cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1709184
title: Materials Data on Al 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: 10.17188/1709185
title: Materials Data on V3CdO7 by Materials Project

description: CdV3O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.67–1.99 Å. In the second V4+ site, V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.03 Å. Cd2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.19–2.95 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three V4+ and one Cd2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ and two equivalent Cd2+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one Cd2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V4+ and one Cd2+ atom.
DOI: 10.17188/1709186
title: Materials Data on Mn2CrO4 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: 10.17188/1709187
title: Materials Data on CsPbCl3 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: 10.17188/1709189
title: Materials Data on Eu2CuSi3 by Materials Project

description: Eu2CuSi3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Eu is bonded to three equivalent Cu and nine Si atoms to form a mixture of edge and face-sharing EuCu3Si9 cuboctahedra. All Eu–Cu bond lengths are 3.17 Å. There are three shorter (3.17 Å) and six longer (3.26 Å) Eu–Si bond lengths. Cu is bonded in a 9-coordinate geometry to six equivalent Eu and three equivalent Si atoms. All Cu–Si bond lengths are 2.35 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Eu and three equivalent Si atoms. All Si–Si bond lengths are 2.35 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Eu and three equivalent Cu atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Eu and three equivalent Si atoms.
DOI: 10.17188/1709190
title: Materials Data on ZrSiO3 by Materials Project

description: ZrSiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr2+ is bonded to twelve equivalent O2- atoms to form ZrO12 cuboctahedra that share corners with twelve equivalent ZrO12 cuboctahedra, faces with six equivalent ZrO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. All Zr–O bond lengths are 2.59 Å. Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight equivalent ZrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Si–O bond lengths are 1.83 Å. O2- is bonded in a distorted linear geometry to four equivalent Zr2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1709191
title: Materials Data on BeCdO3 by Materials Project

description: BeCdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be is bonded to six equivalent O atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent CdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.81 Å. Cd is bonded to twelve equivalent O atoms to form CdO12 cuboctahedra that share corners with twelve equivalent CdO12 cuboctahedra, faces with six equivalent CdO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Cd–O bond lengths are 2.56 Å. O is bonded in a distorted linear geometry to two equivalent Be and four equivalent Cd atoms.
DOI: 10.17188/1709192
title: Materials Data on VO2 by Materials Project

description: VO2 is beta Vanadium nitride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 18–57°. There are a spread of V–O bond distances ranging from 1.81–2.07 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 18–57°. There are a spread of V–O bond distances ranging from 1.81–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three V4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three V4+ atoms.
DOI: 10.17188/1709193
title: Materials Data on Sr2YSb2O7 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: 10.17188/1709194
title: Materials Data on Rb4Mn(AsS4)2 by Materials Project

description: Rb4Mn(AsS4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.34–3.81 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.28–3.93 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.47–3.74 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.32–3.98 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share an edgeedge with one MnS6 octahedra and edges with three AsS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.59–2.82 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share edges with two equivalent MnS6 octahedra. There are a spread of As–S bond distances ranging from 2.15–2.21 Å. In the second As5+ site, As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share an edgeedge with one MnS6 octahedra. There are a spread of As–S bond distances ranging from 2.17–2.23 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Rb1+ and one As5+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Rb1+, one Mn2+, and one As5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+, one Mn2+, and one As5+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Rb1+, one Mn2+, and one As5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to six Rb1+ and one As5+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three Rb1+, two equivalent Mn2+, and one As5+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Rb1+ and one As5+ atom. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to three Rb1+, one Mn2+, and one As5+ atom.
DOI: 10.17188/1709195
title: Materials Data on Fe4OF7 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: 10.17188/1709196
title: Materials Data on Yb(MnAl)6 by Materials Project

description: Yb(MnAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to twelve Mn and eight Al atoms. There are four shorter (3.19 Å) and eight longer (3.32 Å) Yb–Mn bond lengths. There are a spread of Yb–Al bond distances ranging from 2.88–3.06 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Yb, four Mn, and six Al atoms to form a mixture of distorted edge, face, and corner-sharing MnYb2Mn4Al6 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.53 Å) Mn–Mn bond lengths. There are a spread of Mn–Al bond distances ranging from 2.52–2.63 Å. In the second Mn site, Mn is bonded to two equivalent Yb, four equivalent Mn, and six Al atoms to form a mixture of distorted edge, face, and corner-sharing MnYb2Mn4Al6 cuboctahedra. There are a spread of Mn–Al bond distances ranging from 2.59–2.69 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Yb, six Mn, and three Al atoms. There are one shorter (2.71 Å) and two longer (2.78 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Yb, six Mn, and three Al atoms. There are one shorter (2.83 Å) and two longer (3.03 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, six Mn, and four Al atoms.
DOI: 10.17188/1709197
title: Materials Data on BaZrP2 by Materials Project

description: BaZrP2 is Tungsten Carbide-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent P3- atoms to form distorted edge-sharing BaP6 octahedra. All Ba–P bond lengths are 3.25 Å. Zr4+ is bonded in a 6-coordinate geometry to six equivalent P3- atoms. All Zr–P bond lengths are 2.74 Å. P3- is bonded in a 6-coordinate geometry to three equivalent Ba2+ and three equivalent Zr4+ atoms.
DOI: 10.17188/1709198
title: Materials Data on Rb2YCl5 by Materials Project

description: Rb2YCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.41–3.94 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.34–3.80 Å. Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Y–Cl bond distances ranging from 2.58–2.74 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Y3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Rb1+ and two equivalent Y3+ atoms.
DOI: 10.17188/1709199
title: Materials Data on Ta2CrNO5 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: 10.17188/1709200
title: Materials Data on EuBiAu2 by Materials Project

description: EuAu2Bi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Eu–Au bond lengths are 3.18 Å. Au is bonded in a body-centered cubic geometry to four equivalent Eu and four equivalent Bi atoms. All Au–Bi bond lengths are 3.18 Å. Bi is bonded in a distorted body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1709202
title: Materials Data on P2H16PbC6(NO3)2 by Materials Project

description: (C3PH8)2Pb(NO3)2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional and consists of eight trimethylphosphine molecules and one Pb(NO3)2 framework. In the Pb(NO3)2 framework, Pb2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.65–3.16 Å. N3- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one N3- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one N3- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one N3- atom.
DOI: 10.17188/1709204
title: Materials Data on SmHg2 by Materials Project

description: SmHg2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded to eight equivalent Hg atoms to form edge-sharing SmHg8 hexagonal bipyramids. There are a spread of Sm–Hg bond distances ranging from 3.17–3.20 Å. Hg is bonded in a 4-coordinate geometry to four equivalent Sm atoms.
DOI: 10.17188/1709205
title: Materials Data on Ta8Cr3O24 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: 10.17188/1709207
title: Materials Data on SnH8C2Br3N by Materials Project

description: (CH3)2NH2SnBr3 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight dimethylazanium molecules and eight tribromotin molecules.
DOI: 10.17188/1709208
title: Materials Data on FePH5CO8 by Materials Project

description: FePH3O5CO2H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four carbon dioxide molecules; four water molecules; and one FePH3O5 sheet oriented in the (1, 0, 0) direction. In the FePH3O5 sheet, Fe2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.96–2.18 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one P5+ atom.
DOI: 10.17188/1709209
title: Materials Data on Th3(Si3Ru)4 by Materials Project

description: Th3(RuSi3)4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to twelve Si2- atoms to form ThSi12 cuboctahedra that share corners with four equivalent ThSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with eight equivalent ThSi12 cuboctahedra, faces with four equivalent RuSi7 hexagonal pyramids, and faces with two equivalent RuSi5 trigonal bipyramids. There are a spread of Th–Si bond distances ranging from 3.10–3.17 Å. In the second Th4+ site, Th4+ is bonded to twelve Si2- atoms to form distorted ThSi12 cuboctahedra that share corners with four equivalent ThSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with four equivalent ThSi12 cuboctahedra, edges with two equivalent RuSi7 hexagonal pyramids, faces with four equivalent ThSi12 cuboctahedra, and faces with four equivalent RuSi5 trigonal bipyramids. There are a spread of Th–Si bond distances ranging from 3.03–3.23 Å. There are two inequivalent Ru3+ sites. In the first Ru3+ site, Ru3+ is bonded to seven Si2- atoms to form distorted RuSi7 hexagonal pyramids that share corners with six ThSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, corners with four equivalent RuSi5 trigonal bipyramids, edges with two equivalent ThSi12 cuboctahedra, an edgeedge with one RuSi7 hexagonal pyramid, and faces with two equivalent ThSi12 cuboctahedra. There are a spread of Ru–Si bond distances ranging from 2.45–2.56 Å. In the second Ru3+ site, Ru3+ is bonded to five Si2- atoms to form distorted RuSi5 trigonal bipyramids that share corners with four equivalent RuSi7 hexagonal pyramids and faces with five ThSi12 cuboctahedra. There are one shorter (2.39 Å) and four longer (2.45 Å) Ru–Si bond lengths. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 1-coordinate geometry to four equivalent Th4+, one Ru3+, and four Si2- atoms. There are two shorter (2.48 Å) and two longer (2.50 Å) Si–Si bond lengths. In the second Si2- site, Si2- is bonded in a 9-coordinate geometry to two equivalent Th4+, three equivalent Ru3+, and four Si2- atoms. All Si–Si bond lengths are 2.65 Å. In the third Si2- site, Si2- is bonded in a 2-coordinate geometry to three Th4+, two Ru3+, and four Si2- atoms. There are one shorter (2.61 Å) and one longer (2.70 Å) Si–Si bond lengths. In the fourth Si2- site, Si2- is bonded in a 2-coordinate geometry to three Th4+, two Ru3+, and four Si2- atoms.
DOI: 10.17188/1709211
title: Materials Data on Ho2CoTe2(SO7)2 by Materials Project

description: Ho2CoTe2(SO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.57 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.05–2.13 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.92 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ho3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ho3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+, one Co2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+, one Co2+, and one Te4+ atom.
DOI: 10.17188/1709213
title: Materials Data on VOF2 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: 10.17188/1709214
title: Materials Data on LiSn2Ir by Materials Project

description: LiIrSn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiIrSn2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Sn atoms. Both Li–Sn bond lengths are 2.80 Å. Ir is bonded in a linear geometry to two equivalent Sn atoms. Both Ir–Sn bond lengths are 2.51 Å. Sn is bonded in a linear geometry to one Li and one Ir atom.
DOI: 10.17188/1709215
title: Materials Data on Li3Mn(CoO3)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: 10.17188/1709216
title: Materials Data on TiCuNi2 by Materials Project

description: TiNi2Cu is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ti is bonded to eight equivalent Ni and four equivalent Cu atoms to form TiCu4Ni8 cuboctahedra that share corners with two equivalent TiCu4Ni8 cuboctahedra, corners with eight equivalent NiTi4Cu4Ni4 cuboctahedra, corners with eight equivalent CuTi4Ni8 cuboctahedra, edges with six equivalent TiCu4Ni8 cuboctahedra, edges with twelve equivalent NiTi4Cu4Ni4 cuboctahedra, faces with six equivalent TiCu4Ni8 cuboctahedra, faces with six equivalent CuTi4Ni8 cuboctahedra, and faces with eight equivalent NiTi4Cu4Ni4 cuboctahedra. There are two shorter (2.55 Å) and six longer (2.58 Å) Ti–Ni bond lengths. There are two shorter (2.59 Å) and two longer (2.64 Å) Ti–Cu bond lengths. Ni is bonded to four equivalent Ti, four equivalent Ni, and four equivalent Cu atoms to form distorted NiTi4Cu4Ni4 cuboctahedra that share corners with four equivalent TiCu4Ni8 cuboctahedra, corners with four equivalent CuTi4Ni8 cuboctahedra, corners with ten equivalent NiTi4Cu4Ni4 cuboctahedra, edges with six equivalent TiCu4Ni8 cuboctahedra, edges with six equivalent NiTi4Cu4Ni4 cuboctahedra, edges with six equivalent CuTi4Ni8 cuboctahedra, faces with four equivalent TiCu4Ni8 cuboctahedra, faces with four equivalent CuTi4Ni8 cuboctahedra, and faces with twelve equivalent NiTi4Cu4Ni4 cuboctahedra. There are one shorter (2.58 Å) and three longer (2.60 Å) Ni–Ni bond lengths. There are a spread of Ni–Cu bond distances ranging from 2.50–2.63 Å. Cu is bonded to four equivalent Ti and eight equivalent Ni atoms to form CuTi4Ni8 cuboctahedra that share corners with two equivalent CuTi4Ni8 cuboctahedra, corners with eight equivalent TiCu4Ni8 cuboctahedra, corners with eight equivalent NiTi4Cu4Ni4 cuboctahedra, edges with six equivalent CuTi4Ni8 cuboctahedra, edges with twelve equivalent NiTi4Cu4Ni4 cuboctahedra, faces with six equivalent TiCu4Ni8 cuboctahedra, faces with six equivalent CuTi4Ni8 cuboctahedra, and faces with eight equivalent NiTi4Cu4Ni4 cuboctahedra.