cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1280704
title: Materials Data on Rb5HfFe(MoO4)6 by Materials Project

description: Rb5FeHf(MoO4)6 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.48 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.38 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (3.08 Å) and three longer (3.28 Å) Rb–O bond lengths. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.09 Å) Hf–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra and a cornercorner with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra and a cornercorner with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There is three shorter (1.95 Å) and three longer (1.96 Å) Fe–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Hf4+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo6+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mo6+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom.
DOI: 10.17188/1280705
title: Materials Data on Rb2Cr3O10 by Materials Project

description: Rb2Cr3O10 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.43 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.38 Å. There are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.74 Å) Cr–O bond length. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.83 Å) Cr–O bond length. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.83 Å) Cr–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Cr6+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Cr6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one Cr6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Cr6+ atoms.
DOI: 10.17188/1280706
title: Materials Data on La21Fe8Bi7C12 by Materials Project

description: La21Fe8C12Bi7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a distorted L-shaped geometry to two equivalent C and three Bi atoms. Both La–C bond lengths are 2.57 Å. There are two shorter (3.45 Å) and one longer (3.99 Å) La–Bi bond lengths. In the second La site, La is bonded in a 6-coordinate geometry to three equivalent C and three equivalent Bi atoms. All La–C bond lengths are 2.67 Å. All La–Bi bond lengths are 3.42 Å. In the third La site, La is bonded in an octahedral geometry to six equivalent Bi atoms. All La–Bi bond lengths are 3.45 Å. Fe is bonded in a trigonal planar geometry to three equivalent C atoms. All Fe–C bond lengths are 1.91 Å. C is bonded to four La and two equivalent Fe atoms to form distorted CLa4Fe2 octahedra that share corners with two equivalent BiLa12 cuboctahedra and edges with five equivalent CLa4Fe2 octahedra. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine La atoms. In the second Bi site, Bi is bonded to twelve equivalent La atoms to form BiLa12 cuboctahedra that share corners with twenty-four equivalent CLa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 44°.
DOI: 10.17188/1280707
title: Materials Data on KICl4 by Materials Project

description: KICl4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of K–Cl bond distances ranging from 3.13–3.66 Å. I is bonded in a rectangular see-saw-like geometry to four Cl atoms. There are a spread of I–Cl bond distances ranging from 2.48–2.64 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to one K and one I atom. In the second Cl site, Cl is bonded in a distorted T-shaped geometry to two equivalent K and one I atom. In the third Cl site, Cl is bonded in a water-like geometry to one K and one I atom. In the fourth Cl site, Cl is bonded to three equivalent K and one I atom to form a mixture of corner and edge-sharing ClK3I trigonal pyramids.
DOI: 10.17188/1280708
title: Materials Data on Sb2Pb2O7 by Materials Project

description: Pb2Sb2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pb2+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Pb–O bond lengths are 2.50 Å. Sb5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.17 Å) and two longer (2.33 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pb2+ and two equivalent Sb5+ atoms to form a mixture of distorted corner and edge-sharing OSb2Pb2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Sb5+ atoms to form a mixture of corner and edge-sharing OSb4 tetrahedra.
DOI: 10.17188/1280709
title: Materials Data on V2Pb4O9 by Materials Project

description: V2Pb4O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.74 Å) and three longer (1.75 Å) V–O bond length. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.76 Å. In the third V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. There are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.71 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.87 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.38 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.94 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.91 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.79 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two equivalent Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded to four Pb2+ atoms to form edge-sharing OPb4 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb2+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms.
DOI: 10.17188/1280710
title: Materials Data on CeP5O14 by Materials Project

description: CeP5O14 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.46–2.58 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.64 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is one shorter (1.47 Å) and three longer (1.58 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.64 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.63 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one P5+ atom. 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 bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1280711
title: Materials Data on Ba3MgNb2O9 by Materials Project

description: Ba3MgNb2O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent MgO6 octahedra, and faces with six equivalent NbO6 octahedra. There are six shorter (2.92 Å) and six longer (2.93 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent MgO6 octahedra, and faces with five equivalent NbO6 octahedra. There are nine shorter (2.93 Å) and three longer (2.96 Å) Ba–O bond lengths. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Mg–O bond lengths are 2.14 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent NbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (1.96 Å) and three longer (2.13 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mg2+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1280712
title: Materials Data on Cs2NpBr6 by Materials Project

description: Cs2NpBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with four equivalent NpBr6 octahedra. All Cs–Br bond lengths are 4.01 Å. Np4+ is bonded to six equivalent Br1- atoms to form NpBr6 octahedra that share faces with eight equivalent CsBr12 cuboctahedra. All Np–Br bond lengths are 2.77 Å. Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Np4+ atom.
DOI: 10.17188/1280713
title: Materials Data on Fe2Cu2Ge4O13 by Materials Project

description: Cu2Fe2Ge4O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six GeO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.03 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form distorted GeO4 tetrahedra that share corners with six equivalent FeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. There is one shorter (1.76 Å) and three longer (1.78 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ge–O bond distances ranging from 1.72–1.80 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent FeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Cu2+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu2+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Cu2+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms.
DOI: 10.17188/1280714
title: Materials Data on KNaMn(Si2O5)2 (SG: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: 10.17188/1280716
title: Materials Data on CaTi4(CuO4)3 by Materials Project

description: CaCu3Ti4O12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CuO12 cuboctahedra, faces with six equivalent CuO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Ca–O bond lengths are 2.70 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six equivalent CuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Ti–O bond lengths are 1.93 Å. Cu2+ is bonded to twelve equivalent O2- atoms to form CuO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent CuO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent CuO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are eight shorter (2.73 Å) and four longer (2.77 Å) Cu–O bond lengths. O2- is bonded in a distorted linear geometry to one Ca2+, two equivalent Ti4+, and three equivalent Cu2+ atoms.
DOI: 10.17188/1280717
title: Materials Data on Ba3Li2V2Cl4O7 (SG:12) 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: 10.17188/1280718
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of seven CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.05 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1280719
title: Materials Data on NaZr2(PO4)3 by Materials Project

description: NaZr2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.58 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.13 Å) Zr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–37°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.
DOI: 10.17188/1280720
title: Materials Data on Sb2Pb2O7 by Materials Project

description: Pb2Sb2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–3.22 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted linear geometry to two O2- atoms. Both Pb–O bond lengths are 1.72 Å. In the third Pb2+ site, Pb2+ is bonded in a linear geometry to two O2- atoms. Both Pb–O bond lengths are 1.66 Å. In the fourth Pb2+ site, Pb2+ is bonded in a distorted linear geometry to two O2- atoms. Both Pb–O bond lengths are 2.05 Å. There are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a distorted linear geometry to four O2- atoms. There is two shorter (1.43 Å) and two longer (2.49 Å) Sb–O bond length. In the second Sb5+ site, Sb5+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.58 Å) and two longer (2.01 Å) Sb–O bond length. In the third Sb5+ site, Sb5+ is bonded in a distorted linear geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 1.72–2.54 Å. In the fourth Sb5+ site, Sb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.22 Å) and two longer (2.54 Å) Sb–O bond lengths. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pb2+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pb2+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Pb2+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pb2+ and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and two Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Pb2+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pb2+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and two Sb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb2+ and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb2+ and one Sb5+ atom.