cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1202441
title: Materials Data on Rb4CdBr6 by Materials Project

description: Rb4CdBr6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight equivalent Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.54–3.77 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent Br1- atoms. All Rb–Br bond lengths are 3.42 Å. Cd2+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Cd–Br bond lengths are 2.85 Å. Br1- is bonded to five Rb1+ and one Cd2+ atom to form a mixture of distorted edge, face, and corner-sharing BrRb5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–64°.
DOI: 10.17188/1202442
title: Materials Data on K3LiSi4 by Materials Project

description: K3LiSi4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 1-coordinate geometry to seven Si atoms. There are a spread of K–Si bond distances ranging from 3.55–3.79 Å. In the second K site, K is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of K–Si bond distances ranging from 3.41–3.61 Å. Li is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Li–Si bond distances ranging from 2.59–2.94 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four K, two equivalent Li, and three Si atoms. There are two shorter (2.45 Å) and one longer (2.46 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 1-coordinate geometry to five K, one Li, and three Si atoms. There are one shorter (2.38 Å) and one longer (2.45 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 10-coordinate geometry to five K, two equivalent Li, and three Si atoms.
DOI: 10.17188/1202443
title: Materials Data on NaCu5S3 by Materials Project

description: NaCu5S3 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to three equivalent Cu1+ and six equivalent S2- atoms. All Na–Cu bond lengths are 2.72 Å. All Na–S bond lengths are 3.06 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to one Na1+ and two equivalent S2- atoms. Both Cu–S bond lengths are 2.23 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.39 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Na1+ and four Cu1+ atoms.
DOI: 10.17188/1202444
title: Materials Data on HgTeO3 by Materials Project

description: HgTeO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.22–2.51 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.12–2.87 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.80 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.45 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Hg2+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and two equivalent Te4+ atoms.
DOI: 10.17188/1202445
title: Materials Data on PtI2 by Materials Project

description: PtI2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one PtI2 sheet oriented in the (1, 0, 0) direction. Pt2+ is bonded to five I1- atoms to form a mixture of distorted corner and edge-sharing PtI5 square pyramids. There are a spread of Pt–I bond distances ranging from 2.62–3.51 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to three equivalent Pt2+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to two equivalent Pt2+ atoms.
DOI: 10.17188/1202447
title: Materials Data on Pt3I8 by Materials Project

description: Pt3I8 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent Pt+2.67+ sites. In the first Pt+2.67+ site, Pt+2.67+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing PtI6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Pt–I bond distances ranging from 2.62–3.35 Å. In the second Pt+2.67+ site, Pt+2.67+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing PtI6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Pt–I bond distances ranging from 2.68–2.75 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two Pt+2.67+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three Pt+2.67+ atoms. In the third I1- site, I1- is bonded in a distorted linear geometry to two Pt+2.67+ atoms. In the fourth I1- site, I1- is bonded in a water-like geometry to two equivalent Pt+2.67+ atoms.
DOI: 10.17188/1202448
title: Materials Data on Sc7CI12 by Materials Project

description: Sc7CI12 crystallizes in the trigonal R3 space group. The structure is one-dimensional and consists of three Sc7CI12 ribbons oriented in the (0, 0, 1) direction. there are three inequivalent Sc+2.29+ sites. In the first Sc+2.29+ site, Sc+2.29+ is bonded in a 5-coordinate geometry to one C4- and four I1- atoms. The Sc–C bond length is 2.30 Å. There are a spread of Sc–I bond distances ranging from 2.93–2.97 Å. In the second Sc+2.29+ site, Sc+2.29+ is bonded in a 5-coordinate geometry to one C4- and four I1- atoms. The Sc–C bond length is 2.29 Å. There are a spread of Sc–I bond distances ranging from 2.88–2.98 Å. In the third Sc+2.29+ site, Sc+2.29+ is bonded in an octahedral geometry to six I1- atoms. There are three shorter (2.87 Å) and three longer (3.01 Å) Sc–I bond lengths. C4- is bonded in an octahedral geometry to six Sc+2.29+ atoms. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Sc+2.29+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Sc+2.29+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three Sc+2.29+ atoms. In the fourth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.29+ atoms.
DOI: 10.17188/1202449
title: Materials Data on Pd2Cl2O by Materials Project

description: Pd2OCl2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pd2+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Pd–O bond lengths are 2.05 Å. Both Pd–Cl bond lengths are 2.35 Å. O2- is bonded to four equivalent Pd2+ atoms to form corner-sharing OPd4 tetrahedra. Cl1- is bonded in an L-shaped geometry to two equivalent Pd2+ atoms.
DOI: 10.17188/1202450
title: Materials Data on Sr3(InP2)2 by Materials Project

description: Sr3(InP2)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six P3- atoms to form SrP6 octahedra that share corners with ten equivalent SrP5 square pyramids, corners with four equivalent InP4 tetrahedra, edges with two equivalent SrP6 octahedra, edges with two equivalent SrP5 square pyramids, and edges with four equivalent InP4 tetrahedra. There are four shorter (3.03 Å) and two longer (3.22 Å) Sr–P bond lengths. In the second Sr2+ site, Sr2+ is bonded to five P3- atoms to form distorted SrP5 square pyramids that share corners with five equivalent SrP6 octahedra, corners with four equivalent SrP5 square pyramids, corners with four equivalent InP4 tetrahedra, an edgeedge with one SrP6 octahedra, edges with two equivalent SrP5 square pyramids, and edges with three equivalent InP4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–56°. There are a spread of Sr–P bond distances ranging from 3.05–3.24 Å. In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with two equivalent SrP6 octahedra, corners with four equivalent SrP5 square pyramids, corners with two equivalent InP4 tetrahedra, edges with two equivalent SrP6 octahedra, edges with three equivalent SrP5 square pyramids, and an edgeedge with one InP4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of In–P bond distances ranging from 2.60–2.67 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent In3+ atoms. In the second P3- site, P3- is bonded to four Sr2+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing PSr4In2 pentagonal pyramids.
DOI: 10.17188/1202451
title: Materials Data on LiGaBr4 by Materials Project

description: LiGaBr4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, corners with two equivalent GaBr4 tetrahedra, an edgeedge with one LiBr6 octahedra, and edges with two equivalent GaBr4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Li–Br bond distances ranging from 2.66–3.02 Å. Ga3+ is bonded to four Br1- atoms to form GaBr4 tetrahedra that share corners with two equivalent LiBr6 octahedra and edges with two equivalent LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Ga–Br bond distances ranging from 2.35–2.40 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to one Li1+ and one Ga3+ atom. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Ga3+ atom. In the third Br1- site, Br1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Ga3+ atom. In the fourth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Li1+ and one Ga3+ atom.
DOI: 10.17188/1202452
title: Materials Data on LiGaBr3 by Materials Project

description: LiGaBr3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Br1- atoms to form corner-sharing LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Li–Br bond distances ranging from 2.72–2.97 Å. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form corner-sharing LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Li–Br bond distances ranging from 2.82–2.94 Å. There are two inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are one shorter (2.43 Å) and two longer (2.44 Å) Ga–Br bond lengths. In the second Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are one shorter (2.42 Å) and two longer (2.43 Å) Ga–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Li1+ and one Ga2+ atom. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Ga2+ atom. In the third Br1- site, Br1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Ga2+ atom. In the fourth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Ga2+ atom.
DOI: 10.17188/1202453
title: Materials Data on RbI3 by Materials Project

description: RbI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Rb–I bond distances ranging from 3.80–4.13 Å. There are three inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to two equivalent Rb and one I atom. The I–I bond length is 2.90 Å. In the second I site, I is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rb and two I atoms. The I–I bond length is 3.02 Å. In the third I site, I is bonded in a 5-coordinate geometry to four equivalent Rb and one I atom.
DOI: 10.17188/1202454
title: Materials Data on TlI3 by Materials Project

description: TlI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tl3+ is bonded in a 5-coordinate geometry to five I1- atoms. There are a spread of Tl–I bond distances ranging from 3.63–3.76 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two I1- atoms. There are one shorter (2.88 Å) and one longer (3.03 Å) I–I bond lengths. In the second I1- site, I1- is bonded in a 1-coordinate geometry to four equivalent Tl3+ and one I1- atom. In the third I1- site, I1- is bonded in a 2-coordinate geometry to one Tl3+ and one I1- atom.
DOI: 10.17188/1202455
title: Materials Data on IrS2 by Materials Project

description: IrS2 is Marcasite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six S2- atoms to form IrS6 octahedra that share corners with eight IrS6 octahedra, a cornercorner with one SIr3S tetrahedra, and edges with two equivalent IrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Ir–S bond distances ranging from 2.31–2.41 Å. In the second Ir4+ site, Ir4+ is bonded to six S2- atoms to form IrS6 octahedra that share corners with four equivalent IrS6 octahedra, corners with two equivalent SIr3S tetrahedra, and edges with four equivalent IrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Ir–S bond distances ranging from 2.34–2.42 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ir4+ atoms. In the second S2- site, S2- is bonded to three equivalent Ir4+ and one S2- atom to form distorted SIr3S tetrahedra that share corners with three IrS6 octahedra and corners with six equivalent SIr3S tetrahedra. The corner-sharing octahedra tilt angles range from 76–82°. The S–S bond length is 2.38 Å. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Ir4+ and one S2- atom. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Ir4+ atoms.
DOI: 10.17188/1202456
title: Materials Data on TeAuCl7 by Materials Project

description: AuTeCl7 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one AuTeCl7 cluster. Au3+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. All Au–Cl bond lengths are 2.32 Å. Te4+ is bonded in a 3-coordinate geometry to five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 2.35–3.00 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In the third Cl1- site, Cl1- is bonded in a water-like geometry to one Au3+ and one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Au3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Au3+ and one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom.
DOI: 10.17188/1202457
title: Materials Data on CsTlI4 by Materials Project

description: CsTlI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 4.11–4.52 Å. Tl3+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Tl–I bond distances ranging from 2.82–2.85 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Tl3+ atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Tl3+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Tl3+ atom. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Tl3+ atom.
DOI: 10.17188/1202458
title: Materials Data on Tl4SiSe4 by Materials Project

description: Tl4SiSe4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are two shorter (3.05 Å) and two longer (3.34 Å) Tl–Se bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.30–3.70 Å. In the third Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two equivalent TlSe5 square pyramids, corners with three equivalent SiSe4 tetrahedra, and an edgeedge with one SiSe4 tetrahedra. There are a spread of Tl–Se bond distances ranging from 3.21–3.54 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.07–3.43 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.14–3.88 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with three equivalent TlSe5 square pyramids and an edgeedge with one TlSe5 square pyramid. There are a spread of Si–Se bond distances ranging from 2.30–2.32 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four Tl1+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to six Tl1+ and one Si4+ atom. In the third Se2- site, Se2- is bonded to five Tl1+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SeTl5Si octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Tl1+ and one Si4+ atom.
DOI: 10.17188/1202459
title: Materials Data on Li3P7 by Materials Project

description: Li3P7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five P+0.43- atoms. There are a spread of Li–P bond distances ranging from 2.64–2.99 Å. In the second Li1+ site, Li1+ is bonded to five P+0.43- atoms to form distorted LiP5 tetrahedra that share corners with three equivalent PLiP3 tetrahedra, a cornercorner with one LiP5 trigonal bipyramid, and an edgeedge with one LiP5 trigonal bipyramid. There are a spread of Li–P bond distances ranging from 2.53–3.09 Å. In the third Li1+ site, Li1+ is bonded to five P+0.43- atoms to form distorted LiP5 trigonal bipyramids that share a cornercorner with one LiP5 tetrahedra, a cornercorner with one PLiP3 tetrahedra, corners with two equivalent PLi3P2 trigonal bipyramids, and an edgeedge with one LiP5 tetrahedra. There are a spread of Li–P bond distances ranging from 2.60–2.97 Å. There are seven inequivalent P+0.43- sites. In the first P+0.43- site, P+0.43- is bonded in a 2-coordinate geometry to three Li1+ and two P+0.43- atoms. There are one shorter (2.15 Å) and one longer (2.19 Å) P–P bond lengths. In the second P+0.43- site, P+0.43- is bonded in a 5-coordinate geometry to three Li1+ and two P+0.43- atoms. There are one shorter (2.15 Å) and one longer (2.19 Å) P–P bond lengths. In the third P+0.43- site, P+0.43- is bonded to one Li1+ and three P+0.43- atoms to form distorted PLiP3 tetrahedra that share corners with three equivalent LiP5 tetrahedra, a cornercorner with one LiP5 trigonal bipyramid, and a cornercorner with one PLi3P2 trigonal bipyramid. The P–P bond length is 2.18 Å. In the fourth P+0.43- site, P+0.43- is bonded in a 5-coordinate geometry to two Li1+ and three P+0.43- atoms. There are one shorter (2.26 Å) and one longer (2.29 Å) P–P bond lengths. In the fifth P+0.43- site, P+0.43- is bonded in a 4-coordinate geometry to two Li1+ and three P+0.43- atoms. The P–P bond length is 2.25 Å. In the sixth P+0.43- site, P+0.43- is bonded in a 1-coordinate geometry to one Li1+ and three P+0.43- atoms. The P–P bond length is 2.16 Å. In the seventh P+0.43- site, P+0.43- is bonded to three Li1+ and two P+0.43- atoms to form distorted PLi3P2 trigonal bipyramids that share a cornercorner with one PLiP3 tetrahedra and corners with two equivalent LiP5 trigonal bipyramids.
DOI: 10.17188/1202460
title: Materials Data on CaPPt by Materials Project

description: CaPtP crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to six Pt and six P atoms. There are a spread of Ca–Pt bond distances ranging from 3.28–3.42 Å. There are a spread of Ca–P bond distances ranging from 3.00–3.17 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to six Pt and four equivalent P atoms. There are a spread of Ca–Pt bond distances ranging from 3.03–3.23 Å. All Ca–P bond lengths are 3.03 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 5-coordinate geometry to six Ca, one Pt, and three P atoms. The Pt–Pt bond length is 2.91 Å. There are a spread of Pt–P bond distances ranging from 2.30–2.45 Å. In the second Pt site, Pt is bonded in a 5-coordinate geometry to six Ca, one Pt, and three P atoms. There are a spread of Pt–P bond distances ranging from 2.30–2.44 Å. There are two inequivalent P sites. In the first P site, P is bonded to four equivalent Ca and three Pt atoms to form a mixture of distorted face, edge, and corner-sharing PCa4Pt3 pentagonal bipyramids. In the second P site, P is bonded in a 9-coordinate geometry to six Ca and three Pt atoms.