cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1314128
title: Materials Data on HoVB4 by Materials Project

description: HoVB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ho3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Ho–B bond distances ranging from 2.62–2.77 Å. V3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of V–B bond distances ranging from 2.29–2.32 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Ho3+, two equivalent V3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.77–1.85 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Ho3+, two equivalent V3+, and three B+1.50- atoms. The B–B bond length is 1.84 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Ho3+, two equivalent V3+, and three B+1.50- atoms. There is one shorter (1.76 Å) and one longer (1.79 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Ho3+, four equivalent V3+, and three B+1.50- atoms. The B–B bond length is 1.76 Å.
DOI: 10.17188/1314129
title: Materials Data on K3Si by Materials Project

description: K3Si is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing KK4Si4 tetrahedra. All K–K bond lengths are 3.70 Å. All K–Si bond lengths are 3.70 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms. Si is bonded in a body-centered cubic geometry to eight equivalent K atoms.
DOI: 10.17188/1314130
title: Materials Data on LuB4Os by Materials Project

description: LuOsB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Lu3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Lu–B bond distances ranging from 2.61–2.76 Å. Os3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Os–B bond distances ranging from 2.24–2.41 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Os3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.74–1.87 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Os3+, and three B+1.50- atoms. The B–B bond length is 1.84 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Os3+, and three B+1.50- atoms. Both B–B bond lengths are 1.73 Å. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four equivalent Os3+, and three B+1.50- atoms. The B–B bond length is 1.73 Å.
DOI: 10.17188/1314131
title: Materials Data on FeRe by Materials Project

description: FeRe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Re is bonded to six equivalent Re and six equivalent Fe atoms to form ReFe6Re6 cuboctahedra that share corners with eighteen equivalent ReFe6Re6 cuboctahedra, edges with six equivalent ReFe6Re6 cuboctahedra, edges with twelve equivalent FeFe6Re6 cuboctahedra, faces with eight equivalent ReFe6Re6 cuboctahedra, and faces with twelve equivalent FeFe6Re6 cuboctahedra. All Re–Re bond lengths are 2.69 Å. All Re–Fe bond lengths are 2.59 Å. Fe is bonded to six equivalent Re and six equivalent Fe atoms to form FeFe6Re6 cuboctahedra that share corners with eighteen equivalent FeFe6Re6 cuboctahedra, edges with six equivalent FeFe6Re6 cuboctahedra, edges with twelve equivalent ReFe6Re6 cuboctahedra, faces with eight equivalent FeFe6Re6 cuboctahedra, and faces with twelve equivalent ReFe6Re6 cuboctahedra. All Fe–Fe bond lengths are 2.69 Å.
DOI: 10.17188/1314132
title: Materials Data on K3Sc by Materials Project

description: K3Sc is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Sc atoms to form a mixture of distorted face, edge, and corner-sharing KK4Sc4 tetrahedra. All K–K bond lengths are 4.13 Å. All K–Sc bond lengths are 4.13 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms. Sc is bonded in a body-centered cubic geometry to eight equivalent K atoms.
DOI: 10.17188/1314135
title: Materials Data on LuUO3 by Materials Project

description: ULuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. U3+ is bonded to twelve equivalent O2- atoms to form UO12 cuboctahedra that share corners with twelve equivalent UO12 cuboctahedra, faces with six equivalent UO12 cuboctahedra, and faces with eight equivalent LuO6 octahedra. All U–O bond lengths are 2.96 Å. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent LuO6 octahedra and faces with eight equivalent UO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–O bond lengths are 2.10 Å. O2- is bonded in a distorted linear geometry to four equivalent U3+ and two equivalent Lu3+ atoms.
DOI: 10.17188/1314136
title: Materials Data on Lu2AlZn by Materials Project

description: Lu2ZnAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Al atoms. All Lu–Zn bond lengths are 3.04 Å. All Lu–Al bond lengths are 3.04 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.
DOI: 10.17188/1314137
title: Materials Data on LuAlB4 by Materials Project

description: LuAlB4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Lu3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Lu–B bond distances ranging from 2.61–2.72 Å. Al3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Al–B bond distances ranging from 2.27–2.36 Å. There are three inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Al3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.72–1.87 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four equivalent Al3+, and three B+1.50- atoms. The B–B bond length is 1.72 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Al3+, and three B+1.50- atoms. The B–B bond length is 1.76 Å.
DOI: 10.17188/1314138
title: Materials Data on Lu2BeOs by Materials Project

description: BeLu2Os is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Be is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. All Be–Lu bond lengths are 2.89 Å. Lu is bonded in a body-centered cubic geometry to four equivalent Be and four equivalent Os atoms. All Lu–Os bond lengths are 2.89 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.
DOI: 10.17188/1314139
title: Materials Data on Ga3Te by Materials Project

description: Ga3Te crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ga is bonded in a 6-coordinate geometry to six equivalent Ga and four equivalent Te atoms. There are two shorter (3.04 Å) and four longer (3.16 Å) Ga–Ga bond lengths. There are two shorter (3.20 Å) and two longer (3.27 Å) Ga–Te bond lengths. Te is bonded to twelve equivalent Ga atoms to form a mixture of face and corner-sharing TeGa12 cuboctahedra.
DOI: 10.17188/1314140
title: Materials Data on Gd(Al2Cu)4 by Materials Project

description: Gd(CuAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to eight equivalent Cu and twelve Al atoms. All Gd–Cu bond lengths are 3.37 Å. There are four shorter (3.06 Å) and eight longer (3.22 Å) Gd–Al bond lengths. Cu is bonded to two equivalent Gd, two equivalent Cu, and eight Al atoms to form a mixture of distorted corner, edge, and face-sharing CuGd2Al8Cu2 cuboctahedra. Both Cu–Cu bond lengths are 2.57 Å. There are four shorter (2.57 Å) and four longer (2.69 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Gd, four equivalent Cu, and six Al atoms. There are two shorter (2.74 Å) and four longer (2.81 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to one Gd, four equivalent Cu, and five Al atoms. The Al–Al bond length is 2.69 Å.
DOI: 10.17188/1314141
title: Materials Data on K3Sm by Materials Project

description: K3Sm is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight K and four equivalent Sm atoms to form KK8Sm4 cuboctahedra that share corners with twelve equivalent KK8Sm4 cuboctahedra, edges with eight equivalent KK8Sm4 cuboctahedra, edges with eight equivalent SmK12 cuboctahedra, faces with four equivalent SmK12 cuboctahedra, and faces with ten equivalent KK8Sm4 cuboctahedra. There are four shorter (4.18 Å) and four longer (4.43 Å) K–K bond lengths. All K–Sm bond lengths are 4.43 Å. In the second K site, K is bonded in a distorted square co-planar geometry to eight equivalent K and four equivalent Sm atoms. All K–Sm bond lengths are 4.18 Å. Sm is bonded to twelve K atoms to form SmK12 cuboctahedra that share corners with four equivalent SmK12 cuboctahedra, edges with eight equivalent SmK12 cuboctahedra, edges with sixteen equivalent KK8Sm4 cuboctahedra, faces with four equivalent SmK12 cuboctahedra, and faces with eight equivalent KK8Sm4 cuboctahedra.
DOI: 10.17188/1314142
title: Materials Data on LuTh3 by Materials Project

description: Th3Lu is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th is bonded to eight equivalent Th and four equivalent Lu atoms to form ThLu4Th8 cuboctahedra that share corners with twelve equivalent ThLu4Th8 cuboctahedra, edges with eight equivalent LuTh12 cuboctahedra, edges with sixteen equivalent ThLu4Th8 cuboctahedra, faces with four equivalent LuTh12 cuboctahedra, and faces with fourteen equivalent ThLu4Th8 cuboctahedra. All Th–Th bond lengths are 3.56 Å. All Th–Lu bond lengths are 3.56 Å. Lu is bonded to twelve equivalent Th atoms to form LuTh12 cuboctahedra that share corners with twelve equivalent LuTh12 cuboctahedra, edges with twenty-four equivalent ThLu4Th8 cuboctahedra, faces with six equivalent LuTh12 cuboctahedra, and faces with twelve equivalent ThLu4Th8 cuboctahedra.
DOI: 10.17188/1314143
title: Materials Data on FeAu3 by Materials Project

description: FeAu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Fe3+ is bonded in a distorted body-centered cubic geometry to fourteen Au1- atoms. There are eight shorter (2.81 Å) and six longer (3.24 Å) Fe–Au bond lengths. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to four equivalent Fe3+ and four equivalent Au1- atoms to form a mixture of distorted edge, face, and corner-sharing AuFe4Au4 tetrahedra. All Au–Au bond lengths are 2.81 Å. In the second Au1- site, Au1- is bonded in a 8-coordinate geometry to six equivalent Fe3+ and eight equivalent Au1- atoms.
DOI: 10.17188/1314144
title: Materials Data on LiCe2Ru by Materials Project

description: LiCe2Ru is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Ce atoms. All Li–Ce bond lengths are 3.04 Å. Ce is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Ru atoms. All Ce–Ru bond lengths are 3.04 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Ce atoms.
DOI: 10.17188/1314145
title: Materials Data on La2TlZn by Materials Project

description: La2ZnTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Tl atoms. All La–Zn bond lengths are 3.38 Å. All La–Tl bond lengths are 3.38 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent La atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent La atoms.
DOI: 10.17188/1314146
title: Materials Data on Lu by Materials Project

description: Lu is alpha Samarium structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Lu sites. In the first Lu site, Lu is bonded to twelve Lu atoms to form LuLu12 cuboctahedra that share corners with eighteen LuLu16 cuboctahedra, edges with eighteen LuLu12 cuboctahedra, and faces with twenty LuLu12 cuboctahedra. There are six shorter (3.44 Å) and six longer (3.49 Å) Lu–Lu bond lengths. In the second Lu site, Lu is bonded to twelve Lu atoms to form a mixture of edge, corner, and face-sharing LuLu12 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.42–3.49 Å. In the third Lu site, Lu is bonded to twelve Lu atoms to form a mixture of edge, corner, and face-sharing LuLu12 cuboctahedra. All Lu–Lu bond lengths are 3.49 Å. In the fourth Lu site, Lu is bonded to twelve Lu atoms to form LuLu12 cuboctahedra that share corners with fifteen LuLu12 cuboctahedra, edges with twenty-one LuLu16 cuboctahedra, and faces with nineteen LuLu12 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.42–3.49 Å. In the fifth Lu site, Lu is bonded to twelve Lu atoms to form a mixture of edge, corner, and face-sharing LuLu12 cuboctahedra. There are three shorter (3.44 Å) and six longer (3.49 Å) Lu–Lu bond lengths. In the sixth Lu site, Lu is bonded to twelve Lu atoms to form a mixture of edge, corner, and face-sharing LuLu12 cuboctahedra. There are three shorter (3.42 Å) and six longer (3.49 Å) Lu–Lu bond lengths. In the seventh Lu site, Lu is bonded to sixteen Lu atoms to form LuLu16 cuboctahedra that share corners with twenty-five LuLu12 cuboctahedra, edges with twenty-one LuLu16 cuboctahedra, and faces with thirty-five LuLu16 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.49–6.97 Å.
DOI: 10.17188/1314147
title: Materials Data on La2TlHg by Materials Project

description: La2HgTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Tl atoms. All La–Hg bond lengths are 3.43 Å. All La–Tl bond lengths are 3.43 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent La atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent La atoms.
DOI: 10.17188/1314148
title: Materials Data on FePbO3 by Materials Project

description: PbFeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe2+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.97 Å. Pb4+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Pb–O bond lengths are 2.79 Å. O2- is bonded in a linear geometry to two equivalent Fe2+ and four equivalent Pb4+ atoms.
DOI: 10.17188/1314149
title: Materials Data on LuIO by Materials Project

description: LuOI crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one LuOI sheet oriented in the (0, 0, 1) direction. Lu3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Lu–O bond lengths are 2.20 Å. All Lu–I bond lengths are 3.34 Å. O2- is bonded to four equivalent Lu3+ atoms to form a mixture of distorted corner and edge-sharing OLu4 tetrahedra. I1- is bonded in a 4-coordinate geometry to four equivalent Lu3+ atoms.
DOI: 10.17188/1314150
title: Materials Data on Lu(AlC)3 by Materials Project

description: Lu(AlC)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent C4- atoms to form LuC6 octahedra that share corners with six equivalent AlC4 tetrahedra, edges with six equivalent LuC6 octahedra, and edges with six equivalent AlC4 tetrahedra. All Lu–C bond lengths are 2.50 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent LuC6 octahedra, corners with seven equivalent AlC4 tetrahedra, and edges with three equivalent LuC6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are one shorter (2.02 Å) and three longer (2.09 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Al–C bond lengths are 1.97 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Lu3+ and three equivalent Al3+ atoms to form distorted CLu3Al3 octahedra that share corners with three equivalent CLu3Al3 octahedra, corners with three equivalent CAl5 trigonal bipyramids, and edges with nine equivalent CLu3Al3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with six equivalent CLu3Al3 octahedra and corners with six equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 70°.
DOI: 10.17188/1314151
title: Materials Data on Ho2Ge2O5 by Materials Project

description: Ho2Ge2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ho–O bond lengths are 2.56 Å. In the second Ho3+ site, Ho3+ is bonded to twelve O2- atoms to form HoO12 cuboctahedra that share corners with four equivalent HoO12 cuboctahedra, faces with four equivalent HoO12 cuboctahedra, and faces with eight equivalent GeO5 square pyramids. There are eight shorter (2.72 Å) and four longer (2.90 Å) Ho–O bond lengths. Ge2+ is bonded to five O2- atoms to form GeO5 square pyramids that share corners with five equivalent GeO5 square pyramids and faces with four equivalent HoO12 cuboctahedra. There is one shorter (1.90 Å) and four longer (2.05 Å) Ge–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ho3+ and two equivalent Ge2+ atoms to form a mixture of distorted face, edge, and corner-sharing OHo4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the second O2- site, O2- is bonded in a linear geometry to four equivalent Ho3+ and two equivalent Ge2+ atoms.
DOI: 10.17188/1314152
title: Materials Data on Hg3As by Materials Project

description: Hg3As crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Hg3As sheets oriented in the (0, 0, 1) direction. Hg1+ is bonded in a distorted hexagonal planar geometry to four equivalent Hg1+ and two equivalent As3- atoms. All Hg–Hg bond lengths are 3.06 Å. Both Hg–As bond lengths are 3.06 Å. As3- is bonded in a hexagonal planar geometry to six equivalent Hg1+ atoms.
DOI: 10.17188/1314153
title: Materials Data on HgI3 by Materials Project

description: HgI(I)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two HgI sheets oriented in the (0, 0, 1) direction and two I sheets oriented in the (0, 0, 1) direction. In each HgI sheet, Hg is bonded in a square co-planar geometry to four equivalent I atoms. All Hg–I bond lengths are 3.19 Å. I is bonded in a square co-planar geometry to four equivalent Hg atoms. In each I sheet, I is bonded in a square co-planar geometry to four equivalent I atoms. All I–I bond lengths are 3.19 Å.
DOI: 10.17188/1314154
title: Materials Data on Lu2ZnPd by Materials Project

description: Lu2PdZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Zn atoms. All Lu–Pd bond lengths are 2.99 Å. All Lu–Zn bond lengths are 2.99 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.
DOI: 10.17188/1314155
title: Materials Data on Nd2IrAu by Materials Project

description: Nd2IrAu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Au atoms. All Nd–Ir bond lengths are 3.14 Å. All Nd–Au bond lengths are 3.14 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Nd atoms. Au is bonded in a body-centered cubic geometry to eight equivalent Nd atoms.
DOI: 10.17188/1314156
title: Materials Data on Hf9CoMo4 by Materials Project

description: Hf9Mo4Co crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to four Mo and one Co atom. There are a spread of Hf–Mo bond distances ranging from 2.92–3.09 Å. The Hf–Co bond length is 2.56 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to two equivalent Mo atoms. Both Hf–Mo bond lengths are 2.89 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six equivalent Hf and six equivalent Mo atoms to form face-sharing MoHf6Mo6 cuboctahedra. All Mo–Mo bond lengths are 2.69 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to eight Hf and four Mo atoms. Both Mo–Mo bond lengths are 2.91 Å. Co is bonded in a 6-coordinate geometry to six equivalent Hf atoms.
DOI: 10.17188/1314157
title: Materials Data on LiCeO3 by Materials Project

description: LiCeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to six equivalent O atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra and faces with eight equivalent CeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 1.84 Å. Ce is bonded to twelve equivalent O atoms to form CeO12 cuboctahedra that share corners with twelve equivalent CeO12 cuboctahedra, faces with six equivalent CeO12 cuboctahedra, and faces with eight equivalent LiO6 octahedra. All Ce–O bond lengths are 2.60 Å. O is bonded in a distorted linear geometry to two equivalent Li and four equivalent Ce atoms.