cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1709955
title: Materials Data on Nd26Ga7Co10 by Materials Project

description: Nd26Co10Ga7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are six inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to four Co and two Ga atoms. There are a spread of Nd–Co bond distances ranging from 2.92–3.56 Å. There are one shorter (3.20 Å) and one longer (3.29 Å) Nd–Ga bond lengths. In the second Nd site, Nd is bonded in a 6-coordinate geometry to two equivalent Co and four Ga atoms. Both Nd–Co bond lengths are 3.00 Å. There are a spread of Nd–Ga bond distances ranging from 3.19–3.69 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to four Co atoms. There are two shorter (2.84 Å) and two longer (3.11 Å) Nd–Co bond lengths. In the fourth Nd site, Nd is bonded to four Ga atoms to form edge-sharing NdGa4 tetrahedra. There are two shorter (3.09 Å) and two longer (3.13 Å) Nd–Ga bond lengths. In the fifth Nd site, Nd is bonded in a 6-coordinate geometry to three Co and three Ga atoms. There are a spread of Nd–Co bond distances ranging from 2.73–3.03 Å. There are a spread of Nd–Ga bond distances ranging from 3.13–3.46 Å. In the sixth Nd site, Nd is bonded in a 6-coordinate geometry to four Co and two equivalent Ga atoms. There are two shorter (2.89 Å) and two longer (3.31 Å) Nd–Co bond lengths. Both Nd–Ga bond lengths are 3.45 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Nd and one Ga atom. The Co–Ga bond length is 2.98 Å. In the second Co site, Co is bonded in a 8-coordinate geometry to eight Nd atoms. In the third Co site, Co is bonded in a 10-coordinate geometry to eight Nd and two Co atoms. There are one shorter (2.78 Å) and one longer (2.83 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 9-coordinate geometry to eight Nd and one Co atom. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a body-centered cubic geometry to eight equivalent Nd atoms. In the second Ga site, Ga is bonded in a 11-coordinate geometry to ten Nd and one Co atom. In the third Ga site, Ga is bonded in a 10-coordinate geometry to ten Nd atoms.
DOI: 10.17188/1709956
title: Materials Data on La2Cu3Ni by Materials Project

description: La2NiCu3 is hexagonal omega structure-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to four equivalent Ni and eight Cu atoms to form a mixture of edge and face-sharing LaCu8Ni4 cuboctahedra. There are two shorter (3.02 Å) and two longer (3.29 Å) La–Ni bond lengths. There are a spread of La–Cu bond distances ranging from 3.05–3.20 Å. In the second La site, La is bonded to two equivalent Ni and ten Cu atoms to form a mixture of edge and face-sharing LaCu10Ni2 cuboctahedra. Both La–Ni bond lengths are 3.01 Å. There are a spread of La–Cu bond distances ranging from 3.11–3.20 Å. Ni is bonded in a 9-coordinate geometry to six La and three Cu atoms. There are a spread of Ni–Cu bond distances ranging from 2.45–2.47 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to six La and three Cu atoms. There are two shorter (2.48 Å) and one longer (2.52 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six La, one Ni, and two equivalent Cu atoms. In the third Cu site, Cu is bonded in a 9-coordinate geometry to six La, two equivalent Ni, and one Cu atom.
DOI: 10.17188/1709957
title: Materials Data on CS(NO)2 by Materials Project

description: CN2SO2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four cyanamide molecules and four sulfur dioxide molecules.
DOI: 10.17188/1709958
title: Materials Data on Ta2NbRe by Materials Project

description: Ta2NbRe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2NbRe ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Nb and one Re atom. The Ta–Nb bond length is 2.37 Å. The Ta–Re bond length is 2.32 Å. Nb is bonded in a linear geometry to two equivalent Ta atoms. Re is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1709959
title: Materials Data on Ba3V4PbO14 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: 10.17188/1709960
title: Materials Data on Sb4Xe2F19 by Materials Project

description: (Xe)2Sb4F19 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four xenon molecules and two Sb4F19 clusters. In each Sb4F19 cluster, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share a cornercorner with one SbF6 octahedra and a cornercorner with one SbF5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sb–F bond distances ranging from 1.88–2.09 Å. In the second Sb site, Sb is bonded to five F atoms to form distorted corner-sharing SbF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sb–F bond distances ranging from 1.89–2.21 Å. There are ten inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a linear geometry to two equivalent Sb atoms. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms.
DOI: 10.17188/1709961
title: Materials Data on K8SbO3 by Materials Project

description: K8SbO3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to one Sb2- and three equivalent O2- atoms to form a mixture of distorted edge and corner-sharing KSbO3 tetrahedra. The K–Sb bond length is 3.29 Å. All K–O bond lengths are 2.98 Å. Sb2- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms. O2- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms.
DOI: 10.17188/1709962
title: Materials Data on CeBi2Au by Materials Project

description: CeAuBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce is bonded to four equivalent Au and eight Bi atoms to form a mixture of edge, corner, and face-sharing CeBi8Au4 cuboctahedra. All Ce–Au bond lengths are 3.29 Å. There are four shorter (3.34 Å) and four longer (3.56 Å) Ce–Bi bond lengths. Au is bonded in a distorted body-centered cubic geometry to four equivalent Ce and four equivalent Bi atoms. All Au–Bi bond lengths are 3.06 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Au atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.33 Å.
DOI: 10.17188/1709963
title: Materials Data on Co2P2O11 by Materials Project

description: (CoPO5)4O2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of eight water molecules and two CoPO5 sheets oriented in the (0, 0, 1) direction. In each CoPO5 sheet, there are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Co–O bond distances ranging from 1.83–2.13 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Co–O bond distances ranging from 1.82–2.11 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Co and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Co and one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Co and one P atom. In the fifth O site, O is bonded in a water-like geometry to two Co atoms. In the sixth O site, O is bonded in a single-bond geometry to one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Co and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Co atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Co and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one P atom.
DOI: 10.17188/1709964
title: Materials Data on FeNCl3 by Materials Project

description: (FeCl3)2N2 crystallizes in the hexagonal P6_3mc space group. The structure is one-dimensional and consists of two ammonia molecules and one FeCl3 ribbon oriented in the (0, 0, 1) direction. In the FeCl3 ribbon, Fe2+ is bonded to six equivalent Cl1- atoms to form face-sharing FeCl6 octahedra. There are three shorter (2.26 Å) and three longer (2.27 Å) Fe–Cl bond lengths. Cl1- is bonded in a distorted L-shaped geometry to two equivalent Fe2+ atoms.
DOI: 10.17188/1709965
title: Materials Data on VF4 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: 10.17188/1709966
title: Materials Data on ZrSiRu2 by Materials Project

description: ZrRu2Si is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Zr–Ru bond lengths are 2.70 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Si atoms. All Ru–Si bond lengths are 2.70 Å. Si is bonded in a distorted body-centered cubic geometry to eight equivalent Ru atoms.
DOI: 10.17188/1709967
title: Materials Data on Tm(CuTe)3 by Materials Project

description: TmCu3Te3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Tm3+ is bonded to six equivalent Te2- atoms to form TmTe6 octahedra that share corners with twelve equivalent CuTe4 tetrahedra, edges with three equivalent TmTe6 octahedra, and edges with six equivalent CuTe4 tetrahedra. All Tm–Te bond lengths are 3.04 Å. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent TmTe6 octahedra, corners with six equivalent CuTe4 tetrahedra, edges with two equivalent TmTe6 octahedra, and edges with three equivalent CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–59°. There are a spread of Cu–Te bond distances ranging from 2.61–2.67 Å. Te2- is bonded in a 6-coordinate geometry to two equivalent Tm3+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1709968
title: Materials Data on YbFe2 by Materials Project

description: YbFe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Yb–Fe bond distances ranging from 2.97–3.00 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Yb and six equivalent Fe atoms to form a mixture of corner, edge, and face-sharing FeYb6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.52 Å. In the second Fe site, Fe is bonded to six equivalent Yb and six Fe atoms to form a mixture of corner, edge, and face-sharing FeYb6Fe6 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.57 Å) Fe–Fe bond lengths.
DOI: 10.17188/1709969
title: Materials Data on YGa3Ni2 by Materials Project

description: YNi2Ga3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to twelve Ni and six Ga atoms. There are eight shorter (3.30 Å) and four longer (3.31 Å) Y–Ni bond lengths. All Y–Ga bond lengths are 2.99 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to six Ni and twelve Ga atoms. All Y–Ni bond lengths are 3.35 Å. There are a spread of Y–Ga bond distances ranging from 3.07–3.31 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to four Y, two equivalent Ni, and six Ga atoms. Both Ni–Ni bond lengths are 2.70 Å. There are four shorter (2.42 Å) and two longer (2.74 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to four Y, two Ni, and six Ga atoms. The Ni–Ni bond length is 2.70 Å. There are four shorter (2.42 Å) and two longer (2.75 Å) Ni–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Y, four equivalent Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.57 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three Y, four Ni, and two Ga atoms. There are one shorter (2.57 Å) and one longer (2.58 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded to four equivalent Y, four equivalent Ni, and four equivalent Ga atoms to form a mixture of corner and face-sharing GaY4Ga4Ni4 cuboctahedra. In the fourth Ga site, Ga is bonded to four equivalent Y, four equivalent Ni, and four Ga atoms to form a mixture of corner and face-sharing GaY4Ga4Ni4 cuboctahedra.
DOI: 10.17188/1709971
title: Materials Data on MnCrInS4 by Materials Project

description: MnInCrS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent MnS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent InS6 octahedra. There are two shorter (2.45 Å) and four longer (2.47 Å) Cr–S bond lengths. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with six equivalent CrS6 octahedra and corners with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are two shorter (2.39 Å) and two longer (2.43 Å) Mn–S bond lengths. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent MnS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent CrS6 octahedra. There are four shorter (2.61 Å) and two longer (2.64 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cr3+, one Mn2+, and two equivalent In3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+, one Mn2+, and one In3+ atom.
DOI: 10.17188/1709972
title: Materials Data on ZnCdO2 by Materials Project

description: ZnCdO2 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with six equivalent CdO4 tetrahedra and corners with six equivalent ZnO4 tetrahedra. There are three shorter (2.19 Å) and one longer (2.24 Å) Cd–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six equivalent CdO4 tetrahedra and corners with six equivalent ZnO4 tetrahedra. There are one shorter (1.98 Å) and three longer (2.07 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cd2+ and three equivalent Zn2+ atoms to form corner-sharing OZn3Cd tetrahedra. In the second O2- site, O2- is bonded to three equivalent Cd2+ and one Zn2+ atom to form corner-sharing OZnCd3 tetrahedra.
DOI: 10.17188/1709973
title: Materials Data on Ba2CoO4 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: 10.17188/1709974
title: Materials Data on BaGeO4 by Materials Project

description: BaGeO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.05 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.06 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.78 Å) and one longer (1.80 Å) Ge–O bond length. In the second Ge site, Ge is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Ba and one Ge atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ba and one Ge atom. In the third O site, O is bonded in a 1-coordinate geometry to three Ba and one Ge atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Ba and one Ge atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Ba and one Ge atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Ba and one Ge atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Ba and one Ge atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Ba and one Ge atom.
DOI: 10.17188/1709975
title: Materials Data on Lu4CoSn8 by Materials Project

description: Lu4CoSn8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Lu–Sn bond distances ranging from 3.16–3.50 Å. In the second Lu site, Lu is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Lu–Sn bond distances ranging from 3.13–3.35 Å. In the third Lu site, Lu is bonded in a 4-coordinate geometry to four equivalent Co and ten Sn atoms. All Lu–Co bond lengths are 3.42 Å. There are a spread of Lu–Sn bond distances ranging from 3.24–3.65 Å. In the fourth Lu site, Lu is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Lu–Sn bond distances ranging from 3.16–3.51 Å. Co is bonded in a 5-coordinate geometry to four equivalent Lu and five Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.42–2.51 Å. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four Lu, two equivalent Co, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.10 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four Lu and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.10 Å. In the third Sn site, Sn is bonded in a 10-coordinate geometry to four Lu, two equivalent Co, and four equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to four Lu and four equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 1-coordinate geometry to six Lu, one Co, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.93 Å. In the sixth Sn site, Sn is bonded in a 4-coordinate geometry to six Lu and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.03 Å. In the seventh Sn site, Sn is bonded in a 4-coordinate geometry to six Lu and two equivalent Sn atoms. In the eighth Sn site, Sn is bonded in a 4-coordinate geometry to six Lu and two equivalent Sn atoms.
DOI: 10.17188/1709976
title: Materials Data on NaVMoO6 by Materials Project

description: NaVMoO6 is Brookite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.52 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.52 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.35 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one V5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent V5+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one V5+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V5+, and one Mo6+ atom.
DOI: 10.17188/1709977
title: Materials Data on ZrTiB4 by Materials Project

description: ZrTiB4 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr2+ is bonded to twelve equivalent B+1.50- atoms to form ZrB12 cuboctahedra that share edges with twelve equivalent TiB12 cuboctahedra, faces with two equivalent TiB12 cuboctahedra, and faces with six equivalent ZrB12 cuboctahedra. All Zr–B bond lengths are 2.55 Å. Ti4+ is bonded to twelve equivalent B+1.50- atoms to form TiB12 cuboctahedra that share edges with twelve equivalent ZrB12 cuboctahedra, faces with two equivalent ZrB12 cuboctahedra, and faces with six equivalent TiB12 cuboctahedra. All Ti–B bond lengths are 2.39 Å. B+1.50- is bonded in a 9-coordinate geometry to three equivalent Zr2+, three equivalent Ti4+, and three equivalent B+1.50- atoms. All B–B bond lengths are 1.79 Å.