cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1191054
title: Materials Data on Dy2Si5Ni3 by Materials Project

description: Dy2Ni3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Dy3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Dy–Si bond distances ranging from 2.86–3.11 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Ni–Si bond distances ranging from 2.27–2.32 Å. In the second Ni2+ site, Ni2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.36 Å) and two longer (2.60 Å) Ni–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Dy3+ and four equivalent Ni2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent Dy3+, three Ni2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.47 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Dy3+, three Ni2+, and two equivalent Si+2.40- atoms.
DOI: 10.17188/1191055
title: Materials Data on Ho2Si5Ni3 by Materials Project

description: Ho2Ni3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ho3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Ho–Si bond distances ranging from 2.85–3.10 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Ni–Si bond distances ranging from 2.26–2.32 Å. In the second Ni2+ site, Ni2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.35 Å) and two longer (2.59 Å) Ni–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Ho3+ and four equivalent Ni2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent Ho3+, three Ni2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.47 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Ho3+, three Ni2+, and two equivalent Si+2.40- atoms.
DOI: 10.17188/1191056
title: Materials Data on Nb4GaSe8 by Materials Project

description: Nb4GaSe8 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Nb+3.25+ is bonded to six Se2- atoms to form distorted NbSe6 octahedra that share corners with three equivalent GaSe4 tetrahedra and edges with six equivalent NbSe6 octahedra. There are three shorter (2.55 Å) and three longer (2.81 Å) Nb–Se bond lengths. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with twelve equivalent NbSe6 octahedra. The corner-sharing octahedral tilt angles are 65°. All Ga–Se bond lengths are 2.47 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Nb+3.25+ and one Ga3+ atom to form a mixture of edge and corner-sharing SeNb3Ga tetrahedra. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.25+ atoms.
DOI: 10.17188/1191057
title: Materials Data on Sb7Mo3 by Materials Project

description: Mo3Sb7 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Mo5+ is bonded in a 8-coordinate geometry to eight Sb+2.14- atoms. There are four shorter (2.81 Å) and four longer (2.86 Å) Mo–Sb bond lengths. There are two inequivalent Sb+2.14- sites. In the first Sb+2.14- site, Sb+2.14- is bonded in a 8-coordinate geometry to four equivalent Mo5+ atoms. In the second Sb+2.14- site, Sb+2.14- is bonded in a 4-coordinate geometry to three equivalent Mo5+ and four equivalent Sb+2.14- atoms. There are one shorter (2.99 Å) and three longer (3.11 Å) Sb–Sb bond lengths.
DOI: 10.17188/1191058
title: Materials Data on K2NbAgS4 by Materials Project

description: K2NbAgS4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of K–S bond distances ranging from 3.40–3.78 Å. Nb5+ is bonded to four equivalent S2- atoms to form NbS4 tetrahedra that share edges with two equivalent AgS4 tetrahedra. All Nb–S bond lengths are 2.31 Å. Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share edges with two equivalent NbS4 tetrahedra. All Ag–S bond lengths are 2.57 Å. S2- is bonded in a 1-coordinate geometry to four equivalent K1+, one Nb5+, and one Ag1+ atom.
DOI: 10.17188/1191059
title: Materials Data on K2TaAgS4 by Materials Project

description: K2TaAgS4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of K–S bond distances ranging from 3.39–3.80 Å. Ta5+ is bonded to four equivalent S2- atoms to form TaS4 tetrahedra that share edges with two equivalent AgS4 tetrahedra. All Ta–S bond lengths are 2.30 Å. Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share edges with two equivalent TaS4 tetrahedra. All Ag–S bond lengths are 2.58 Å. S2- is bonded in a 1-coordinate geometry to four equivalent K1+, one Ta5+, and one Ag1+ atom.
DOI: 10.17188/1191060
title: Materials Data on Rb2TaAgS4 by Materials Project

description: Rb2TaAgS4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Rb–S bond distances ranging from 3.52–3.88 Å. Ta5+ is bonded to four equivalent S2- atoms to form TaS4 tetrahedra that share edges with two equivalent AgS4 tetrahedra. All Ta–S bond lengths are 2.30 Å. Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share edges with two equivalent TaS4 tetrahedra. All Ag–S bond lengths are 2.58 Å. S2- is bonded in a 1-coordinate geometry to four equivalent Rb1+, one Ta5+, and one Ag1+ atom.
DOI: 10.17188/1191061
title: Materials Data on Cs2TaAgS4 by Materials Project

description: Cs2TaAgS4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Cs1+ is bonded to eight equivalent S2- atoms to form distorted CsS8 hexagonal bipyramids that share corners with four equivalent CsS8 hexagonal bipyramids, corners with two equivalent TaS4 tetrahedra, corners with four equivalent AgS4 tetrahedra, edges with six equivalent CsS8 hexagonal bipyramids, edges with two equivalent AgS4 tetrahedra, edges with three equivalent TaS4 tetrahedra, and faces with two equivalent CsS8 hexagonal bipyramids. There are a spread of Cs–S bond distances ranging from 3.64–3.99 Å. Ta5+ is bonded to four equivalent S2- atoms to form TaS4 tetrahedra that share corners with four equivalent CsS8 hexagonal bipyramids, edges with six equivalent CsS8 hexagonal bipyramids, and edges with two equivalent AgS4 tetrahedra. All Ta–S bond lengths are 2.30 Å. Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with eight equivalent CsS8 hexagonal bipyramids, edges with four equivalent CsS8 hexagonal bipyramids, and edges with two equivalent TaS4 tetrahedra. All Ag–S bond lengths are 2.58 Å. S2- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Ta5+, and one Ag1+ atom.
DOI: 10.17188/1191062
title: Materials Data on Rb2VCuS4 by Materials Project

description: Rb2VCuS4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Rb1+ is bonded to eight equivalent S2- atoms to form distorted RbS8 hexagonal bipyramids that share corners with four equivalent RbS8 hexagonal bipyramids, corners with two equivalent VS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, edges with six equivalent RbS8 hexagonal bipyramids, edges with two equivalent CuS4 tetrahedra, edges with three equivalent VS4 tetrahedra, and faces with two equivalent RbS8 hexagonal bipyramids. There are a spread of Rb–S bond distances ranging from 3.42–3.67 Å. V5+ is bonded to four equivalent S2- atoms to form VS4 tetrahedra that share corners with four equivalent RbS8 hexagonal bipyramids, edges with six equivalent RbS8 hexagonal bipyramids, and edges with two equivalent CuS4 tetrahedra. All V–S bond lengths are 2.18 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent RbS8 hexagonal bipyramids, edges with four equivalent RbS8 hexagonal bipyramids, and edges with two equivalent VS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. S2- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one V5+, and one Cu1+ atom.
DOI: 10.17188/1191063
title: Materials Data on K2VCuSe4 by Materials Project

description: K2VCuSe4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded to eight equivalent Se2- atoms to form distorted KSe8 hexagonal bipyramids that share corners with four equivalent KSe8 hexagonal bipyramids, corners with two equivalent VSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, edges with six equivalent KSe8 hexagonal bipyramids, edges with two equivalent CuSe4 tetrahedra, edges with three equivalent VSe4 tetrahedra, and faces with two equivalent KSe8 hexagonal bipyramids. There are a spread of K–Se bond distances ranging from 3.42–3.64 Å. V5+ is bonded to four equivalent Se2- atoms to form VSe4 tetrahedra that share corners with four equivalent KSe8 hexagonal bipyramids, edges with six equivalent KSe8 hexagonal bipyramids, and edges with two equivalent CuSe4 tetrahedra. All V–Se bond lengths are 2.32 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight equivalent KSe8 hexagonal bipyramids, edges with four equivalent KSe8 hexagonal bipyramids, and edges with two equivalent VSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. Se2- is bonded in a 6-coordinate geometry to four equivalent K1+, one V5+, and one Cu1+ atom.
DOI: 10.17188/1191064
title: Materials Data on Rb2NbCuS4 by Materials Project

description: Rb2NbCuS4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Rb1+ is bonded to eight equivalent S2- atoms to form distorted RbS8 hexagonal bipyramids that share corners with four equivalent RbS8 hexagonal bipyramids, corners with two equivalent NbS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, edges with six equivalent RbS8 hexagonal bipyramids, edges with two equivalent CuS4 tetrahedra, edges with three equivalent NbS4 tetrahedra, and faces with two equivalent RbS8 hexagonal bipyramids. There are a spread of Rb–S bond distances ranging from 3.53–3.74 Å. Nb5+ is bonded to four equivalent S2- atoms to form NbS4 tetrahedra that share corners with four equivalent RbS8 hexagonal bipyramids, edges with six equivalent RbS8 hexagonal bipyramids, and edges with two equivalent CuS4 tetrahedra. All Nb–S bond lengths are 2.31 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent RbS8 hexagonal bipyramids, edges with four equivalent RbS8 hexagonal bipyramids, and edges with two equivalent NbS4 tetrahedra. All Cu–S bond lengths are 2.35 Å. S2- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one Nb5+, and one Cu1+ atom.
DOI: 10.17188/1191065
title: Materials Data on Rb2NbCuSe4 by Materials Project

description: Rb2NbCuSe4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Rb1+ is bonded to eight equivalent Se2- atoms to form distorted RbSe8 hexagonal bipyramids that share corners with four equivalent RbSe8 hexagonal bipyramids, corners with two equivalent NbSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, edges with six equivalent RbSe8 hexagonal bipyramids, edges with two equivalent CuSe4 tetrahedra, edges with three equivalent NbSe4 tetrahedra, and faces with two equivalent RbSe8 hexagonal bipyramids. There are a spread of Rb–Se bond distances ranging from 3.62–3.85 Å. Nb5+ is bonded to four equivalent Se2- atoms to form NbSe4 tetrahedra that share corners with four equivalent RbSe8 hexagonal bipyramids, edges with six equivalent RbSe8 hexagonal bipyramids, and edges with two equivalent CuSe4 tetrahedra. All Nb–Se bond lengths are 2.44 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight equivalent RbSe8 hexagonal bipyramids, edges with four equivalent RbSe8 hexagonal bipyramids, and edges with two equivalent NbSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. Se2- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one Nb5+, and one Cu1+ atom.
DOI: 10.17188/1191066
title: Materials Data on Cs2NbCuSe4 by Materials Project

description: Cs2NbCuSe4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Cs1+ is bonded to eight equivalent Se2- atoms to form distorted CsSe8 hexagonal bipyramids that share corners with four equivalent CsSe8 hexagonal bipyramids, corners with two equivalent NbSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, edges with six equivalent CsSe8 hexagonal bipyramids, edges with two equivalent CuSe4 tetrahedra, edges with three equivalent NbSe4 tetrahedra, and faces with two equivalent CsSe8 hexagonal bipyramids. There are a spread of Cs–Se bond distances ranging from 3.75–4.03 Å. Nb5+ is bonded to four equivalent Se2- atoms to form NbSe4 tetrahedra that share corners with four equivalent CsSe8 hexagonal bipyramids, edges with six equivalent CsSe8 hexagonal bipyramids, and edges with two equivalent CuSe4 tetrahedra. All Nb–Se bond lengths are 2.44 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight equivalent CsSe8 hexagonal bipyramids, edges with four equivalent CsSe8 hexagonal bipyramids, and edges with two equivalent NbSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. Se2- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Nb5+, and one Cu1+ atom.
DOI: 10.17188/1191067
title: Materials Data on Nd2Si2O7 by Materials Project

description: Nd2Si2O7 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.67 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–3.03 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.66 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.86 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Nd3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Si4+ atom.
DOI: 10.17188/1191069
title: Materials Data on NdPd3S4 by Materials Project

description: NdPd3S4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Nd2+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Nd–S bond lengths are 2.93 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.39 Å. S2- is bonded to two equivalent Nd2+ and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing SNd2Pd3 trigonal bipyramids.
DOI: 10.17188/1191070
title: Materials Data on ZrP2 by Materials Project

description: ZrPP is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded in a 9-coordinate geometry to nine P2- atoms. There are a spread of Zr–P bond distances ranging from 2.72–2.82 Å. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded in a 8-coordinate geometry to four equivalent Zr4+ and four P2- atoms. There are two shorter (2.38 Å) and two longer (2.76 Å) P–P bond lengths. In the second P2- site, P2- is bonded in a 5-coordinate geometry to five equivalent Zr4+ and two equivalent P2- atoms.
DOI: 10.17188/1191071
title: Materials Data on CrSbSe3 by Materials Project

description: SbCrSe3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with five equivalent SbSe6 octahedra, edges with three equivalent SbSe6 octahedra, and edges with four equivalent CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 17–67°. There are a spread of Cr–Se bond distances ranging from 2.51–2.62 Å. Sb3+ is bonded to six Se2- atoms to form distorted SbSe6 octahedra that share corners with five equivalent CrSe6 octahedra, edges with three equivalent CrSe6 octahedra, and edges with four equivalent SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 17–67°. There are a spread of Sb–Se bond distances ranging from 2.69–3.28 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cr3+ and three equivalent Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Sb3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Cr3+ and one Sb3+ atom.
DOI: 10.17188/1191072
title: Materials Data on Tb4C5 by Materials Project

description: Tb4C5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to five C+2.40- atoms to form TbC5 trigonal bipyramids that share corners with two equivalent CTb5C octahedra, corners with four equivalent TbC5 trigonal bipyramids, and edges with two equivalent TbC5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–47°. There are a spread of Tb–C bond distances ranging from 2.43–2.72 Å. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to nine C+2.40- atoms. There are a spread of Tb–C bond distances ranging from 2.47–2.89 Å. There are three inequivalent C+2.40- sites. In the first C+2.40- site, C+2.40- is bonded to six Tb3+ atoms to form CTb6 octahedra that share corners with four equivalent CTb5C octahedra and edges with six CTb6 octahedra. The corner-sharing octahedral tilt angles are 61°. In the second C+2.40- site, C+2.40- is bonded to five Tb3+ and one C+2.40- atom to form CTb5C octahedra that share corners with six CTb6 octahedra, corners with two equivalent TbC5 trigonal bipyramids, and edges with six CTb6 octahedra. The corner-sharing octahedra tilt angles range from 29–61°. The C–C bond length is 1.33 Å. In the third C+2.40- site, C+2.40- is bonded in a 5-coordinate geometry to six Tb3+ and one C+2.40- atom.
DOI: 10.17188/1191073
title: Materials Data on Ho4C5 by Materials Project

description: Ho4C5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to five C+2.40- atoms to form HoC5 trigonal bipyramids that share corners with two equivalent CHo5C octahedra, corners with four equivalent HoC5 trigonal bipyramids, and edges with two equivalent HoC5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–48°. There are a spread of Ho–C bond distances ranging from 2.39–2.68 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to nine C+2.40- atoms. There are a spread of Ho–C bond distances ranging from 2.44–2.86 Å. There are three inequivalent C+2.40- sites. In the first C+2.40- site, C+2.40- is bonded to six Ho3+ atoms to form CHo6 octahedra that share corners with four equivalent CHo5C octahedra and edges with six CHo6 octahedra. The corner-sharing octahedral tilt angles are 61°. In the second C+2.40- site, C+2.40- is bonded to five Ho3+ and one C+2.40- atom to form CHo5C octahedra that share corners with six CHo6 octahedra, corners with two equivalent HoC5 trigonal bipyramids, and edges with six CHo6 octahedra. The corner-sharing octahedra tilt angles range from 29–61°. The C–C bond length is 1.34 Å. In the third C+2.40- site, C+2.40- is bonded in a 5-coordinate geometry to six Ho3+ and one C+2.40- atom.
DOI: 10.17188/1191074
title: Materials Data on Nd3Ga5O12 by Materials Project

description: Nd3Ga5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.43 Å) and four longer (2.55 Å) Nd–O bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. All Ga–O bond lengths are 1.88 Å. In the second Ga3+ site, Ga3+ is bonded to six equivalent O2- atoms to form corner-sharing GaO6 octahedra. All Ga–O bond lengths are 2.03 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two Ga3+ atoms.