cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1754541
title: Materials Data on Rb2Cu3P4(O3F)4 by Materials Project

description: Rb2Cu3P4(O3F)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to six O2- and four F1- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.25 Å. There are a spread of Rb–F bond distances ranging from 2.95–3.40 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five PO3F tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.23 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (2.09 Å) Cu–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with three equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.56 Å. The P–F bond length is 1.62 Å. In the second P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids. There is two shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. The P–F bond length is 1.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, two Cu2+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent Rb1+ and one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to two equivalent Rb1+ and one P5+ atom.
DOI: 10.17188/1754542
title: Materials Data on NaLaTa2O7 by Materials Project

description: NaLaTa2O7 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Na1+ is bonded to four equivalent O2- atoms to form corner-sharing NaO4 tetrahedra. All Na–O bond lengths are 2.39 Å. La3+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing LaO12 cuboctahedra. There are eight shorter (2.69 Å) and four longer (2.78 Å) La–O bond lengths. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.81–2.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Na1+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded to four equivalent La3+ and two equivalent Ta5+ atoms to form a mixture of distorted corner and edge-sharing OLa4Ta2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1754543
title: Materials Data on Na3LiMnBPO7 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: 10.17188/1754544
title: Materials Data on CaCd(NO3)4 by Materials Project

description: CaCd(NO3)4 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.54 Å. Cd2+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.42–2.65 Å. There are four inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.29 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.29 Å) N–O bond length. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.31 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.31 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one Cd2+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Cd2+, and one N5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Cd2+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ca2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ca2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cd2+, and one N5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cd2+, and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted L-shaped geometry to one Cd2+ and one N5+ atom.
DOI: 10.17188/1754545
title: Materials Data on Mg3Si2O9 by Materials Project

description: Mg3Si2O9 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Mg3Si2O9 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.46 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with three equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.93–2.21 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Mg and one O atom. The O–O bond length is 1.44 Å. In the fifth O site, O is bonded in a 4-coordinate geometry to three Mg and one O atom. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms.
DOI: 10.17188/1754546
title: Materials Data on Ag2P2H2O7 by Materials Project

description: Ag2P2H2O7 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ag1+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with four equivalent AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.49–2.82 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent AgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ag1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ag1+ and one P5+ atom.
DOI: 10.17188/1754547
title: Materials Data on Cs2LiFe(CN)6 by Materials Project

description: (Cs)2LiFe(CN)6 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight cesium molecules, four lithium molecules, and four Fe(CN)6 clusters. In each Fe(CN)6 cluster, Fe3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Fe–N bond lengths are 1.90 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a linear geometry to one Fe3+ and one C2+ atom.
DOI: 10.17188/1754548
title: Materials Data on Cs2As2Se6O by Materials Project

description: Cs2As2Se6O crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to four Se1- and one O2- atom. There are a spread of Cs–Se bond distances ranging from 3.68–4.00 Å. The Cs–O bond length is 3.26 Å. As3+ is bonded in a distorted T-shaped geometry to three Se1- atoms. There are a spread of As–Se bond distances ranging from 2.43–2.47 Å. There are three inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 4-coordinate geometry to two equivalent Cs1+, one As3+, and one Se1- atom. The Se–Se bond length is 2.40 Å. In the second Se1- site, Se1- is bonded in a 4-coordinate geometry to two equivalent Cs1+, one As3+, and one Se1- atom. In the third Se1- site, Se1- is bonded in a 2-coordinate geometry to one As3+ and one O2- atom. The Se–O bond length is 2.05 Å. O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Cs1+ and two equivalent Se1- atoms.
DOI: 10.17188/1754549
title: Materials Data on ZrTi3As2 by Materials Project

description: ZrTi3As2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Zr is bonded in a 5-coordinate geometry to five As atoms. There are one shorter (2.72 Å) and four longer (2.74 Å) Zr–As bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted rectangular see-saw-like geometry to four As atoms. There are two shorter (2.67 Å) and two longer (2.71 Å) Ti–As bond lengths. In the second Ti site, Ti is bonded in a 5-coordinate geometry to five As atoms. There are four shorter (2.72 Å) and one longer (2.79 Å) Ti–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to one Zr and eight Ti atoms. In the second As site, As is bonded in a 9-coordinate geometry to four equivalent Zr and five Ti atoms.
DOI: 10.17188/1754551
title: Materials Data on GaFe2 by Materials Project

description: Fe2Ga crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Fe is bonded in a 8-coordinate geometry to six equivalent Fe and two equivalent Ga atoms. There are two shorter (2.43 Å) and four longer (2.60 Å) Fe–Fe bond lengths. Both Fe–Ga bond lengths are 2.52 Å. Ga is bonded in a 8-coordinate geometry to four equivalent Fe and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.60 Å.
DOI: 10.17188/1754552
title: Materials Data on K3AlCl6 by Materials Project

description: K3AlCl6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent KCl6 octahedra, and faces with four equivalent AlCl6 octahedra. All K–Cl bond lengths are 3.76 Å. In the second K1+ site, K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent AlCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 2.96 Å. Al3+ is bonded to six equivalent Cl1- atoms to form AlCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Cl bond lengths are 2.34 Å. Cl1- is bonded in a distorted linear geometry to five K1+ and one Al3+ atom.
DOI: 10.17188/1754553
title: Materials Data on CeCoGe2 by Materials Project

description: CeCoGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to four equivalent Co and ten Ge atoms. All Ce–Co bond lengths are 3.19 Å. There are a spread of Ce–Ge bond distances ranging from 3.12–3.31 Å. Co is bonded in a 5-coordinate geometry to four equivalent Ce and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.28–2.40 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Ce, one Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.55 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Co atoms.
DOI: 10.17188/1754554
title: Materials Data on Na2VAsCO7 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: 10.17188/1754555
title: Materials Data on CeGa2Cu3 by Materials Project

description: CeCu3Ga2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to ten Cu and eight equivalent Ga atoms. There are a spread of Ce–Cu bond distances ranging from 2.99–3.38 Å. All Ce–Ga bond lengths are 3.33 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Ce, four equivalent Cu, and four equivalent Ga atoms to form distorted CuCe4Ga4Cu4 cuboctahedra that share corners with eight equivalent CuCe4Ga4Cu4 cuboctahedra, corners with eight equivalent GaCe4Ga2Cu6 cuboctahedra, edges with two equivalent CuCe4Ga4Cu4 cuboctahedra, edges with eight equivalent GaCe4Ga2Cu6 cuboctahedra, faces with two equivalent CuCe4Ga4Cu4 cuboctahedra, and faces with eight equivalent GaCe4Ga2Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.55 Å. All Cu–Ga bond lengths are 2.59 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, two equivalent Cu, and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.60 Å. Ga is bonded to four equivalent Ce, six Cu, and two equivalent Ga atoms to form GaCe4Ga2Cu6 cuboctahedra that share corners with four equivalent CuCe4Ga4Cu4 cuboctahedra, corners with twelve equivalent GaCe4Ga2Cu6 cuboctahedra, edges with four equivalent CuCe4Ga4Cu4 cuboctahedra, edges with six equivalent GaCe4Ga2Cu6 cuboctahedra, faces with four equivalent CuCe4Ga4Cu4 cuboctahedra, and faces with six equivalent GaCe4Ga2Cu6 cuboctahedra. Both Ga–Ga bond lengths are 2.65 Å.
DOI: 10.17188/1754556
title: Materials Data on Er2Mo3H2Se2O17 by Materials Project

description: Er2Mo3H2Se2O17 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to eight O2- atoms to form distorted edge-sharing ErO8 hexagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.30–2.43 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.16–2.49 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 37–50°. There are a spread of Mo–O bond distances ranging from 1.76–2.27 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.37 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.76 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.75 Å) Se–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Er3+ and two equivalent H1+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+, one Mo6+, and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+, one Mo6+, and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Er3+ and two equivalent Mo6+ atoms.
DOI: 10.17188/1754557
title: Materials Data on Cs2NaPrF6 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: 10.17188/1754559
title: Materials Data on K(CoO2)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1754560
title: Materials Data on Ca2TlZn by Materials Project

description: Ca2ZnTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2ZnTl ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to one Zn and one Tl atom. The Ca–Zn bond length is 3.16 Å. The Ca–Tl bond length is 3.04 Å. Zn is bonded in a linear geometry to two equivalent Ca atoms. Tl is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1754561
title: Materials Data on Tl3Bi by Materials Project

description: Tl3Bi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Tl sites. In the first Tl site, Tl is bonded to twelve Tl atoms to form TlTl12 cuboctahedra that share corners with twelve equivalent BiTl6Bi6 cuboctahedra, corners with eighteen TlTl12 cuboctahedra, edges with eighteen TlTl12 cuboctahedra, faces with two equivalent BiTl6Bi6 cuboctahedra, and faces with six equivalent TlTl12 cuboctahedra. There are six shorter (3.54 Å) and six longer (3.57 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded to three equivalent Tl and three equivalent Bi atoms to form distorted TlTl3Bi3 cuboctahedra that share corners with six equivalent BiTl6Bi6 cuboctahedra, corners with eighteen TlTl12 cuboctahedra, edges with six equivalent BiTl6Bi6 cuboctahedra, edges with twelve TlTl12 cuboctahedra, and faces with two equivalent TlTl3Bi3 cuboctahedra. All Tl–Bi bond lengths are 3.54 Å. Bi is bonded to six equivalent Tl and six equivalent Bi atoms to form distorted BiTl6Bi6 cuboctahedra that share corners with six equivalent BiTl6Bi6 cuboctahedra, corners with twenty-four TlTl12 cuboctahedra, edges with six equivalent BiTl6Bi6 cuboctahedra, edges with twelve equivalent TlTl3Bi3 cuboctahedra, faces with two equivalent TlTl12 cuboctahedra, and faces with six equivalent BiTl6Bi6 cuboctahedra. All Bi–Bi bond lengths are 3.57 Å.
DOI: 10.17188/1754562
title: Materials Data on Sr4RhN4 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: 10.17188/1754563
title: Materials Data on Bi3SbPt2 by Materials Project

description: Pt2Bi3Sb crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to five Bi+2.33+ and one Sb3- atom to form PtBi5Sb octahedra that share corners with twelve PtBi5Sb octahedra, a cornercorner with one BiSbPt3 tetrahedra, and a cornercorner with one SbBiPt3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Pt–Bi bond distances ranging from 2.80–2.86 Å. The Pt–Sb bond length is 2.72 Å. In the second Pt2- site, Pt2- is bonded to four Bi+2.33+ and two equivalent Sb3- atoms to form PtBi4Sb2 octahedra that share corners with twelve PtBi5Sb octahedra, corners with two equivalent BiSbPt3 tetrahedra, and corners with two equivalent SbBiPt3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Pt–Bi bond distances ranging from 2.80–2.87 Å. There are one shorter (2.72 Å) and one longer (2.74 Å) Pt–Sb bond lengths. There are three inequivalent Bi+2.33+ sites. In the first Bi+2.33+ site, Bi+2.33+ is bonded in a trigonal planar geometry to three Pt2- atoms. In the second Bi+2.33+ site, Bi+2.33+ is bonded to three Pt2- and one Sb3- atom to form distorted BiSbPt3 tetrahedra that share corners with three PtBi5Sb octahedra, corners with two equivalent BiSbPt3 tetrahedra, and corners with five equivalent SbBiPt3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 80–82°. The Bi–Sb bond length is 2.97 Å. In the third Bi+2.33+ site, Bi+2.33+ is bonded in a trigonal planar geometry to three Pt2- atoms. Sb3- is bonded to three Pt2- and one Bi+2.33+ atom to form distorted SbBiPt3 trigonal pyramids that share corners with three PtBi5Sb octahedra, corners with five equivalent BiSbPt3 tetrahedra, and corners with two equivalent SbBiPt3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 78–81°.