cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1717086
title: Materials Data on Eu2InPd2 by Materials Project

description: Eu2Pd2In crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Eu is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent In atoms. There are a spread of Eu–Pd bond distances ranging from 3.16–3.29 Å. There are a spread of Eu–In bond distances ranging from 3.52–3.56 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Eu, one Pd, and two equivalent In atoms. The Pd–Pd bond length is 2.74 Å. There are one shorter (2.77 Å) and one longer (2.79 Å) Pd–In bond lengths. In is bonded in a 12-coordinate geometry to eight equivalent Eu and four equivalent Pd atoms.
DOI: 10.17188/1717088
title: Materials Data on Cs2HgTe by Materials Project

description: Cs2HgTe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Cs2HgTe ribbons oriented in the (0, 1, 0) direction. Cs is bonded in a linear geometry to one Hg and one Te atom. The Cs–Hg bond length is 4.18 Å. The Cs–Te bond length is 3.30 Å. Hg is bonded in a linear geometry to two equivalent Cs atoms. Te is bonded in a linear geometry to two equivalent Cs atoms.
DOI: 10.17188/1717089
title: Materials Data on Ca(SiRh)2 by Materials Project

description: CaRh2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ca–Si bond lengths are 3.17 Å. Rh3+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing RhSi4 tetrahedra. All Rh–Si bond lengths are 2.40 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Rh3+, and one Si4- atom. The Si–Si bond length is 2.53 Å.
DOI: 10.17188/1717090
title: Materials Data on LiCoPO4 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: 10.17188/1717091
title: Materials Data on RbAg3S2 by Materials Project

description: RbAg3S2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.42–3.68 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.53 Å) and two longer (2.63 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a bent 120 degrees geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.49–3.28 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.60 Å) and one longer (2.68 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent Rb1+ and six Ag1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and four Ag1+ atoms.
DOI: 10.17188/1717092
title: Materials Data on Bi4Pb(ClO3)2 by Materials Project

description: PbOBi2O3(BiOCl)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BiOCl sheets oriented in the (0, 0, 1) direction and two PbOBi2O3 sheets oriented in the (0, 0, 1) direction. In each BiOCl sheet, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.34 Å. All Bi–Cl bond lengths are 3.16 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In each PbOBi2O3 sheet, Pb2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pb–O bond lengths are 2.63 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.22 Å. O2- is bonded to two equivalent Pb2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi2Pb2 tetrahedra.
DOI: 10.17188/1717094
title: Materials Data on Li4V3Fe3(SbO8)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: 10.17188/1717095
title: Materials Data on Ho2ZrS5 by Materials Project

description: Ho2ZrS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.80–2.98 Å. Zr4+ is bonded to seven S2- atoms to form distorted edge-sharing ZrS7 pentagonal bipyramids. There are a spread of Zr–S bond distances ranging from 2.53–2.72 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ho3+ and two equivalent Zr4+ atoms to form distorted SHo2Zr2 trigonal pyramids that share corners with four equivalent SHo4Zr square pyramids, corners with four SHo4Zr trigonal bipyramids, corners with six equivalent SHo2Zr2 trigonal pyramids, an edgeedge with one SHo4Zr square pyramid, edges with four SHo4Zr trigonal bipyramids, and an edgeedge with one SHo2Zr2 trigonal pyramid. In the second S2- site, S2- is bonded to four equivalent Ho3+ and one Zr4+ atom to form distorted SHo4Zr trigonal bipyramids that share corners with five equivalent SHo4Zr square pyramids, corners with five SHo4Zr trigonal bipyramids, corners with four equivalent SHo2Zr2 trigonal pyramids, edges with two equivalent SHo4Zr square pyramids, edges with four equivalent SHo4Zr trigonal bipyramids, and edges with four equivalent SHo2Zr2 trigonal pyramids. In the third S2- site, S2- is bonded to four equivalent Ho3+ and one Zr4+ atom to form SHo4Zr square pyramids that share corners with nine SHo4Zr trigonal bipyramids, corners with eight equivalent SHo2Zr2 trigonal pyramids, edges with two equivalent SHo4Zr square pyramids, edges with three SHo4Zr trigonal bipyramids, edges with two equivalent SHo2Zr2 trigonal pyramids, and a faceface with one SHo4Zr trigonal bipyramid. In the fourth S2- site, S2- is bonded to four equivalent Ho3+ and one Zr4+ atom to form distorted SHo4Zr trigonal bipyramids that share corners with four equivalent SHo4Zr square pyramids, corners with five SHo4Zr trigonal bipyramids, corners with four equivalent SHo2Zr2 trigonal pyramids, an edgeedge with one SHo4Zr square pyramid, edges with four equivalent SHo4Zr trigonal bipyramids, edges with four equivalent SHo2Zr2 trigonal pyramids, and a faceface with one SHo4Zr square pyramid.
DOI: 10.17188/1717096
title: Materials Data on Ce(SbSe2)2 by Materials Project

description: Ce(SbSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce4+ is bonded to five Se2- atoms to form distorted edge-sharing CeSe5 trigonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.77–2.97 Å. There are two inequivalent Sb2+ sites. In the first Sb2+ site, Sb2+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are two shorter (2.68 Å) and one longer (3.31 Å) Sb–Se bond lengths. In the second Sb2+ site, Sb2+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are one shorter (2.57 Å) and two longer (2.75 Å) Sb–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one Ce4+ and two Sb2+ atoms. In the second Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ce4+ and two Sb2+ atoms.
DOI: 10.17188/1717097
title: Materials Data on La4InSbS9 by Materials Project

description: La4InSbS9 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six S2- atoms to form distorted LaS6 pentagonal pyramids that share corners with three equivalent LaS6 pentagonal pyramids, corners with two equivalent InS4 tetrahedra, and edges with three equivalent LaS6 pentagonal pyramids. There are a spread of La–S bond distances ranging from 2.86–2.98 Å. In the second La3+ site, La3+ is bonded to six S2- atoms to form distorted LaS6 pentagonal pyramids that share a cornercorner with one LaS6 pentagonal pyramid, corners with two equivalent InS4 tetrahedra, and edges with three equivalent LaS6 pentagonal pyramids. There are a spread of La–S bond distances ranging from 2.87–2.94 Å. In the third La3+ site, La3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of La–S bond distances ranging from 2.85–2.95 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.22 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four LaS6 pentagonal pyramids and a cornercorner with one InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.47–2.51 Å. Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–2.91 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two La3+, one In3+, and one Sb3+ atom. In the second S2- site, S2- is bonded to four La3+ atoms to form distorted SLa4 trigonal pyramids that share a cornercorner with one SLa3In tetrahedra, corners with two equivalent SLa4 trigonal pyramids, an edgeedge with one SLa3In tetrahedra, and an edgeedge with one SLa4 trigonal pyramid. In the third S2- site, S2- is bonded to three La3+ and one In3+ atom to form a mixture of distorted edge and corner-sharing SLa3In tetrahedra. In the fourth S2- site, S2- is bonded to four La3+ atoms to form distorted SLa4 trigonal pyramids that share a cornercorner with one SLa3In tetrahedra, corners with two equivalent SLa4 trigonal pyramids, an edgeedge with one SLa3In tetrahedra, and an edgeedge with one SLa4 trigonal pyramid. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Sb3+ atoms. In the sixth S2- site, S2- is bonded in a water-like geometry to two equivalent In3+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two La3+ and one In3+ atom. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four La3+ atoms. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Sb3+ atom. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four La3+ atoms.
DOI: 10.17188/1717098
title: Materials Data on Ho3B7Mo by Materials Project

description: Ho3MoB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 11-coordinate geometry to eleven B+2.14- atoms. There are a spread of Ho–B bond distances ranging from 2.63–3.38 Å. In the second Ho3+ site, Ho3+ is bonded in a 11-coordinate geometry to eleven B+2.14- atoms. There are a spread of Ho–B bond distances ranging from 2.64–2.74 Å. Mo6+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are a spread of Mo–B bond distances ranging from 2.33–2.37 Å. There are four inequivalent B+2.14- sites. In the first B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four equivalent Ho3+, two equivalent Mo6+, and three B+2.14- atoms. There are a spread of B–B bond distances ranging from 1.81–1.91 Å. In the second B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to six Ho3+ and three B+2.14- atoms. There is one shorter (1.83 Å) and two longer (1.97 Å) B–B bond length. In the third B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four Ho3+, two equivalent Mo6+, and three B+2.14- atoms. The B–B bond length is 1.95 Å. In the fourth B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to five Ho3+, two equivalent Mo6+, and two equivalent B+2.14- atoms.
DOI: 10.17188/1717099
title: Materials Data on CuHgSBr by Materials Project

description: CuHgSBr crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two equivalent S2- and two Br1- atoms to form CuS2Br2 trigonal pyramids that share corners with two equivalent HgS2Br4 octahedra, corners with two equivalent CuS2Br2 trigonal pyramids, edges with two equivalent HgS2Br4 octahedra, and an edgeedge with one CuS2Br2 trigonal pyramid. The corner-sharing octahedral tilt angles are 57°. Both Cu–S bond lengths are 2.25 Å. There are one shorter (2.44 Å) and one longer (3.15 Å) Cu–Br bond lengths. In the second Cu1+ site, Cu1+ is bonded to two equivalent S2- and two Br1- atoms to form CuS2Br2 trigonal pyramids that share corners with two equivalent HgS2Br4 octahedra, corners with two equivalent CuS2Br2 trigonal pyramids, edges with two equivalent HgS2Br4 octahedra, and an edgeedge with one CuS2Br2 trigonal pyramid. The corner-sharing octahedral tilt angles are 57°. Both Cu–S bond lengths are 2.25 Å. There are one shorter (2.45 Å) and one longer (3.07 Å) Cu–Br bond lengths. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two S2- and four Br1- atoms. Both Hg–S bond lengths are 2.44 Å. There are two shorter (3.18 Å) and two longer (3.62 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2- and four equivalent Br1- atoms to form distorted HgS2Br4 octahedra that share corners with four equivalent HgS2Br4 octahedra, corners with four equivalent CuS2Br2 trigonal pyramids, edges with four HgS2Br4 octahedra, and edges with four equivalent CuS2Br2 trigonal pyramids. The corner-sharing octahedral tilt angles are 13°. Both Hg–S bond lengths are 2.44 Å. All Hg–Br bond lengths are 3.28 Å. In the third Hg2+ site, Hg2+ is bonded to two equivalent S2- and four equivalent Br1- atoms to form distorted HgS2Br4 octahedra that share corners with four equivalent HgS2Br4 octahedra, corners with four equivalent CuS2Br2 trigonal pyramids, edges with four HgS2Br4 octahedra, and edges with four equivalent CuS2Br2 trigonal pyramids. The corner-sharing octahedral tilt angles are 13°. Both Hg–S bond lengths are 2.45 Å. All Hg–Br bond lengths are 3.28 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+ and two Hg2+ atoms to form corner-sharing SCu2Hg2 trigonal pyramids. In the second S2- site, S2- is bonded to two equivalent Cu1+ and two Hg2+ atoms to form corner-sharing SCu2Hg2 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Cu1+ and two equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 8-coordinate geometry to two Cu1+ and six Hg2+ atoms.
DOI: 10.17188/1717100
title: Materials Data on Ce3(Si3Pd10)2 by Materials Project

description: Ce3Pd20Si6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a cuboctahedral geometry to twelve equivalent Pd atoms. All Ce–Pd bond lengths are 3.02 Å. In the second Ce site, Ce is bonded in a distorted tetrahedral geometry to four equivalent Pd atoms. All Ce–Pd bond lengths are 2.87 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to one Ce and three equivalent Si atoms to form a mixture of edge and corner-sharing PdCeSi3 tetrahedra. All Pd–Si bond lengths are 2.49 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and two equivalent Si atoms. Both Pd–Si bond lengths are 2.44 Å. Si is bonded in a 8-coordinate geometry to eight Pd atoms.
DOI: 10.17188/1717101
title: Materials Data on K3BN2 by Materials Project

description: K3BN2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four N3- atoms to form a mixture of distorted corner and edge-sharing KN4 tetrahedra. There are a spread of K–N bond distances ranging from 2.87–3.03 Å. In the second K1+ site, K1+ is bonded to four N3- atoms to form a mixture of distorted corner and edge-sharing KN4 tetrahedra. There are a spread of K–N bond distances ranging from 2.85–3.06 Å. In the third K1+ site, K1+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing KN4 tetrahedra. There are a spread of K–N bond distances ranging from 2.75–2.87 Å. B3+ is bonded in a linear geometry to two N3- atoms. Both B–N bond lengths are 1.36 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to six K1+ and one B3+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to six K1+ and one B3+ atom.
DOI: 10.17188/1717102
title: Materials Data on VGeRh by Materials Project

description: VRhGe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. V is bonded in a body-centered cubic geometry to four equivalent Rh and four equivalent Ge atoms. All V–Rh bond lengths are 2.51 Å. All V–Ge bond lengths are 2.51 Å. Rh is bonded to four equivalent V and six equivalent Ge atoms to form distorted RhV4Ge6 tetrahedra that share corners with four equivalent GeV4Rh6 tetrahedra, corners with six equivalent RhV4Ge6 tetrahedra, edges with six equivalent GeV4Rh6 tetrahedra, and faces with twelve equivalent RhV4Ge6 tetrahedra. All Rh–Ge bond lengths are 2.90 Å. Ge is bonded to four equivalent V and six equivalent Rh atoms to form distorted GeV4Rh6 tetrahedra that share corners with four equivalent RhV4Ge6 tetrahedra, corners with six equivalent GeV4Rh6 tetrahedra, edges with six equivalent RhV4Ge6 tetrahedra, and faces with twelve equivalent GeV4Rh6 tetrahedra.
DOI: 10.17188/1717104
title: Materials Data on Li5Mn5(SeO3)8 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: 10.17188/1717105
title: Materials Data on LaGe2PdRh by Materials Project

description: LaRhPdGe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to four equivalent Rh, four equivalent Pd, and eight Ge atoms. All La–Rh bond lengths are 3.36 Å. All La–Pd bond lengths are 3.37 Å. There are four shorter (3.29 Å) and four longer (3.36 Å) La–Ge bond lengths. Rh is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.45 Å) and four longer (2.52 Å) Rh–Ge bond lengths. Pd is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ge atoms. All Pd–Ge bond lengths are 2.58 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, one Rh, and four equivalent Pd atoms. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Rh atoms.
DOI: 10.17188/1717106
title: Materials Data on Tb(GaCo2)4 by Materials Project

description: Tb(Co2Ga)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to sixteen Co and four equivalent Ga atoms. There are eight shorter (3.11 Å) and eight longer (3.21 Å) Tb–Co bond lengths. All Tb–Ga bond lengths are 2.88 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a distorted q6 geometry to two equivalent Tb, six Co, and four equivalent Ga atoms. There are four shorter (2.44 Å) and two longer (2.66 Å) Co–Co bond lengths. There are two shorter (2.65 Å) and two longer (2.66 Å) Co–Ga bond lengths. In the second Co site, Co is bonded to two equivalent Tb, six Co, and four equivalent Ga atoms to form a mixture of edge, face, and corner-sharing CoTb2Ga4Co6 cuboctahedra. Both Co–Co bond lengths are 2.47 Å. All Co–Ga bond lengths are 2.55 Å. Ga is bonded in a 10-coordinate geometry to one Tb, eight Co, and one Ga atom. The Ga–Ga bond length is 2.62 Å.
DOI: 10.17188/1717107
title: Materials Data on Ga2S3 by Materials Project

description: Ga2S3 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Ga3S4 sheet oriented in the (0, 0, 1) direction and one GaS2 sheet oriented in the (0, 0, 1) direction. In the Ga3S4 sheet, there are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are three shorter (2.33 Å) and one longer (2.49 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are one shorter (2.08 Å) and three longer (2.51 Å) Ga–S bond lengths. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ga3+ atoms to form corner-sharing SGa4 tetrahedra. In the second S2- site, S2- is bonded in a single-bond geometry to one Ga3+ atom. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the fourth S2- site, S2- is bonded to four Ga3+ atoms to form corner-sharing SGa4 tetrahedra. In the GaS2 sheet, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are one shorter (2.23 Å) and three longer (2.44 Å) Ga–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a single-bond geometry to one Ga3+ atom.
DOI: 10.17188/1717108
title: Materials Data on CoAuO3 by Materials Project

description: CoAuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Co3+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra and faces with eight equivalent AuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–O bond lengths are 1.90 Å. Au3+ is bonded to twelve equivalent O2- atoms to form AuO12 cuboctahedra that share corners with twelve equivalent AuO12 cuboctahedra, faces with six equivalent AuO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. All Au–O bond lengths are 2.69 Å. O2- is bonded in a linear geometry to two equivalent Co3+ and four equivalent Au3+ atoms.