cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1317397
title: Materials Data on RbSnBr3 by Materials Project

description: RbSnBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.65–3.99 Å. Sn2+ is bonded to six Br1- atoms to form edge-sharing SnBr6 octahedra. There are a spread of Sn–Br bond distances ranging from 2.81–3.26 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Sn2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three equivalent Sn2+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Sn2+ atom.
DOI: 10.17188/1317398
title: Materials Data on TlNiO3 by Materials Project

description: TlNiO3 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ni3+ is bonded to six O2- atoms to form distorted corner-sharing NiO6 pentagonal pyramids. There are a spread of Ni–O bond distances ranging from 1.92–2.02 Å. Tl3+ is bonded in a 7-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.31–2.48 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni3+ and one Tl3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ni3+ and two equivalent Tl3+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ni3+ and two equivalent Tl3+ atoms.
DOI: 10.17188/1317399
title: Materials Data on CaTlCl3 by Materials Project

description: TlCaCl3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing CaCl6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are two shorter (2.76 Å) and four longer (2.78 Å) Ca–Cl bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.16–3.48 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and three equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Tl1+ atoms.
DOI: 10.17188/1317400
title: Materials Data on Nb2CS by Materials Project

description: Nb2SC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb3+ is bonded to three equivalent C4- and three equivalent S2- atoms to form a mixture of corner, edge, and face-sharing NbC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. All Nb–C bond lengths are 2.22 Å. All Nb–S bond lengths are 2.64 Å. C4- is bonded to six equivalent Nb3+ atoms to form CNb6 octahedra that share corners with six equivalent SNb6 pentagonal pyramids, edges with six equivalent CNb6 octahedra, and edges with six equivalent SNb6 pentagonal pyramids. S2- is bonded to six equivalent Nb3+ atoms to form distorted SNb6 pentagonal pyramids that share corners with six equivalent CNb6 octahedra, edges with six equivalent CNb6 octahedra, and edges with six equivalent SNb6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 13°.
DOI: 10.17188/1317401
title: Materials Data on RbInBr3 by Materials Project

description: RbInBr3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent Br1- atoms. There are three shorter (3.56 Å) and three longer (3.78 Å) Rb–Br bond lengths. In2+ is bonded to six equivalent Br1- atoms to form corner-sharing InBr6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are three shorter (2.89 Å) and three longer (2.92 Å) In–Br bond lengths. Br1- is bonded to two equivalent Rb1+ and two equivalent In2+ atoms to form a mixture of distorted edge and corner-sharing BrRb2In2 trigonal pyramids.
DOI: 10.17188/1317402
title: Materials Data on TlNiO3 by Materials Project

description: TlNiO3 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ni3+ is bonded to six equivalent O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There is three shorter (1.95 Å) and three longer (1.97 Å) Ni–O bond length. Tl3+ is bonded in a 3-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.20 Å) and three longer (2.52 Å) Tl–O bond lengths. O2- is bonded in a 4-coordinate geometry to two equivalent Ni3+ and two equivalent Tl3+ atoms.
DOI: 10.17188/1317403
title: Materials Data on Al by Materials Project

description: Al is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Al is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Al–Al bond lengths are 2.79 Å.
DOI: 10.17188/1317404
title: Materials Data on Br by Materials Project

description: Br is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules. Br is bonded in a 12-coordinate geometry to atoms.
DOI: 10.17188/1317405
title: Materials Data on Br by Materials Project

description: Br crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Br ribbons oriented in the (1, 0, 0) direction. Br is bonded in a linear geometry to two equivalent Br atoms. Both Br–Br bond lengths are 2.56 Å.
DOI: 10.17188/1317406
title: Materials Data on C by Materials Project

description: C is alpha Po structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. C is bonded to six equivalent C atoms to form a mixture of edge and corner-sharing CC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All C–C bond lengths are 1.78 Å.
DOI: 10.17188/1317407
title: Materials Data on H9C8NO2 by Materials Project

description: C8H9NO2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two C8H9NO2 ribbons oriented in the (2, 0, 1) direction. there are eight inequivalent C+0.25- sites. In the first C+0.25- site, C+0.25- is bonded in a trigonal non-coplanar geometry to one C+0.25- and three H1+ atoms. The C–C bond length is 1.51 Å. All C–H bond lengths are 1.10 Å. In the second C+0.25- site, C+0.25- is bonded in a distorted trigonal planar geometry to two C+0.25- and one N3- atom. Both C–C bond lengths are 1.40 Å. The C–N bond length is 1.42 Å. In the third C+0.25- site, C+0.25- is bonded in a distorted single-bond geometry to two C+0.25- and one H1+ atom. The C–C bond length is 1.39 Å. The C–H bond length is 1.09 Å. In the fourth C+0.25- site, C+0.25- is bonded in a distorted trigonal planar geometry to two C+0.25- and one H1+ atom. The C–C bond length is 1.40 Å. The C–H bond length is 1.09 Å. In the fifth C+0.25- site, C+0.25- is bonded in a distorted trigonal planar geometry to one C+0.25-, one N3-, and one O2- atom. The C–N bond length is 1.36 Å. The C–O bond length is 1.26 Å. In the sixth C+0.25- site, C+0.25- is bonded in a distorted single-bond geometry to one C+0.25- and one O2- atom. The C–O bond length is 1.37 Å. In the seventh C+0.25- site, C+0.25- is bonded in a distorted single-bond geometry to one C+0.25- and one H1+ atom. The C–C bond length is 1.39 Å. The C–H bond length is 1.09 Å. In the eighth C+0.25- site, C+0.25- is bonded in a distorted trigonal planar geometry to two C+0.25- and one H1+ atom. The C–H bond length is 1.09 Å. N3- is bonded in a trigonal planar geometry to two C+0.25- and one H1+ atom. The N–H bond length is 1.03 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25- atom. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one C+0.25- and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one C+0.25- and one H1+ atom.
DOI: 10.17188/1317408
title: Materials Data on K by Materials Project

description: K is alpha Po structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K is bonded to six equivalent K atoms to form a mixture of corner and edge-sharing KK6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (4.27 Å) and four longer (4.35 Å) K–K bond lengths.
DOI: 10.17188/1317409
title: Materials Data on Cu by Materials Project

description: Cu is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Cu is bonded in a distorted body-centered cubic geometry to eight equivalent Cu atoms. All Cu–Cu bond lengths are 2.49 Å.
DOI: 10.17188/1317410
title: Materials Data on YC by Materials Project

description: YC is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y3+ is bonded to six equivalent C3- atoms to form a mixture of corner and edge-sharing YC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–C bond lengths are 2.55 Å. C3- is bonded to six equivalent Y3+ atoms to form a mixture of corner and edge-sharing CY6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1317411
title: Materials Data on YC by Materials Project

description: YC is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Y3+ is bonded to four equivalent C3- atoms to form corner-sharing YC4 tetrahedra. All Y–C bond lengths are 2.37 Å. C3- is bonded to four equivalent Y3+ atoms to form corner-sharing CY4 tetrahedra.
DOI: 10.17188/1317412
title: Materials Data on YC by Materials Project

description: YC is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent C3- atoms. All Y–C bond lengths are 2.69 Å. C3- is bonded in a body-centered cubic geometry to eight equivalent Y3+ atoms.
DOI: 10.17188/1317413
title: Materials Data on YSb by Materials Project

description: YSb is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent Sb3- atoms. All Y–Sb bond lengths are 3.30 Å. Sb3- is bonded in a body-centered cubic geometry to eight equivalent Y3+ atoms.
DOI: 10.17188/1317414
title: Materials Data on YN by Materials Project

description: YN is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Y3+ is bonded to six equivalent N3- atoms to form a mixture of distorted edge, corner, and face-sharing YN6 pentagonal pyramids. All Y–N bond lengths are 2.47 Å. N3- is bonded to six equivalent Y3+ atoms to form a mixture of distorted edge, corner, and face-sharing NY6 pentagonal pyramids.
DOI: 10.17188/1317415
title: Materials Data on Nb2AsC by Materials Project

description: Nb2AsC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb+3.50+ is bonded to three equivalent C4- and three equivalent As3- atoms to form a mixture of distorted face, edge, and corner-sharing NbAs3C3 octahedra. The corner-sharing octahedra tilt angles range from 0–42°. All Nb–C bond lengths are 2.24 Å. All Nb–As bond lengths are 2.69 Å. C4- is bonded to six equivalent Nb+3.50+ atoms to form CNb6 octahedra that share corners with six equivalent AsNb6 pentagonal pyramids, edges with six equivalent CNb6 octahedra, and edges with six equivalent AsNb6 pentagonal pyramids. As3- is bonded to six equivalent Nb+3.50+ atoms to form distorted AsNb6 pentagonal pyramids that share corners with six equivalent CNb6 octahedra, edges with six equivalent CNb6 octahedra, and edges with six equivalent AsNb6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 14°.
DOI: 10.17188/1317416
title: Materials Data on TcN by Materials Project

description: TcN is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tc3+ is bonded to six equivalent N3- atoms to form a mixture of distorted corner, edge, and face-sharing TcN6 pentagonal pyramids. All Tc–N bond lengths are 2.18 Å. N3- is bonded to six equivalent Tc3+ atoms to form a mixture of distorted corner, edge, and face-sharing NTc6 pentagonal pyramids.
DOI: 10.17188/1317417
title: Materials Data on ThC by Materials Project

description: ThC is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to eight equivalent C4- atoms. All Th–C bond lengths are 2.77 Å. C4- is bonded in a body-centered cubic geometry to eight equivalent Th4+ atoms.
DOI: 10.17188/1317418
title: Materials Data on TiN by Materials Project

description: TiN is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Ti–N bond lengths are 2.29 Å. N3- is bonded in a body-centered cubic geometry to eight equivalent Ti3+ atoms.
DOI: 10.17188/1317420
title: Materials Data on TlS by Materials Project

description: TlS is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six equivalent S1- atoms to form a mixture of corner and edge-sharing TlS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Tl–S bond lengths are 2.78 Å. In the second Tl1+ site, Tl1+ is bonded to six equivalent S1- atoms to form a mixture of corner and edge-sharing TlS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Tl–S bond lengths are 3.17 Å. S1- is bonded to six Tl1+ atoms to form a mixture of corner and edge-sharing STl6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1317421
title: Materials Data on KO3 by Materials Project

description: KO3 is Baddeleyite-like structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. K is bonded to seven O atoms to form distorted KO7 pentagonal bipyramids that share corners with eight equivalent KO7 pentagonal bipyramids, corners with two equivalent OK3O tetrahedra, and edges with two equivalent KO7 pentagonal bipyramids. There are a spread of K–O bond distances ranging from 2.81–3.06 Å. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent K and one O atom to form OK3O tetrahedra that share a cornercorner with one KO7 pentagonal bipyramid, corners with twelve equivalent OK3O tetrahedra, and edges with two equivalent OK3O tetrahedra. The O–O bond length is 1.37 Å. In the second O site, O is bonded in a trigonal planar geometry to one K and two equivalent O atoms.
DOI: 10.17188/1317422
title: Materials Data on K2O by Materials Project

description: K2O crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one K2O sheet oriented in the (0, 0, 1) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All K–O bond lengths are 2.71 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to four equivalent O2- atoms. There are three shorter (2.67 Å) and one longer (3.21 Å) K–O bond lengths. O2- is bonded in a 7-coordinate geometry to seven K1+ atoms.
DOI: 10.17188/1317423
title: Materials Data on K2O by Materials Project

description: K2O is Hydrophilite-like structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. K1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. There are two shorter (2.68 Å) and one longer (2.71 Å) K–O bond lengths. O2- is bonded to six equivalent K1+ atoms to form a mixture of edge and corner-sharing OK6 octahedra. The corner-sharing octahedral tilt angles are 53°.
DOI: 10.17188/1317424
title: Materials Data on KO2 by Materials Project

description: KO2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. K is bonded to six equivalent O atoms to form KO6 octahedra that share corners with twelve equivalent KO6 octahedra and corners with six equivalent OK3O tetrahedra. The corner-sharing octahedral tilt angles are 75°. All K–O bond lengths are 2.77 Å. O is bonded to three equivalent K and one O atom to form OK3O tetrahedra that share corners with three equivalent KO6 octahedra and corners with fifteen equivalent OK3O tetrahedra. The corner-sharing octahedral tilt angles are 66°. The O–O bond length is 1.35 Å.
DOI: 10.17188/1317425
title: Materials Data on K2O2 by Materials Project

description: K2O2 is alpha boron-derived structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (2.65 Å) and two longer (2.77 Å) K–O bond lengths. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.74 Å) and four longer (2.89 Å) K–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 7-coordinate geometry to six K and one O atom. The O–O bond length is 1.53 Å. In the second O site, O is bonded to six K and one O atom to form a mixture of distorted face, edge, and corner-sharing OK6O pentagonal bipyramids. The O–O bond length is 1.54 Å.
DOI: 10.17188/1317426
title: Materials Data on TlFeSe2 by Materials Project

description: TlFeSe2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent Se2- atoms to form corner-sharing FeSe4 tetrahedra. All Fe–Se bond lengths are 2.38 Å. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.40 Å. Se2- is bonded in a distorted water-like geometry to two equivalent Fe3+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1317427
title: Materials Data on TlCdTe2 by Materials Project

description: CdTlTe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent Te+1.50- atoms to form CdTe6 octahedra that share corners with twelve equivalent TlTe6 octahedra, edges with six equivalent CdTe6 octahedra, and faces with two equivalent TlTe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cd–Te bond lengths are 3.05 Å. Tl1+ is bonded to six equivalent Te+1.50- atoms to form TlTe6 octahedra that share corners with twelve equivalent CdTe6 octahedra, edges with six equivalent TlTe6 octahedra, and faces with two equivalent CdTe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Tl–Te bond lengths are 3.29 Å. Te+1.50- is bonded in a 6-coordinate geometry to three equivalent Cd2+ and three equivalent Tl1+ atoms.
DOI: 10.17188/1317428
title: Materials Data on TlCrSe2 by Materials Project

description: TlCrSe2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three TlCrSe2 sheets oriented in the (0, 0, 1) direction. Cr3+ is bonded to six Se2- atoms to form distorted edge-sharing CrSe6 pentagonal pyramids. There are three shorter (2.44 Å) and three longer (2.45 Å) Cr–Se bond lengths. Tl1+ is bonded in a distorted single-bond geometry to one Se2- atom. The Tl–Se bond length is 3.25 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Cr3+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Tl1+ atom.
DOI: 10.17188/1317429
title: Materials Data on TlCdS2 by Materials Project

description: CdTlS2 is Caswellsilverite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent S+1.50- atoms to form distorted CdS6 pentagonal pyramids that share corners with six equivalent TlS6 pentagonal pyramids, edges with six equivalent CdS6 pentagonal pyramids, and edges with six equivalent TlS6 pentagonal pyramids. All Cd–S bond lengths are 2.77 Å. Tl1+ is bonded to six equivalent S+1.50- atoms to form distorted TlS6 pentagonal pyramids that share corners with six equivalent CdS6 pentagonal pyramids, edges with six equivalent CdS6 pentagonal pyramids, and edges with six equivalent TlS6 pentagonal pyramids. All Tl–S bond lengths are 2.95 Å. S+1.50- is bonded to three equivalent Cd2+ and three equivalent Tl1+ atoms to form a mixture of edge, corner, and face-sharing STl3Cd3 octahedra. The corner-sharing octahedra tilt angles range from 45–48°.
DOI: 10.17188/1317430
title: Materials Data on K2O by Materials Project

description: K2O crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.06 Å. In the second K1+ site, K1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.63–2.89 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to six K1+ atoms. In the second O2- site, O2- is bonded in a 9-coordinate geometry to nine K1+ atoms. In the third O2- site, O2- is bonded in a 9-coordinate geometry to nine K1+ atoms.
DOI: 10.17188/1317431
title: Materials Data on TiNi by Materials Project

description: NiTi is Tetraauricupride structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ti is bonded to eight equivalent Ni atoms to form a mixture of distorted corner, edge, and face-sharing TiNi8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.61–2.65 Å. Ni is bonded to eight equivalent Ti atoms to form a mixture of distorted corner, edge, and face-sharing NiTi8 cuboctahedra.