cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1686774
title: Materials Data on B24N4O by Materials Project

description: (B)10NB4NB3B7N2O crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of forty boron molecules, four triborylamine molecules, four B7N2O clusters, and four NB4 clusters. In each B7N2O cluster, there are seven inequivalent B+0.50+ sites. In the first B+0.50+ site, B+0.50+ is bonded in a bent 120 degrees geometry to one N+2.50- and one O2- atom. The B–N bond length is 1.43 Å. The B–O bond length is 1.47 Å. In the second B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.46 Å. In the third B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.47 Å. In the fourth B+0.50+ site, B+0.50+ is bonded in a bent 120 degrees geometry to one N+2.50- and one O2- atom. The B–N bond length is 1.44 Å. The B–O bond length is 1.50 Å. In the fifth B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.48 Å. In the sixth B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one O2- atom. The B–O bond length is 1.51 Å. In the seventh B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.51 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to three B+0.50+ atoms. In the second N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to three B+0.50+ atoms. O2- is bonded in a 3-coordinate geometry to three B+0.50+ atoms. In each NB4 cluster, there are four inequivalent B+0.50+ sites. In the first B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.51 Å. In the second B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.59 Å. In the third B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.59 Å. In the fourth B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.62 Å. N+2.50- is bonded in a tetrahedral geometry to four B+0.50+ atoms.
DOI: 10.17188/1686775
title: Materials Data on Fe(SeO3)3 by Materials Project

description: Fe(SeO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.08 Å. There are three inequivalent Se+5.33+ sites. In the first Se+5.33+ site, Se+5.33+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Se–O bond distances ranging from 1.63–1.79 Å. In the second Se+5.33+ site, Se+5.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.69 Å) and one longer (1.93 Å) Se–O bond length. In the third Se+5.33+ site, Se+5.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.73 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one Se+5.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Se+5.33+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one Se+5.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one Se+5.33+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one Se+5.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Se+5.33+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one Se+5.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Se+5.33+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one Se+5.33+ atom.
DOI: 10.17188/1686776
title: Materials Data on K3LuF6 by Materials Project

description: K3LuF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent LuF6 octahedra. The corner-sharing octahedra tilt angles range from 31–36°. There are a spread of K–F bond distances ranging from 2.60–2.66 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–3.31 Å. Lu3+ is bonded to six F1- atoms to form LuF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 31–36°. There are four shorter (2.13 Å) and two longer (2.14 Å) Lu–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Lu3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Lu3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Lu3+ atom.
DOI: 10.17188/1686777
title: Materials Data on Na2FeO3 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: 10.17188/1686779
title: Materials Data on AlH6 by Materials Project

description: AlH6 is Cyanogen Chloride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four $l^{2}-alumane molecules and twelve hydrogen molecules.
DOI: 10.17188/1686781
title: Materials Data on Li8(CoO2)5 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: 10.17188/1686782
title: Materials Data on Na5CuS4(NO6)2 by Materials Project

description: CuNa5S2(NO6)2(S)2 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional and consists of two copper molecules, four hydrogen sulfide molecules, and one Na5S2(NO6)2 framework. In the Na5S2(NO6)2 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–3.09 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.69 Å. In the third Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.51 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one S2+ atom to form distorted corner-sharing ONa3S tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one N5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+ and one S2+ atom.
DOI: 10.17188/1686784
title: Materials Data on Nd(ClO2)3 by Materials Project

description: Nd(O2Cl)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.98 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Nd and one Cl atom. The O–Cl bond length is 1.68 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one O atom. The O–O bond length is 1.25 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Nd and one Cl atom. The O–Cl bond length is 1.57 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two equivalent O atoms.
DOI: 10.17188/1686785
title: Materials Data on FeClO 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: 10.17188/1686787
title: Materials Data on Zn2H10Cl4O5 by Materials Project

description: Zn2H10O5Cl4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Zn2H10O5Cl4 clusters. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- and one Cl1- atom to form corner-sharing ZnClO5 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.21 Å. The Zn–Cl bond length is 2.47 Å. In the second Zn2+ site, Zn2+ is bonded to four Cl1- atoms to form corner-sharing ZnCl4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Zn–Cl bond distances ranging from 2.28–2.35 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Zn2+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom.
DOI: 10.17188/1686788
title: Materials Data on CaMn6SiO12 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: 10.17188/1686789
title: Materials Data on Al2Mo2O7 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: 10.17188/1686790
title: Materials Data on BaGa2GeS6 by Materials Project

description: BaGa2GeS6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with two equivalent GeS4 tetrahedra, corners with four GaS4 tetrahedra, edges with six equivalent BaS12 cuboctahedra, edges with three equivalent GeS4 tetrahedra, and edges with six GaS4 tetrahedra. There are a spread of Ba–S bond distances ranging from 3.49–3.80 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent BaS12 cuboctahedra, corners with two equivalent GaS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, and edges with three equivalent BaS12 cuboctahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.32 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent BaS12 cuboctahedra, corners with two equivalent GaS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, and edges with three equivalent BaS12 cuboctahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.33 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent BaS12 cuboctahedra, corners with four GaS4 tetrahedra, and edges with three equivalent BaS12 cuboctahedra. There are one shorter (2.23 Å) and three longer (2.24 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+, one Ga3+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+, one Ga3+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ga3+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+, one Ga3+, and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+, one Ga3+, and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ga3+ atoms.
DOI: 10.17188/1686791
title: Materials Data on AlFe3 by Materials Project

description: Fe3Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Fe and two equivalent Al atoms. Both Fe–Fe bond lengths are 2.47 Å. Both Fe–Al bond lengths are 2.48 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. All Fe–Fe bond lengths are 2.55 Å. Al is bonded in a 12-coordinate geometry to four equivalent Fe atoms.
DOI: 10.17188/1686792
title: Materials Data on SrLaVFeO6 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: 10.17188/1686793
title: Materials Data on KAlSe2 by Materials Project

description: KAlSe2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.98 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.34–3.97 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.41–2.43 Å. In the second Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.40–2.44 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to four K1+ and two Al3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four K1+ and two Al3+ atoms. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to four K1+ and two equivalent Al3+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to four K1+ and two Al3+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to four K1+ and two equivalent Al3+ atoms.
DOI: 10.17188/1686794
title: Materials Data on RbHfMg6O7 by Materials Project

description: RbMg6HfO7 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one RbMg6HfO7 sheet oriented in the (0, 0, 1) direction. Rb is bonded in a 4-coordinate geometry to four equivalent O atoms. All Rb–O bond lengths are 2.70 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form a mixture of edge and corner-sharing MgO5 square pyramids. There are four shorter (2.12 Å) and one longer (2.43 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with five MgO5 square pyramids, corners with four equivalent MgO5 trigonal bipyramids, and edges with four equivalent HfO6 octahedra. There are one shorter (2.01 Å) and four longer (2.15 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded in a 2-coordinate geometry to three O atoms. There are two shorter (2.18 Å) and one longer (2.64 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to five O atoms to form distorted MgO5 trigonal bipyramids that share corners with two equivalent HfO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with four equivalent MgO5 trigonal bipyramids, edges with two equivalent MgO5 square pyramids, and edges with four equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 71°. There are a spread of Mg–O bond distances ranging from 1.92–2.24 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with four equivalent HfO6 octahedra, corners with four equivalent MgO5 trigonal bipyramids, and edges with four equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Hf–O bond distances ranging from 2.03–2.15 Å. There are five inequivalent O sites. In the first O site, O is bonded to four equivalent Mg and one Hf atom to form distorted corner-sharing OHfMg4 trigonal bipyramids. In the second O site, O is bonded in a 5-coordinate geometry to four equivalent Mg and one Hf atom. In the third O site, O is bonded in a 6-coordinate geometry to six Mg atoms. In the fourth O site, O is bonded to two equivalent Rb and three Mg atoms to form a mixture of distorted edge and corner-sharing ORb2Mg3 trigonal bipyramids. In the fifth O site, O is bonded in a 4-coordinate geometry to three Mg and two equivalent Hf atoms.
DOI: 10.17188/1686795
title: Materials Data on La8Sb14Pt17 by Materials Project

description: La8Pt17Sb14 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Pt+1.76- atoms. There are a spread of La–Pt bond distances ranging from 3.24–3.80 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to nine Pt+1.76- atoms. There are a spread of La–Pt bond distances ranging from 3.46–3.81 Å. In the third La3+ site, La3+ is bonded in a 6-coordinate geometry to eight Pt+1.76- atoms. There are a spread of La–Pt bond distances ranging from 3.21–3.56 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Pt+1.76- atoms. There are a spread of La–Pt bond distances ranging from 3.32–3.66 Å. There are seven inequivalent Pt+1.76- sites. In the first Pt+1.76- site, Pt+1.76- is bonded in a 5-coordinate geometry to three La3+ and four Sb+0.43+ atoms. There are three shorter (2.66 Å) and one longer (2.77 Å) Pt–Sb bond lengths. In the second Pt+1.76- site, Pt+1.76- is bonded in a 11-coordinate geometry to four La3+, three Pt+1.76-, and four Sb+0.43+ atoms. There are two shorter (2.94 Å) and one longer (2.96 Å) Pt–Pt bond lengths. There are two shorter (2.79 Å) and two longer (2.97 Å) Pt–Sb bond lengths. In the third Pt+1.76- site, Pt+1.76- is bonded in a 9-coordinate geometry to four equivalent La3+, one Pt+1.76-, and four Sb+0.43+ atoms. There are a spread of Pt–Sb bond distances ranging from 2.63–2.83 Å. In the fourth Pt+1.76- site, Pt+1.76- is bonded in a 4-coordinate geometry to four La3+, three Pt+1.76-, and four Sb+0.43+ atoms. There are one shorter (3.01 Å) and two longer (3.04 Å) Pt–Pt bond lengths. There are a spread of Pt–Sb bond distances ranging from 2.64–2.71 Å. In the fifth Pt+1.76- site, Pt+1.76- is bonded in a 12-coordinate geometry to three La3+, two equivalent Pt+1.76-, and three Sb+0.43+ atoms. There are one shorter (2.69 Å) and two longer (2.74 Å) Pt–Sb bond lengths. In the sixth Pt+1.76- site, Pt+1.76- is bonded in a 9-coordinate geometry to four La3+, one Pt+1.76-, and four Sb+0.43+ atoms. There are a spread of Pt–Sb bond distances ranging from 2.60–2.78 Å. In the seventh Pt+1.76- site, Pt+1.76- is bonded in a 5-coordinate geometry to five La3+ and five Sb+0.43+ atoms. There are one shorter (2.71 Å) and four longer (2.72 Å) Pt–Sb bond lengths. There are six inequivalent Sb+0.43+ sites. In the first Sb+0.43+ site, Sb+0.43+ is bonded in a 5-coordinate geometry to five Pt+1.76- atoms. In the second Sb+0.43+ site, Sb+0.43+ is bonded in a 5-coordinate geometry to five Pt+1.76- atoms. In the third Sb+0.43+ site, Sb+0.43+ is bonded in a 5-coordinate geometry to five Pt+1.76- atoms. In the fourth Sb+0.43+ site, Sb+0.43+ is bonded to five Pt+1.76- atoms to form a mixture of distorted edge and corner-sharing SbPt5 square pyramids. In the fifth Sb+0.43+ site, Sb+0.43+ is bonded in a 2-coordinate geometry to two equivalent Pt+1.76- atoms. In the sixth Sb+0.43+ site, Sb+0.43+ is bonded to five Pt+1.76- atoms to form distorted corner-sharing SbPt5 trigonal bipyramids.