cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1715295
title: Materials Data on K2TlAgI6 by Materials Project

description: K2AgTlI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent I1- atoms to form KI12 cuboctahedra that share corners with twelve equivalent KI12 cuboctahedra, faces with six equivalent KI12 cuboctahedra, faces with four equivalent AgI6 octahedra, and faces with four equivalent TlI6 octahedra. All K–I bond lengths are 4.26 Å. Ag1+ is bonded to six equivalent I1- atoms to form AgI6 octahedra that share corners with six equivalent TlI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–I bond lengths are 2.94 Å. Tl3+ is bonded to six equivalent I1- atoms to form TlI6 octahedra that share corners with six equivalent AgI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–I bond lengths are 3.08 Å. I1- is bonded in a distorted linear geometry to four equivalent K1+, one Ag1+, and one Tl3+ atom.
DOI: 10.17188/1715296
title: Materials Data on USbPd by Materials Project

description: UPdSb is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. U is bonded to six equivalent Pd and six equivalent Sb atoms to form a mixture of edge and face-sharing USb6Pd6 cuboctahedra. All U–Pd bond lengths are 3.25 Å. All U–Sb bond lengths are 3.25 Å. Pd is bonded in a 9-coordinate geometry to six equivalent U and three equivalent Sb atoms. All Pd–Sb bond lengths are 2.69 Å. Sb is bonded in a 9-coordinate geometry to six equivalent U and three equivalent Pd atoms.
DOI: 10.17188/1715297
title: Materials Data on DyFeB4 by Materials Project

description: DyFeB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Dy3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Dy–B bond distances ranging from 2.58–2.70 Å. Fe3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Fe–B bond distances ranging from 2.19–2.28 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 Dy3+, two equivalent Fe3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.79–1.84 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Dy3+, two equivalent Fe3+, and three B+1.50- atoms. There is one shorter (1.72 Å) and one longer (1.79 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Dy3+, four equivalent Fe3+, and three B+1.50- atoms. There is one shorter (1.67 Å) and one longer (1.72 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Dy3+, two equivalent Fe3+, and three B+1.50- atoms.
DOI: 10.17188/1715298
title: Materials Data on Ti3In by Materials Project

description: Ti3In is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Ti and four equivalent In atoms to form TiTi8In4 cuboctahedra that share corners with twelve equivalent TiTi8In4 cuboctahedra, edges with eight equivalent InTi12 cuboctahedra, edges with sixteen TiTi8In4 cuboctahedra, faces with four equivalent InTi12 cuboctahedra, and faces with fourteen TiTi8In4 cuboctahedra. There are four shorter (2.89 Å) and four longer (2.99 Å) Ti–Ti bond lengths. All Ti–In bond lengths are 2.99 Å. In the second Ti site, Ti is bonded to eight equivalent Ti and four equivalent In atoms to form distorted TiTi8In4 cuboctahedra that share corners with four equivalent TiTi8In4 cuboctahedra, corners with eight equivalent InTi12 cuboctahedra, edges with twenty-four TiTi8In4 cuboctahedra, faces with six equivalent InTi12 cuboctahedra, and faces with twelve TiTi8In4 cuboctahedra. All Ti–In bond lengths are 2.89 Å. In is bonded to twelve Ti atoms to form InTi12 cuboctahedra that share corners with four equivalent InTi12 cuboctahedra, corners with eight equivalent TiTi8In4 cuboctahedra, edges with eight equivalent InTi12 cuboctahedra, edges with sixteen equivalent TiTi8In4 cuboctahedra, faces with four equivalent InTi12 cuboctahedra, and faces with fourteen TiTi8In4 cuboctahedra.
DOI: 10.17188/1715299
title: Materials Data on AgSn3 by Materials Project

description: Sn3Ag crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ag is bonded to twelve equivalent Sn atoms to form AgSn12 cuboctahedra that share corners with six equivalent AgSn12 cuboctahedra, corners with twelve equivalent SnAg4Sn8 cuboctahedra, edges with eighteen equivalent SnAg4Sn8 cuboctahedra, faces with eight equivalent AgSn12 cuboctahedra, and faces with twelve equivalent SnAg4Sn8 cuboctahedra. There are six shorter (3.22 Å) and six longer (3.39 Å) Ag–Sn bond lengths. Sn is bonded to four equivalent Ag and eight equivalent Sn atoms to form distorted SnAg4Sn8 cuboctahedra that share corners with four equivalent AgSn12 cuboctahedra, corners with fourteen equivalent SnAg4Sn8 cuboctahedra, edges with six equivalent AgSn12 cuboctahedra, edges with twelve equivalent SnAg4Sn8 cuboctahedra, faces with four equivalent AgSn12 cuboctahedra, and faces with sixteen equivalent SnAg4Sn8 cuboctahedra. There are a spread of Sn–Sn bond distances ranging from 3.26–3.44 Å.
DOI: 10.17188/1715300
title: Materials Data on HfCrCuS4 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: 10.17188/1715301
title: Materials Data on Li2Co(PO4)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: 10.17188/1715302
title: Materials Data on Li4Nb2Co3Ni3O16 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: 10.17188/1715303
title: Materials Data on Ce2AgSn by Materials Project

description: Ce2AgSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Sn atoms. All Ce–Ag bond lengths are 3.30 Å. All Ce–Sn bond lengths are 3.30 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Ce atoms. Sn is bonded in a body-centered cubic geometry to eight equivalent Ce atoms.
DOI: 10.17188/1715304
title: Materials Data on K2Cr2NiO10 by Materials Project

description: K2Cr2NiO10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.73–3.21 Å. Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Cr–O bond distances ranging from 1.63–1.72 Å. Ni is bonded to six O atoms to form NiO6 octahedra that share corners with four equivalent CrO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.74–2.03 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent K, one Cr, and one Ni atom. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Cr, and one Ni atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Cr atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Cr atom. In the fifth O site, O is bonded in a single-bond geometry to one K and one Ni atom.
DOI: 10.17188/1715305
title: Materials Data on La2CuRhO6 by Materials Project

description: La2CuRhO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.75 Å. Rh4+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. All Rh–O bond lengths are 2.05 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent RhO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Cu–O bond distances ranging from 2.01–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Rh4+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Rh4+, and one Cu2+ atom. In the third O2- site, O2- is bonded to two equivalent La3+, one Rh4+, and one Cu2+ atom to form distorted corner-sharing OLa2CuRh tetrahedra.
DOI: 10.17188/1715306
title: Materials Data on Rb2AlHgBr6 by Materials Project

description: Rb2HgAlBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, faces with four equivalent HgBr6 octahedra, and faces with four equivalent AlBr6 octahedra. All Rb–Br bond lengths are 3.93 Å. Hg1+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent AlBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 3.00 Å. Al3+ is bonded to six equivalent Br1- atoms to form AlBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Br bond lengths are 2.55 Å. Br1- is bonded in a 2-coordinate geometry to four equivalent Rb1+, one Hg1+, and one Al3+ atom.
DOI: 10.17188/1715307
title: Materials Data on LiB11 by Materials Project

description: LiB11 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li is bonded in a 12-coordinate geometry to twelve equivalent B atoms. All Li–B bond lengths are 2.52 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to seven B atoms. There is six shorter (1.84 Å) and one longer (1.90 Å) B–B bond length. In the second B site, B is bonded in a tetrahedral geometry to four equivalent B atoms. In the third B site, B is bonded in a 8-coordinate geometry to two equivalent Li and six B atoms. All B–B bond lengths are 1.77 Å.
DOI: 10.17188/1715309
title: Materials Data on GdH2C2SNO9 by Materials Project

description: (GdC2H2SO9)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules and one GdC2H2SO9 framework. In the GdC2H2SO9 framework, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.59 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 150 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.23 Å. In the second C4+ site, C4+ is bonded in a bent 150 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.22 Å. There are two 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 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom.
DOI: 10.17188/1715311
title: Materials Data on CoAgF3 by Materials Project

description: AgCoF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Co2+ is bonded to six equivalent F1- atoms to form CoF6 octahedra that share corners with six equivalent CoF6 octahedra and faces with eight equivalent AgF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–F bond lengths are 2.02 Å. Ag1+ is bonded to twelve equivalent F1- atoms to form AgF12 cuboctahedra that share corners with twelve equivalent AgF12 cuboctahedra, faces with six equivalent AgF12 cuboctahedra, and faces with eight equivalent CoF6 octahedra. All Ag–F bond lengths are 2.86 Å. F1- is bonded in a distorted linear geometry to two equivalent Co2+ and four equivalent Ag1+ atoms.
DOI: 10.17188/1715312
title: Materials Data on TbPrMn4 by Materials Project

description: TbPrMn4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to four equivalent Pr and twelve equivalent Mn atoms. All Tb–Pr bond lengths are 3.20 Å. All Tb–Mn bond lengths are 3.06 Å. Pr is bonded in a 12-coordinate geometry to four equivalent Tb and twelve equivalent Mn atoms. All Pr–Mn bond lengths are 3.07 Å. Mn is bonded to three equivalent Tb, three equivalent Pr, and six equivalent Mn atoms to form a mixture of edge, face, and corner-sharing MnTb3Pr3Mn6 cuboctahedra. There are three shorter (2.59 Å) and three longer (2.65 Å) Mn–Mn bond lengths.
DOI: 10.17188/1715314
title: Materials Data on V5Ge3B by Materials Project

description: V5BGe3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a 8-coordinate geometry to two equivalent V and six equivalent Ge atoms. Both V–V bond lengths are 2.47 Å. All V–Ge bond lengths are 2.57 Å. In the second V site, V is bonded to two equivalent B and five equivalent Ge atoms to form a mixture of distorted corner, edge, and face-sharing VGe5B2 pentagonal bipyramids. Both V–B bond lengths are 2.18 Å. There are a spread of V–Ge bond distances ranging from 2.56–2.72 Å. B is bonded to six equivalent V atoms to form face-sharing BV6 octahedra. Ge is bonded in a 9-coordinate geometry to nine V atoms.
DOI: 10.17188/1715316
title: Materials Data on TbTc2 by Materials Project

description: TbTc2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb4+ is bonded in a 12-coordinate geometry to twelve Tc2- atoms. There are a spread of Tb–Tc bond distances ranging from 3.16–3.18 Å. There are two inequivalent Tc2- sites. In the first Tc2- site, Tc2- is bonded to six equivalent Tb4+ and six equivalent Tc2- atoms to form a mixture of corner, edge, and face-sharing TcTb6Tc6 cuboctahedra. All Tc–Tc bond lengths are 2.75 Å. In the second Tc2- site, Tc2- is bonded to six equivalent Tb4+ and six Tc2- atoms to form a mixture of corner, edge, and face-sharing TcTb6Tc6 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.77 Å) Tc–Tc bond lengths.
DOI: 10.17188/1715317
title: Materials Data on DyCrTeO6 by Materials Project

description: DyCrTeO6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Dy3+ is bonded to six equivalent O2- atoms to form DyO6 octahedra that share corners with six equivalent CrO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. All Dy–O bond lengths are 2.31 Å. Cr5+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent DyO6 octahedra and edges with three equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Cr–O bond lengths are 2.02 Å. Te4+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent DyO6 octahedra and edges with three equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Te–O bond lengths are 1.95 Å. O2- is bonded in a distorted trigonal planar geometry to one Dy3+, one Cr5+, and one Te4+ atom.
DOI: 10.17188/1715318
title: Materials Data on Y3(AgGe)4 by Materials Project

description: Y3(AgGe)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to six equivalent Ag and six Ge atoms. There are four shorter (3.14 Å) and two longer (3.29 Å) Y–Ag bond lengths. There are four shorter (3.13 Å) and two longer (3.15 Å) Y–Ge bond lengths. In the second Y site, Y is bonded to six Ge atoms to form distorted edge-sharing YGe6 octahedra. All Y–Ge bond lengths are 3.15 Å. Ag is bonded in a 12-coordinate geometry to three equivalent Y and four Ge atoms. There are a spread of Ag–Ge bond distances ranging from 2.60–2.73 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three Y and six equivalent Ag atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Y, two equivalent Ag, and one Ge atom. The Ge–Ge bond length is 2.61 Å.
DOI: 10.17188/1715319
title: Materials Data on Na5Al(HO)8 by Materials Project

description: Na5Al(HO)8 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.39 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Na–H bond length is 2.37 Å. There are a spread of Na–O bond distances ranging from 2.36–2.49 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share edges with two equivalent AlO6 octahedra. There are a spread of Na–O bond distances ranging from 2.43–2.54 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with two equivalent NaO6 octahedra. There are a spread of Al–O bond distances ranging from 1.95–1.97 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and 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 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Al3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Al3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Al3+, and one H1+ atom.
DOI: 10.17188/1715320
title: Materials Data on Li4MnFe3(PO4)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1715321
title: Materials Data on RbFeI4 by Materials Project

description: RbFeI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 11-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.92–4.30 Å. Fe3+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Fe–I bond distances ranging from 2.54–2.59 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Fe3+ atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Fe3+ atom. In the third I1- site, I1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Fe3+ atom. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Fe3+ atom.
DOI: 10.17188/1715322
title: Materials Data on HfCrAgS4 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: 10.17188/1715323
title: Materials Data on Lu2FeCoO6 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: 10.17188/1715324
title: Materials Data on CeCuSi2Ni by Materials Project

description: CeNiCuSi2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ce4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ce–Si bond lengths are 3.11 Å. Ni2+ is bonded to four equivalent Si4- atoms to form NiSi4 tetrahedra that share corners with four equivalent NiSi4 tetrahedra and edges with four equivalent CuSi4 tetrahedra. All Ni–Si bond lengths are 2.36 Å. Cu2+ is bonded to four equivalent Si4- atoms to form CuSi4 tetrahedra that share corners with four equivalent CuSi4 tetrahedra and edges with four equivalent NiSi4 tetrahedra. All Cu–Si bond lengths are 2.36 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ce4+, two equivalent Ni2+, two equivalent Cu2+, and one Si4- atom. The Si–Si bond length is 2.40 Å.
DOI: 10.17188/1715325
title: Materials Data on SrV4(Bi3O10)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