cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1198794
title: Materials Data on InPO4 by Materials Project

description: InPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of In–O bond distances ranging from 2.08–2.32 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent In3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one P5+ atom.
DOI: 10.17188/1198795
title: Materials Data on Mg5In2 by Materials Project

description: Mg5In2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four equivalent In atoms. There are a spread of Mg–In bond distances ranging from 2.97–3.20 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent In atoms. All Mg–In bond lengths are 3.07 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to four equivalent In atoms. There are two shorter (2.97 Å) and two longer (3.11 Å) Mg–In bond lengths. In is bonded in a distorted q6 geometry to ten Mg atoms.
DOI: 10.17188/1198796
title: Materials Data on Tb4CoB13 by Materials Project

description: Tb4CoB13 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Tb+3.25+ is bonded in a 6-coordinate geometry to one Co2+ and fifteen B+1.15- atoms. The Tb–Co bond length is 2.70 Å. There are a spread of Tb–B bond distances ranging from 2.59–2.92 Å. Co2+ is bonded in a 12-coordinate geometry to four equivalent Tb+3.25+ and eight equivalent B+1.15- atoms. All Co–B bond lengths are 2.18 Å. There are three inequivalent B+1.15- sites. In the first B+1.15- site, B+1.15- is bonded in a 9-coordinate geometry to four equivalent Tb+3.25+, one Co2+, and four B+1.15- atoms. There is three shorter (1.80 Å) and one longer (2.13 Å) B–B bond length. In the second B+1.15- site, B+1.15- is bonded in a cuboctahedral geometry to four equivalent Tb+3.25+ and eight equivalent B+1.15- atoms. In the third B+1.15- site, B+1.15- is bonded in a 3-coordinate geometry to six equivalent Tb+3.25+ and three B+1.15- atoms. The B–B bond length is 1.89 Å.
DOI: 10.17188/1198797
title: Materials Data on HgP14Pb by Materials Project

description: HgPbP14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hg2+ is bonded in a trigonal pyramidal geometry to four P+0.29- atoms. There are a spread of Hg–P bond distances ranging from 2.58–2.77 Å. Pb2+ is bonded in a 4-coordinate geometry to four P+0.29- atoms. There are a spread of Pb–P bond distances ranging from 2.80–3.03 Å. There are nine inequivalent P+0.29- sites. In the first P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are two shorter (2.22 Å) and one longer (2.25 Å) P–P bond lengths. In the second P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are one shorter (2.20 Å) and one longer (2.24 Å) P–P bond lengths. In the third P+0.29- site, P+0.29- is bonded to one Hg2+, one Pb2+, and two P+0.29- atoms to form distorted corner-sharing PHgP2Pb tetrahedra. The P–P bond length is 2.20 Å. In the fourth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are one shorter (2.22 Å) and one longer (2.30 Å) P–P bond lengths. In the fifth P+0.29- site, P+0.29- is bonded to one Hg2+, one Pb2+, and two equivalent P+0.29- atoms to form corner-sharing PHgP2Pb tetrahedra. Both P–P bond lengths are 2.21 Å. In the sixth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. Both P–P bond lengths are 2.23 Å. In the seventh P+0.29- site, P+0.29- is bonded to one Hg2+, one Pb2+, and two equivalent P+0.29- atoms to form corner-sharing PHgP2Pb tetrahedra. In the eighth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. In the ninth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms.
DOI: 10.17188/1198798
title: Materials Data on Sc3As2 by Materials Project

description: Sc3As2 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded to five As3- atoms to form a mixture of distorted edge and corner-sharing ScAs5 square pyramids. There are a spread of Sc–As bond distances ranging from 2.77–2.82 Å. In the second Sc2+ site, Sc2+ is bonded to five As3- atoms to form a mixture of edge and corner-sharing ScAs5 square pyramids. There are a spread of Sc–As bond distances ranging from 2.70–2.83 Å. In the third Sc2+ site, Sc2+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Sc–As bond distances ranging from 2.75–3.24 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to eight Sc2+ atoms. In the second As3- site, As3- is bonded to seven Sc2+ atoms to form a mixture of distorted edge and corner-sharing AsSc7 pentagonal bipyramids.
DOI: 10.34683/sr2274
title: StoneRounds Case: SR2274
title: Pseudoxanthoma Elasticum

description: StoneRounds Case SR2274 was diagnosed with Pseudoxanthoma Elasticum likely caused by mutations in the gene: ABCC6.
DOI: 10.17188/1198799
title: Materials Data on Pb3SO6 by Materials Project

description: Pb3O2(SO4) crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with two equivalent SO4 tetrahedra and edges with two equivalent PbO6 pentagonal pyramids. There are four shorter (2.46 Å) and two longer (2.86 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.27 Å) and one longer (2.42 Å) Pb–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent PbO6 pentagonal pyramids. There is two shorter (1.48 Å) and two longer (1.51 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one S6+ atom. In the second O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom.
DOI: 10.17188/1198800
title: Materials Data on Cu3Au by Materials Project

description: Cu3Au is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Au is bonded to twelve equivalent Cu atoms to form AuCu12 cuboctahedra that share corners with twelve equivalent AuCu12 cuboctahedra, edges with twenty-four equivalent CuCu8Au4 cuboctahedra, faces with six equivalent AuCu12 cuboctahedra, and faces with twelve equivalent CuCu8Au4 cuboctahedra. All Au–Cu bond lengths are 2.67 Å. Cu is bonded to four equivalent Au and eight equivalent Cu atoms to form distorted CuCu8Au4 cuboctahedra that share corners with twelve equivalent CuCu8Au4 cuboctahedra, edges with eight equivalent AuCu12 cuboctahedra, edges with sixteen equivalent CuCu8Au4 cuboctahedra, faces with four equivalent AuCu12 cuboctahedra, and faces with fourteen equivalent CuCu8Au4 cuboctahedra. All Cu–Cu bond lengths are 2.67 Å.
DOI: 10.17188/1198801
title: Materials Data on ZrGaNi2 by Materials Project

description: ZrNi2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a distorted body-centered cubic geometry to eight equivalent Ni and six equivalent Ga atoms. All Zr–Ni bond lengths are 2.65 Å. All Zr–Ga bond lengths are 3.06 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Ga atoms. All Ni–Ga bond lengths are 2.65 Å. Ga is bonded in a distorted body-centered cubic geometry to six equivalent Zr and eight equivalent Ni atoms.
DOI: 10.17188/1198802
title: Materials Data on Tb3Mn3Ga2Si by Materials Project

description: Tb3Mn3Ga2Si crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tb is bonded in a 5-coordinate geometry to six equivalent Mn, four equivalent Ga, and one Si atom. There are four shorter (3.19 Å) and two longer (3.34 Å) Tb–Mn bond lengths. All Tb–Ga bond lengths are 2.93 Å. The Tb–Si bond length is 2.89 Å. Mn is bonded in a 12-coordinate geometry to six equivalent Tb, two equivalent Mn, two equivalent Ga, and two equivalent Si atoms. Both Mn–Mn bond lengths are 2.72 Å. Both Mn–Ga bond lengths are 2.88 Å. Both Mn–Si bond lengths are 2.52 Å. Ga is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Mn atoms. Si is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent Mn atoms.
DOI: 10.17188/1198803
title: Materials Data on KInP2S7 by Materials Project

description: KInP2S7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.43–3.81 Å. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent PS4 tetrahedra and edges with two equivalent PS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.64–2.71 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one InS6 octahedra, a cornercorner with one PS4 tetrahedra, and an edgeedge with one InS6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of P–S bond distances ranging from 2.02–2.16 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent P5+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one In3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one In3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one In3+, and one P5+ atom.
DOI: 10.17188/1198804
title: Materials Data on GeRh2 by Materials Project

description: Rh2Ge is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded to five equivalent Ge atoms to form a mixture of distorted edge and corner-sharing RhGe5 tetrahedra. There are a spread of Rh–Ge bond distances ranging from 2.50–3.06 Å. In the second Rh site, Rh is bonded in a 3-coordinate geometry to five equivalent Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.55–2.88 Å. Ge is bonded in a 10-coordinate geometry to ten Rh atoms.
DOI: 10.17188/1198805
title: Materials Data on Cd(InSe2)2 by Materials Project

description: CdIn2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with twelve equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cd–Se bond lengths are 2.70 Å. In3+ is bonded to six equivalent Se2- atoms to form InSe6 octahedra that share corners with six equivalent CdSe4 tetrahedra and edges with six equivalent InSe6 octahedra. All In–Se bond lengths are 2.79 Å. Se2- is bonded to one Cd2+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing SeCdIn3 trigonal pyramids.
DOI: 10.17188/1198806
title: Materials Data on TiFeSn by Materials Project

description: FeTiSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to four equivalent Fe and four equivalent Sn atoms. All Ti–Fe bond lengths are 2.70 Å. All Ti–Sn bond lengths are 2.70 Å. Fe is bonded to four equivalent Ti and six equivalent Sn atoms to form distorted FeTi4Sn6 tetrahedra that share corners with four equivalent SnTi4Fe6 tetrahedra, corners with six equivalent FeTi4Sn6 tetrahedra, edges with six equivalent SnTi4Fe6 tetrahedra, and faces with twelve equivalent FeTi4Sn6 tetrahedra. All Fe–Sn bond lengths are 3.11 Å. Sn is bonded to four equivalent Ti and six equivalent Fe atoms to form distorted SnTi4Fe6 tetrahedra that share corners with four equivalent FeTi4Sn6 tetrahedra, corners with six equivalent SnTi4Fe6 tetrahedra, edges with six equivalent FeTi4Sn6 tetrahedra, and faces with twelve equivalent SnTi4Fe6 tetrahedra.
DOI: 10.17188/1198807
title: Materials Data on CaTi4(CuO4)3 by Materials Project

description: CaCu3Ti4O12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share faces with eight TiO6 octahedra. There are six shorter (2.61 Å) and six longer (2.62 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share faces with eight TiO6 octahedra. There are six shorter (2.61 Å) and six longer (2.62 Å) Ca–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with two CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–40°. There is three shorter (1.98 Å) and three longer (1.99 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–40°. There is three shorter (1.98 Å) and three longer (1.99 Å) Ti–O bond length. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Ti4+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Ti4+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two Ti4+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two equivalent Ti4+, and one Cu2+ atom.
DOI: 10.17188/1198808
title: Materials Data on Ba2LuIrO6 by Materials Project

description: Ba2LuIrO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent LuO6 octahedra, and faces with four equivalent IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.92–2.99 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Lu–O bond lengths are 2.18 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent LuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ir–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Lu3+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Lu3+, and one Ir5+ atom.
DOI: 10.17188/1198809
title: Materials Data on UAsSe by Materials Project

description: UAsSe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U5+ is bonded in a 9-coordinate geometry to four equivalent As3- and five equivalent Se2- atoms. All U–As bond lengths are 3.03 Å. There are four shorter (2.92 Å) and one longer (3.04 Å) U–Se bond lengths. As3- is bonded in a 8-coordinate geometry to four equivalent U5+ and four equivalent As3- atoms. All As–As bond lengths are 2.81 Å. Se2- is bonded to five equivalent U5+ atoms to form a mixture of distorted edge and corner-sharing SeU5 trigonal bipyramids.
DOI: 10.17188/1198810
title: Materials Data on Ni3(PbS)2 by Materials Project

description: Ni3Pb2S2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ni is bonded in a distorted linear geometry to four Pb and two equivalent S atoms. There are two shorter (2.82 Å) and two longer (2.84 Å) Ni–Pb bond lengths. Both Ni–S bond lengths are 2.18 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a hexagonal planar geometry to six equivalent Ni atoms. In the second Pb site, Pb is bonded to six equivalent Ni and two equivalent S atoms to form corner-sharing PbNi6S2 hexagonal bipyramids. Both Pb–S bond lengths are 3.16 Å. S is bonded in a 3-coordinate geometry to three equivalent Ni and one Pb atom.
DOI: 10.17188/1198811
title: Materials Data on RbCd(NO2)3 by Materials Project

description: Rb(NO2)3Cd crystallizes in the cubic Pm-3 space group. The structure is three-dimensional and consists of one cadmium compounds molecule and one Rb(NO2)3 framework. In the Rb(NO2)3 framework, Rb1+ is bonded to twelve equivalent O2- atoms to form edge-sharing RbO12 cuboctahedra. All Rb–O bond lengths are 3.48 Å. N3+ is bonded in a linear geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.25 Å. O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one N3+ atom.
DOI: 10.17188/1198812
title: Materials Data on In2O3 by Materials Project

description: In2O3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing InO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of In–O bond distances ranging from 2.17–2.26 Å. In the second In3+ site, In3+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing InO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All In–O bond lengths are 2.21 Å. O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 trigonal pyramids.
DOI: 10.17188/1198813
title: Materials Data on FePt by Materials Project

description: FePt is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Fe2+ is bonded in a distorted body-centered cubic geometry to eight equivalent Pt2- atoms. All Fe–Pt bond lengths are 2.70 Å. Pt2- is bonded to eight equivalent Fe2+ and four equivalent Pt2- atoms to form a mixture of distorted corner, edge, and face-sharing PtFe8Pt4 cuboctahedra. All Pt–Pt bond lengths are 2.73 Å.
DOI: 10.17188/1198814
title: Materials Data on Sc3P2 by Materials Project

description: Sc3P2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded to five P3- atoms to form a mixture of face, edge, and corner-sharing ScP5 square pyramids. There are a spread of Sc–P bond distances ranging from 2.61–2.75 Å. In the second Sc2+ site, Sc2+ is bonded to five P3- atoms to form a mixture of face, edge, and corner-sharing ScP5 square pyramids. There are a spread of Sc–P bond distances ranging from 2.60–2.78 Å. In the third Sc2+ site, Sc2+ is bonded to five P3- atoms to form a mixture of distorted edge and corner-sharing ScP5 square pyramids. There are a spread of Sc–P bond distances ranging from 2.65–3.00 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to seven Sc2+ atoms to form distorted edge-sharing PSc7 pentagonal bipyramids. In the second P3- site, P3- is bonded in a 8-coordinate geometry to eight Sc2+ atoms.
DOI: 10.17188/1198815
title: Materials Data on Ba2Ca2Cu3HgO8 by Materials Project

description: HgBa2Ca2Cu3O8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.75 Å) and four longer (2.92 Å) Ba–O bond lengths. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.51 Å) and four longer (2.53 Å) Ca–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. Hg2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Hg2+ atom. In the third O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form distorted OBa2Ca2Cu2 octahedra that share corners with eight OCa4Cu2 octahedra, edges with three OCa4Cu2 octahedra, and faces with four equivalent OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–66°.
DOI: 10.17188/1198816
title: Materials Data on CaIn2Au by Materials Project

description: CaAuIn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded in a 1-coordinate geometry to three equivalent Au and ten equivalent In atoms. There are one shorter (3.14 Å) and two longer (3.29 Å) Ca–Au bond lengths. There are a spread of Ca–In bond distances ranging from 3.34–3.60 Å. Au is bonded in a 9-coordinate geometry to three equivalent Ca and six equivalent In atoms. There are two shorter (2.87 Å) and four longer (2.90 Å) Au–In bond lengths. In is bonded in a 3-coordinate geometry to five equivalent Ca and three equivalent Au atoms.
DOI: 10.17188/1198817
title: Materials Data on InAsF6 by Materials Project

description: InAsF6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three indium molecules and three AsF6 clusters. In each AsF6 cluster, As3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All As–F bond lengths are 1.78 Å. F1- is bonded in a single-bond geometry to one As3+ atom.