	70.5
Ti1—Ni1—Ti1^iv	109.5	Ti1—V1—Ti1^iv	109.5
Ti1ⁱⁱ—Ni1—Ti1^iv	70.5	Ti1ⁱⁱ—V1—Ti1^iv	70.5
Ti1ⁱⁱⁱ—Ni1—Ti1^iv	70.5	Ti1^vii—V1—Ti1^iv	109.5
Ti1ⁱ—Ni1—Ti1^v	109.5	Ti1^vi—V1—Ti1^iv	109.5
Ti1—Ni1—Ti1^v	70.5	Ti1^v—V1—Ti1^iv	180.0
Ti1ⁱⁱ—Ni1—Ti1^v	109.5	Ti1ⁱ—V1—Ti1ⁱⁱⁱ	109.5
Ti1ⁱⁱⁱ—Ni1—Ti1^v	109.5	Ti1—V1—Ti1ⁱⁱⁱ	70.5
Ti1^iv—Ni1—Ti1^v	180.0	Ti1ⁱⁱ—V1—Ti1ⁱⁱⁱ	109.5
Ti1ⁱ—Ni1—Ti1^vi	70.5	Ti1^vii—V1—Ti1ⁱⁱⁱ	70.5
Ti1—Ni1—Ti1^vi	109.5	Ti1^vi—V1—Ti1ⁱⁱⁱ	180.0
Ti1ⁱⁱ—Ni1—Ti1^vi	70.5	Ti1^v—V1—Ti1ⁱⁱⁱ	109.5
Ti1ⁱⁱⁱ—Ni1—Ti1^vi	180.0	Ti1^iv—V1—Ti1ⁱⁱⁱ	70.5
Ti1^iv—Ni1—Ti1^vi	109.5	Ni1^x—Ti1—Ni1	180.0
Ti1^v—Ni1—Ti1^vi	70.5	Ni1^x—Ti1—Ni1^xi	109.5
Ti1ⁱ—Ni1—Ti1^vii	70.5	Ni1—Ti1—Ni1^xi	70.5
Ti1—Ni1—Ti1^vii	109.5	Ni1^x—Ti1—Ni1^ix	109.5
Ti1ⁱⁱ—Ni1—Ti1^vii	180.0	Ni1—Ti1—Ni1^ix	70.5
Ti1ⁱⁱⁱ—Ni1—Ti1^vii	70.5	Ni1^xi—Ti1—Ni1^ix	109.5
Ti1^iv—Ni1—Ti1^vii	109.5	Ni1^x—Ti1—Ni1^xii	70.5
Ti1^v—Ni1—Ti1^vii	70.5	Ni1—Ti1—Ni1^xii	109.5
Ti1^vi—Ni1—Ti1^vii	109.5	Ni1^xi—Ti1—Ni1^xii	70.5
Ti1ⁱ—Ni1—Ni1ⁱⁱⁱ	54.7	Ni1^ix—Ti1—Ni1^xii	70.5
Ti1—Ni1—Ni1ⁱⁱⁱ	125.3	Ni1^x—Ti1—Ni1^viii	109.5
Ti1ⁱⁱ—Ni1—Ni1ⁱⁱⁱ	125.3	Ni1—Ti1—Ni1^viii	70.529 (1)
Ti1ⁱⁱⁱ—Ni1—Ni1ⁱⁱⁱ	54.7	Ni1^xi—Ti1—Ni1^viii	109.5
Ti1^iv—Ni1—Ni1ⁱⁱⁱ	54.7	Ni1^ix—Ti1—Ni1^viii	109.5
Ti1^v—Ni1—Ni1ⁱⁱⁱ	125.3	Ni1^xii—Ti1—Ni1^viii	180.0
Ti1^vi—Ni1—Ni1ⁱⁱⁱ	125.3	Ni1^x—Ti1—Ni1^xiii	70.5
Ti1^vii—Ni1—Ni1ⁱⁱⁱ	54.7	Ni1—Ti1—Ni1^xiii	109.5
Ti1ⁱ—Ni1—Ni1^v	54.7	Ni1^xi—Ti1—Ni1^xiii	70.5
Ti1—Ni1—Ni1^v	125.3	Ni1^ix—Ti1—Ni1^xiii	180.0
Ti1ⁱⁱ—Ni1—Ni1^v	125.3	Ni1^xii—Ti1—Ni1^xiii	109.5
Ti1ⁱⁱⁱ—Ni1—Ni1^v	125.3	Ni1^viii—Ti1—Ni1^xiii	70.5
Ti1^iv—Ni1—Ni1^v	125.3	Ni1^x—Ti1—Ni1^xiv	70.5
Ti1^v—Ni1—Ni1^v	54.7	Ni1—Ti1—Ni1^xiv	109.5
Ti1^vi—Ni1—Ni1^v	54.7	Ni1^xi—Ti1—Ni1^xiv	180.0
Ti1^vii—Ni1—Ni1^v	54.7	Ni1^ix—Ti1—Ni1^xiv	70.5
Ni1ⁱⁱⁱ—Ni1—Ni1^v	90.0	Ni1^xii—Ti1—Ni1^xiv	109.5
Ti1ⁱ—Ni1—Ni1^viii	125.3	Ni1^viii—Ti1—Ni1^xiv	70.5
Ti1—Ni1—Ni1^viii	54.7	Ni1^xiii—Ti1—Ni1^xiv	109.5
Ti1ⁱⁱ—Ni1—Ni1^viii	54.7	Ni1^x—Ti1—Ti1^viii	54.7
Ti1ⁱⁱⁱ—Ni1—Ni1^viii	54.7	Ni1—Ti1—Ti1^viii	125.3
Ti1^iv—Ni1—Ni1^viii	54.7	V1—Ti1—Ti1^viii	125.3
Ti1^v—Ni1—Ni1^viii	125.3	Ni1^xi—Ti1—Ti1^viii	125.3
Ti1^vi—Ni1—Ni1^viii	125.3	Ni1^ix—Ti1—Ti1^viii	125.3
Ti1^vii—Ni1—Ni1^viii	125.3	Ni1^xii—Ti1—Ti1^viii	125.3
Ni1ⁱⁱⁱ—Ni1—Ni1^viii	90.0	Ni1^viii—Ti1—Ti1^viii	54.7
Ni1^v—Ni1—Ni1^viii	180.0	Ni1^xiii—Ti1—Ti1^viii	54.7
Ti1ⁱ—Ni1—Ni1^ix	125.3	Ni1^xiv—Ti1—Ti1^viii	54.7
Ti1—Ni1—Ni1^ix	54.7	Ni1^x—Ti1—Ti1^v	125.3
Ti1ⁱⁱ—Ni1—Ni1^ix	54.7	Ni1—Ti1—Ti1^v	54.7
Ti1ⁱⁱⁱ—Ni1—Ni1^ix	125.3	Ni1^xi—Ti1—Ti1^v	54.7
Ti1^iv—Ni1—Ni1^ix	125.3	Ni1^ix—Ti1—Ti1^v	54.7
Ti1^v—Ni1—Ni1^ix	54.7	Ni1^xii—Ti1—Ti1^v	54.7
Ti1^vi—Ni1—Ni1^ix	54.7	Ni1^viii—Ti1—Ti1^v	125.3
Ti1^vii—Ni1—Ni1^ix	125.3	Ni1^xiii—Ti1—Ti1^v	125.3
Ni1ⁱⁱⁱ—Ni1—Ni1^ix	180.0	Ni1^xiv—Ti1—Ti1^v	125.3
Ni1^v—Ni1—Ni1^ix	90.0	Ti1^viii—Ti1—Ti1^v	180.0
Ni1^viii—Ni1—Ni1^ix	90.0	Ni1^x—Ti1—Ti1ⁱⁱⁱ	125.3
Ti1ⁱ—V1—Ti1	180.0	Ni1—Ti1—Ti1ⁱⁱⁱ	54.7
Ti1ⁱ—V1—Ti1ⁱⁱ	109.5	Ni1^xi—Ti1—Ti1ⁱⁱⁱ	54.7
Ti1—V1—Ti1ⁱⁱ	70.5	Ni1^ix—Ti1—Ti1ⁱⁱⁱ	125.3
Ti1ⁱ—V1—Ti1^vii	70.5	Ni1^xii—Ti1—Ti1ⁱⁱⁱ	125.3
Ti1—V1—Ti1^vii	109.5	Ni1^viii—Ti1—Ti1ⁱⁱⁱ	54.7
Ti1ⁱⁱ—V1—Ti1^vii	180.0	Ni1^xiii—Ti1—Ti1ⁱⁱⁱ	54.7
Ti1ⁱ—V1—Ti1^vi	70.5	Ni1^xiv—Ti1—Ti1ⁱⁱⁱ	125.3
Ti1—V1—Ti1^vi	109.5	Ti1^viii—Ti1—Ti1ⁱⁱⁱ	90.0
Ti1ⁱⁱ—V1—Ti1^vi	70.5	Ti1^v—Ti1—Ti1ⁱⁱⁱ	90.0

Symmetry codes: (i) x−1, y−1, z−1; (ii) x−1, y, z; (iii) x, y−1, z; (iv) x−1, y−1, z; (v) x, y, z−1; (vi) x−1, y, z−1; (vii) x, y−1, z−1; (viii) x, y, z+1; (ix) x, y+1, z; (x) x+1, y+1, z+1; (xi) x+1, y, z; (xii) x+1, y+1, z; (xiii) x+1, y, z+1; (xiv) x, y+1, z+1.

Funding information

Funding for this research was provided by: The National Natural Science Foundation of China (grant No. 52173231; grant No. 51925105); Hebei Natural Science Foundation (grant No. E2022203182); The Innovation Ability Promotion Project of Hebei supported by Hebei Key Lab for Optimizing Metal Product Technology and Performance (grant No. 22567609H).

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