cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1666519
title: Materials Data on K3Zn4As3O17 by Materials Project

description: K3Zn4As3O17 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.72–3.34 Å. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.71–3.02 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three ZnO4 tetrahedra and corners with three AsO4 tetrahedra. There is one shorter (1.97 Å) and three longer (1.98 Å) Zn–O bond length. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three ZnO4 tetrahedra and corners with three AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–1.99 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four ZnO4 tetrahedra. All As–O bond lengths are 1.73 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four ZnO4 tetrahedra. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three K atoms. In the third O site, O is bonded in a tetrahedral geometry to four Zn atoms. In the fourth O site, O is bonded in a trigonal planar geometry to one K, one Zn, and one As atom. In the fifth O site, O is bonded in a trigonal planar geometry to one K, one Zn, and one As atom. In the sixth O site, O is bonded in a trigonal planar geometry to one K, one Zn, and one As atom. In the seventh O site, O is bonded in a trigonal planar geometry to one K, one Zn, and one As atom. In the eighth O site, O is bonded in a trigonal planar geometry to one K, one Zn, and one As atom. In the ninth O site, O is bonded in a trigonal planar geometry to one K, one Zn, and one As atom.
DOI: 10.17188/1666520
title: Materials Data on Ni6Ge2B by Materials Project

description: Ni6Ge2B crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent B and two equivalent Ge atoms. Both Ni–B bond lengths are 2.08 Å. Both Ni–Ge bond lengths are 2.43 Å. In the second Ni site, Ni is bonded in a 5-coordinate geometry to one B and four equivalent Ge atoms. The Ni–B bond length is 2.36 Å. All Ni–Ge bond lengths are 2.44 Å. B is bonded in a 9-coordinate geometry to nine Ni atoms. Ge is bonded in a 9-coordinate geometry to nine Ni atoms.
DOI: 10.17188/1666521
title: Materials Data on CeGaNi4 by Materials Project

description: CeNi4Ga crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Ga atoms. There are a spread of Ce–Ni bond distances ranging from 2.74–3.17 Å. All Ce–Ga bond lengths are 3.24 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce, seven Ni, and two equivalent Ga atoms. There are a spread of Ni–Ni bond distances ranging from 2.48–2.85 Å. Both Ni–Ga bond lengths are 2.48 Å. In the second Ni site, Ni is bonded to four equivalent Ce, six Ni, and two equivalent Ga atoms to form NiCe4Ga2Ni6 cuboctahedra that share corners with four equivalent GaCe4Ni8 cuboctahedra, corners with twelve equivalent NiCe4Ga2Ni6 cuboctahedra, edges with four equivalent GaCe4Ni8 cuboctahedra, edges with six equivalent NiCe4Ga2Ni6 cuboctahedra, faces with four equivalent GaCe4Ni8 cuboctahedra, and faces with six equivalent NiCe4Ga2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.52 Å. Both Ni–Ga bond lengths are 2.44 Å. Ga is bonded to four equivalent Ce and eight Ni atoms to form distorted GaCe4Ni8 cuboctahedra that share corners with eight equivalent NiCe4Ga2Ni6 cuboctahedra, corners with eight equivalent GaCe4Ni8 cuboctahedra, edges with two equivalent GaCe4Ni8 cuboctahedra, edges with eight equivalent NiCe4Ga2Ni6 cuboctahedra, faces with two equivalent GaCe4Ni8 cuboctahedra, and faces with eight equivalent NiCe4Ga2Ni6 cuboctahedra.
DOI: 10.17188/1666522
title: Materials Data on Li24Mn7Cr5O36 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1666523
title: Materials Data on ZrNbB4 by Materials Project

description: ZrNbB4 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr4+ is bonded to twelve equivalent B+1.50- atoms to form ZrB12 cuboctahedra that share edges with twelve equivalent NbB12 cuboctahedra, faces with two equivalent NbB12 cuboctahedra, and faces with six equivalent ZrB12 cuboctahedra. All Zr–B bond lengths are 2.54 Å. Nb2+ is bonded to twelve equivalent B+1.50- atoms to form NbB12 cuboctahedra that share edges with twelve equivalent ZrB12 cuboctahedra, faces with two equivalent ZrB12 cuboctahedra, and faces with six equivalent NbB12 cuboctahedra. All Nb–B bond lengths are 2.47 Å. B+1.50- is bonded in a 9-coordinate geometry to three equivalent Zr4+, three equivalent Nb2+, and three equivalent B+1.50- atoms. All B–B bond lengths are 1.82 Å.
DOI: 10.17188/1666525
title: Materials Data on CeSiPd by Materials Project

description: CePdSi crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to one Ce, seven Pd, and five Si atoms. The Ce–Ce bond length is 3.40 Å. There are a spread of Ce–Pd bond distances ranging from 2.98–3.44 Å. There are a spread of Ce–Si bond distances ranging from 3.06–3.40 Å. In the second Ce site, Ce is bonded to five Pd and seven Si atoms to form a mixture of distorted edge and face-sharing CeSi7Pd5 cuboctahedra. There are a spread of Ce–Pd bond distances ranging from 3.04–3.40 Å. There are a spread of Ce–Si bond distances ranging from 3.11–3.26 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to six Ce and three equivalent Si atoms. There are a spread of Pd–Si bond distances ranging from 2.44–2.60 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.45–2.52 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to six Ce, two equivalent Pd, and one Si atom. The Si–Si bond length is 2.33 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to six Ce and four Pd atoms.
DOI: 10.17188/1666526
title: Materials Data on VO2F by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1666528
title: Materials Data on Ti3Nb by Materials Project

description: Ti3Nb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to twelve Ti atoms. There are a spread of Ti–Ti bond distances ranging from 2.82–3.24 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to seven Ti and three equivalent Nb atoms. All Ti–Ti bond lengths are 2.90 Å. There are two shorter (2.84 Å) and one longer (3.01 Å) Ti–Nb bond lengths. Nb is bonded in a 12-coordinate geometry to six equivalent Ti and four equivalent Nb atoms. All Nb–Nb bond lengths are 2.90 Å.
DOI: 10.17188/1666529
title: Materials Data on PrGdAl4 by Materials Project

description: GdPrAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to four equivalent Pr and twelve equivalent Al atoms. All Gd–Pr bond lengths are 3.43 Å. All Gd–Al bond lengths are 3.28 Å. Pr is bonded in a 12-coordinate geometry to four equivalent Gd and twelve equivalent Al atoms. All Pr–Al bond lengths are 3.28 Å. Al is bonded to three equivalent Gd, three equivalent Pr, and six equivalent Al atoms to form a mixture of corner, edge, and face-sharing AlPr3Gd3Al6 cuboctahedra. There are three shorter (2.79 Å) and three longer (2.80 Å) Al–Al bond lengths.
DOI: 10.17188/1666530
title: Materials Data on HIN2 by Materials Project

description: N2HI crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one I ribbon oriented in the (0, 0, 1) direction and one N2H ribbon oriented in the (0, 0, 1) direction. In the I ribbon, I1- is bonded in a linear geometry to two equivalent I1- atoms. Both I–I bond lengths are 3.56 Å. In the N2H ribbon, N is bonded in a distorted linear geometry to one N and one H1+ atom. The N–N bond length is 1.13 Å. The N–H bond length is 1.22 Å. H1+ is bonded in a linear geometry to two equivalent N atoms.
DOI: 10.17188/1666531
title: Materials Data on Li2V(OF)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1666535
title: Materials Data on SrBrO5 by Materials Project

description: SrO5Br crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one SrO5Br sheet oriented in the (0, 1, 0) direction. Sr is bonded to five O and two equivalent Br atoms to form a mixture of distorted edge and corner-sharing SrBr2O5 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.51–2.78 Å. There are one shorter (2.96 Å) and one longer (2.99 Å) Sr–Br bond lengths. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.25 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Sr and one O atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one O atom. The O–O bond length is 1.36 Å. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Sr and one O atom. The O–O bond length is 1.28 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. Br is bonded in a bent 150 degrees geometry to two equivalent Sr atoms.
DOI: 10.17188/1666537
title: Materials Data on Li2B3H14N by Materials Project

description: Li2B3NH14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight H+0.71+ atoms. There are a spread of Li–H bond distances ranging from 1.95–2.32 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.71+ atoms. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to one N3- and three H+0.71+ atoms. The B–N bond length is 1.59 Å. There is two shorter (1.22 Å) and one longer (1.23 Å) B–H bond length. N3- is bonded in a tetrahedral geometry to one B3- and three H+0.71+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are eight inequivalent H+0.71+ sites. In the first H+0.71+ site, H+0.71+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the second H+0.71+ site, H+0.71+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the third H+0.71+ site, H+0.71+ is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one B3- atom. In the fourth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to two equivalent Li1+ and one B3- atom. In the fifth H+0.71+ site, H+0.71+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the sixth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one N3- atom. In the seventh H+0.71+ site, H+0.71+ is bonded in a 1-coordinate geometry to two equivalent Li1+ and one B3- atom. In the eighth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1666538
title: Materials Data on Tm(NO3)3 by Materials Project

description: Tm(NO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Tm(NO3)3 sheet oriented in the (0, 0, 1) direction. Tm3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tm–O bond distances ranging from 2.32–2.81 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.32 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Tm3+ and one N5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tm3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Tm3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Tm3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Tm3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted L-shaped geometry to one Tm3+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Tm3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted L-shaped geometry to one Tm3+ and one N5+ atom.
DOI: 10.17188/1666539
title: Materials Data on CoH4S(NO2)2 by Materials Project

description: CoSO4(NH2)2 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional and consists of eight ammonia molecules and one CoSO4 framework. In the CoSO4 framework, Co4+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.12 Å) and two longer (2.13 Å) Co–O bond lengths. S2- is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one S2- atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one S2- atom.
DOI: 10.17188/1666540
title: Materials Data on Sr3LiTaO6 by Materials Project

description: Sr3LiTaO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.32 Å. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.92 Å. Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.02 Å. O2- is bonded in a 6-coordinate geometry to one Li1+, four equivalent Sr2+, and one Ta5+ atom.
DOI: 10.17188/1666541
title: Materials Data on Dy(FeGe)6 by Materials Project

description: DyFe6Ge6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded to twelve Fe and eight Ge atoms to form distorted DyFe12Ge8 hexagonal bipyramids that share corners with four equivalent DyFe12Ge8 hexagonal bipyramids, faces with eight equivalent FeDy2Fe4Ge6 cuboctahedra, and faces with four equivalent DyFe12Ge8 hexagonal bipyramids. There are a spread of Dy–Fe bond distances ranging from 3.24–3.29 Å. There are a spread of Dy–Ge bond distances ranging from 2.82–2.99 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Dy, four Fe, and six Ge atoms to form distorted FeDy2Fe4Ge6 cuboctahedra that share corners with four equivalent FeDy2Fe4Ge6 cuboctahedra, edges with two equivalent FeDy2Fe4Ge6 cuboctahedra, faces with four equivalent FeDy2Fe4Ge6 cuboctahedra, and faces with four equivalent DyFe12Ge8 hexagonal bipyramids. There are two shorter (2.55 Å) and two longer (2.57 Å) Fe–Fe bond lengths. There are a spread of Fe–Ge bond distances ranging from 2.51–2.68 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Dy, four Fe, and six Ge atoms. There are two shorter (2.55 Å) and two longer (2.57 Å) Fe–Fe bond lengths. There are a spread of Fe–Ge bond distances ranging from 2.51–2.66 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Dy, four Fe, and six Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.48–2.68 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to two equivalent Dy and six Fe atoms. In the second Ge site, Ge is bonded in a 7-coordinate geometry to one Dy and six Fe atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Dy, six Fe, and one Ge atom. The Ge–Ge bond length is 2.50 Å. In the fourth Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Dy and six Fe atoms. In the fifth Ge site, Ge is bonded in a 6-coordinate geometry to six Fe atoms.
DOI: 10.17188/1666542
title: Materials Data on Li6Fe(O2F)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1666543
title: Materials Data on FeOF by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1666544
title: Materials Data on FeCoSi2 by Materials Project

description: FeCoSi2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Fe is bonded in a 7-coordinate geometry to four equivalent Co and seven Si atoms. There are a spread of Fe–Co bond distances ranging from 2.71–2.76 Å. There are a spread of Fe–Si bond distances ranging from 2.28–2.48 Å. Co is bonded in a 7-coordinate geometry to four equivalent Fe, two equivalent Co, and seven Si atoms. Both Co–Co bond lengths are 2.70 Å. There are a spread of Co–Si bond distances ranging from 2.30–2.49 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four equivalent Fe and three equivalent Co atoms. In the second Si site, Si is bonded in a 7-coordinate geometry to three equivalent Fe and four equivalent Co atoms.
DOI: 10.17188/1666545
title: Materials Data on NaAl(H2N)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1666546
title: Materials Data on CuBiSe2 by Materials Project

description: CuBiSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cu1+ is bonded to six equivalent Se2- atoms to form CuSe6 octahedra that share corners with six equivalent BiSe6 octahedra, edges with six equivalent CuSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Cu–Se bond lengths are 2.71 Å. Bi3+ is bonded to six equivalent Se2- atoms to form BiSe6 octahedra that share corners with six equivalent CuSe6 octahedra, edges with six equivalent CuSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Bi–Se bond lengths are 2.97 Å. Se2- is bonded to three equivalent Cu1+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing SeCu3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1666548
title: Materials Data on Nd2Mn5Co12 by Materials Project

description: Nd2Mn5Co12 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Nd–Co bond distances ranging from 2.98–3.24 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to eight Mn and twelve Co atoms. There are two shorter (3.01 Å) and six longer (3.18 Å) Nd–Mn bond lengths. There are six shorter (3.02 Å) and six longer (3.12 Å) Nd–Co bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 11-coordinate geometry to one Nd, four Mn, and nine Co atoms. There are one shorter (2.22 Å) and three longer (2.60 Å) Mn–Mn bond lengths. There are three shorter (2.64 Å) and six longer (2.66 Å) Mn–Co bond lengths. In the second Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Nd, two equivalent Mn, and eight Co atoms. There are four shorter (2.42 Å) and four longer (2.43 Å) Mn–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two Nd, four Mn, and six Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.65 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Nd, three Mn, and six Co atoms. Both Co–Co bond lengths are 2.42 Å.
DOI: 10.17188/1666549
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 four equivalent Ti and eight equivalent Ni atoms to form distorted TiTi4Ni8 cuboctahedra that share corners with twelve equivalent TiTi4Ni8 cuboctahedra, edges with eight equivalent TiTi4Ni8 cuboctahedra, edges with sixteen equivalent NiTi8Ni4 cuboctahedra, faces with eight equivalent NiTi8Ni4 cuboctahedra, and faces with ten equivalent TiTi4Ni8 cuboctahedra. All Ti–Ti bond lengths are 2.71 Å. There are a spread of Ti–Ni bond distances ranging from 2.59–2.71 Å. Ni is bonded to eight equivalent Ti and four equivalent Ni atoms to form distorted NiTi8Ni4 cuboctahedra that share corners with twelve equivalent NiTi8Ni4 cuboctahedra, edges with eight equivalent NiTi8Ni4 cuboctahedra, edges with sixteen equivalent TiTi4Ni8 cuboctahedra, faces with eight equivalent TiTi4Ni8 cuboctahedra, and faces with ten equivalent NiTi8Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.70 Å.