cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1271452
title: Materials Data on KZn4(PO4)3 by Materials Project

description: KZn4(PO4)3 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.09 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.91–2.06 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.02 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six ZnO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.58 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one P5+ atom.
DOI: 10.17188/1271453
title: Materials Data on K3Bi2(PO4)3 by Materials Project

description: K3Bi2P3O12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.98 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent KO6 octahedra. There are a spread of K–O bond distances ranging from 2.70–2.84 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.98 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.58 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 16–62°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent KO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There is two shorter (1.55 Å) and two longer (1.58 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom.
DOI: 10.17188/1271454
title: Materials Data on Sr2NiTeO6 (SG:71) 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: 10.17188/1271456
title: Materials Data on AsC4S2Cl2O2F13 by Materials Project

description: (CCl)2(CF3)2AsF6SO2SF1 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight chloromethane molecules, eight fluoroform molecules, four sulfur dioxide molecules, four thiohypofluorous acid molecules, and four AsF6 clusters. In each AsF6 cluster, As1- is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.81 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As1- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As1- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As1- atom.
DOI: 10.17188/1271457
title: Materials Data on Sr2Cu(BO3)2 by Materials Project

description: Sr2Cu(BO3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.95 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.85 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.00 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.99 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.60 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.41 Å) B–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one Cu2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one Cu2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Cu2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Cu2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one Cu2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Cu2+, and one B3+ atom.
DOI: 10.17188/1271458
title: Materials Data on KBe(PO3)3 by Materials Project

description: KBe(PO3)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.16 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.64 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Be2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Be2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Be2+, and one P5+ atom.
DOI: 10.17188/1271459
title: Materials Data on DyCu(MoO4)2 (SG:61) 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: 10.17188/1271460
title: Materials Data on K2SN2O5 by Materials Project

description: K2N2SO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.19 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.30 Å. In the second N5+ site, N5+ is bonded in a distorted bent 120 degrees geometry to one S2- and one O2- atom. The N–S bond length is 1.80 Å. The N–O bond length is 1.31 Å. S2- is bonded in a distorted tetrahedral geometry to one N5+ and three O2- atoms. All S–O bond lengths are 1.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to four equivalent K1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one N5+ atom.
DOI: 10.17188/1271461
title: Materials Data on Na2Be(SiO3)2 by Materials Project

description: Na2BeSi2O6 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.30 Å) and two longer (2.56 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.05 Å. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.66 Å) Be–O bond length. In the second Be2+ site, Be2+ is bonded to four equivalent O2- atoms to form BeO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Be–O bond lengths are 1.60 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.60 Å) and two longer (1.70 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two BeO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Na1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Be2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Na1+, one Be2+, and one Si4+ atom.
DOI: 10.17188/1271462
title: Materials Data on BaZn2Si2O7 by Materials Project

description: BaZn2Si2O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.69 Å) and one longer (2.80 Å) Ba–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There is two shorter (1.97 Å) and two longer (2.02 Å) Zn–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with four equivalent ZnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Zn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Zn2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1271463
title: Materials Data on AgHg2NO5 by Materials Project

description: AgHg2NO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.28–2.99 Å. Hg2+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) Hg–O bond lengths. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.28 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two equivalent Hg2+ atoms. In the third O2- site, O2- is bonded to two equivalent Ag1+ and two equivalent Hg2+ atoms to form distorted corner-sharing OAg2Hg2 tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+ and one N5+ atom.
DOI: 10.17188/1271464
title: Materials Data on SrEr2O4 by Materials Project

description: SrEr2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.89 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ErO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Er–O bond distances ranging from 2.21–2.34 Å. In the second Er3+ site, Er3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ErO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Er–O bond distances ranging from 2.24–2.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Er3+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Er3+ atoms to form a mixture of corner and edge-sharing OSr2Er3 square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Er3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Er3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Er3 trigonal bipyramids.
DOI: 10.17188/1271488
title: Materials Data on K3Ni2F7 by Materials Project

description: K3Ni2F7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.65–2.88 Å. In the second K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with four equivalent KF12 cuboctahedra, faces with four equivalent KF12 cuboctahedra, and faces with eight equivalent NiF6 octahedra. There are eight shorter (2.87 Å) and four longer (2.88 Å) K–F bond lengths. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with five equivalent NiF6 octahedra and faces with four equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ni–F bond distances ranging from 2.02–2.05 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ni2+ atoms. In the second F1- site, F1- is bonded to four K1+ and two equivalent Ni2+ atoms to form a mixture of distorted edge, face, and corner-sharing FK4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the third F1- site, F1- is bonded to five equivalent K1+ and one Ni2+ atom to form distorted FK5Ni octahedra that share corners with sixteen FK4Ni2 octahedra, edges with eight equivalent FK5Ni octahedra, and faces with four equivalent FK4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 5–57°.
DOI: 10.17188/1271489
title: Materials Data on Sb2SNF11 by Materials Project

description: Sb2NSF11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 Å. In the second Sb4+ site, Sb4+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Sb–F bond distances ranging from 1.89–2.09 Å. N5+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.43 Å. S2- is bonded in a 1-coordinate geometry to one N5+ and five F1- atoms. There are a spread of S–F bond distances ranging from 2.51–2.78 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb4+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb4+ and one S2- atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb4+ and one S2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sb4+ and one S2- atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb4+ and one S2- atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to one Sb4+ and one S2- atom.
DOI: 10.17188/1271490
title: Materials Data on Ca7Cu(PtO6)2 by Materials Project

description: Ca7Cu(PtO6)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.47–2.67 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.74 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.77 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.91 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share faces with two equivalent PtO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.36 Å. Pt+4.50+ is bonded to six O2- atoms to form PtO6 octahedra that share a faceface with one CaO6 pentagonal pyramid. There are a spread of Pt–O bond distances ranging from 2.04–2.07 Å. Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.02 Å) Cu–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Pt+4.50+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Pt+4.50+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Pt+4.50+ atom. In the fourth O2- site, O2- is bonded to four Ca2+, one Pt+4.50+, and one Cu1+ atom to form a mixture of distorted corner and face-sharing OCa4CuPt octahedra. The corner-sharing octahedra tilt angles range from 21–63°. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Pt+4.50+ atom. In the sixth O2- site, O2- is bonded to five Ca2+ and one Pt+4.50+ atom to form distorted OCa5Pt octahedra that share corners with four OCa4CuPt octahedra, an edgeedge with one OCa5Pt octahedra, and a faceface with one OCa4CuPt octahedra. The corner-sharing octahedra tilt angles range from 8–63°.