cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1709478
title: Materials Data on Sr2PrNbO6 by Materials Project

description: Sr2PrNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent PrO6 octahedra, and faces with four equivalent NbO6 octahedra. All Sr–O bond lengths are 3.06 Å. Pr3+ is bonded to six equivalent O2- atoms to form PrO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–O bond lengths are 2.32 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent PrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.01 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Pr3+, and one Nb5+ atom.
DOI: 10.17188/1709480
title: Materials Data on AsPHBr3OF6 by Materials Project

description: AsPHOBr3F6 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four AsPHOBr3F6 clusters. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.84 Å. P5+ is bonded in a tetrahedral geometry to one O2- and three Br1- atoms. The P–O bond length is 1.55 Å. All P–Br bond lengths are 2.15 Å. H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.55 Å. O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one P5+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one P5+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one As5+ and one H1+ atom.
DOI: 10.17188/1709481
title: Materials Data on Li4CrFe3O8 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: 10.17188/1709482
title: Materials Data on MgInHg2 by Materials Project

description: MgHg2In crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgHg2In ribbons oriented in the (0, 1, 0) direction. Mg is bonded in a linear geometry to two equivalent Hg atoms. Both Mg–Hg bond lengths are 3.10 Å. Hg is bonded in a linear geometry to one Mg and one In atom. The Hg–In bond length is 3.22 Å. In is bonded in a linear geometry to two equivalent Hg atoms.
DOI: 10.17188/1709483
title: Materials Data on Eu(InS2)2 by Materials Project

description: Eu(InS2)2 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.10 Å) and four longer (3.18 Å) Eu–S bond lengths. In3+ is bonded to four S2- atoms to form edge-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.48–2.56 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Eu2+ and two equivalent In3+ atoms. In the second S2- site, S2- is bonded to two equivalent Eu2+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing SEu2In2 trigonal pyramids.
DOI: 10.17188/1709484
title: Materials Data on Sr2Al by Materials Project

description: Sr2Al crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 4-coordinate geometry to four equivalent Al atoms. There are a spread of Sr–Al bond distances ranging from 3.40–3.72 Å. In the second Sr site, Sr is bonded in a distorted see-saw-like geometry to four equivalent Al atoms. There are a spread of Sr–Al bond distances ranging from 3.41–3.51 Å. Al is bonded in a 8-coordinate geometry to eight Sr atoms.
DOI: 10.17188/1709485
title: Materials Data on Ce10Se14O by Materials Project

description: Ce10Se14O crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.96–3.53 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.97–3.17 Å. In the third Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to six Se2- and one O2- atom. There are a spread of Ce–Se bond distances ranging from 2.90–3.24 Å. The Ce–O bond length is 2.45 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ce3+ atoms. In the second Se2- site, Se2- is bonded to six Ce3+ atoms to form SeCe6 octahedra that share corners with two equivalent SeCe6 octahedra, corners with two equivalent OCe4 tetrahedra, corners with six equivalent SeCe5 trigonal bipyramids, and faces with two equivalent SeCe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the fourth Se2- site, Se2- is bonded to five Ce3+ atoms to form distorted SeCe5 trigonal bipyramids that share corners with three equivalent SeCe6 octahedra, corners with two equivalent OCe4 tetrahedra, a cornercorner with one SeCe5 trigonal bipyramid, edges with two equivalent SeCe5 trigonal bipyramids, and a faceface with one SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. O2- is bonded to four equivalent Ce3+ atoms to form OCe4 tetrahedra that share corners with four equivalent SeCe6 octahedra and corners with eight equivalent SeCe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°.
DOI: 10.17188/1709486
title: Materials Data on CsK2GaF6 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: 10.17188/1709488
title: Materials Data on Sc by Materials Project

description: Sc is Copper structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Sc atoms to form a mixture of edge, face, and corner-sharing ScSc12 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.20–3.30 Å.
DOI: 10.17188/1709490
title: Materials Data on Li2Fe3CuO8 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: 10.17188/1709491
title: Materials Data on Pr2S2F by Materials Project

description: Pr2S2F is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Pr2S2F cluster. Pr is bonded in a linear geometry to one S and one F atom. The Pr–S bond length is 2.39 Å. The Pr–F bond length is 2.48 Å. S is bonded in a single-bond geometry to one Pr atom. F is bonded in a linear geometry to two equivalent Pr atoms.
DOI: 10.17188/1709493
title: Materials Data on ZrBRh3 by Materials Project

description: ZrRh3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one boron molecule and one Rh3Zr framework. In the Rh3Zr framework, Zr is bonded to six equivalent Rh atoms to form corner-sharing ZrRh6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–Rh bond lengths are 2.38 Å. Rh is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1709494
title: Materials Data on Cu3(P3O16)2 by Materials Project

description: Cu3(P3O16)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Cu3(P3O16)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.89–2.40 Å. In the second Cu site, Cu is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.78–2.65 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.47–1.65 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Cu and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Cu and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Cu and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one P and one O atom. The O–O bond length is 1.43 Å. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one Cu atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.37 Å) O–O bond length. In the twelfth O site, O is bonded in a distorted water-like geometry to one Cu and one O atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one O atom. In the fifteenth O site, O is bonded in a single-bond geometry to one O atom. In the sixteenth O site, O is bonded in a water-like geometry to one Cu and one O atom.
DOI: 10.17188/1709495
title: Materials Data on Na3CoF6 by Materials Project

description: Na3CoF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.31–2.96 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent CoF6 octahedra. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of Na–F bond distances ranging from 2.26–2.34 Å. Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 34–41°. There is two shorter (1.90 Å) and four longer (1.96 Å) Co–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to four Na1+ and one Co3+ atom. In the second F1- site, F1- is bonded to three Na1+ and one Co3+ atom to form distorted corner-sharing FNa3Co tetrahedra. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four Na1+ and one Co3+ atom.
DOI: 10.17188/1709496
title: Materials Data on LiAl(SiO3)2 by Materials Project

description: LiAlSi2O6 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Li–O bond lengths are 1.99 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1709497
title: Materials Data on CaYO3 by Materials Project

description: CaYO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to twelve equivalent O atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent YO6 octahedra. All Ca–O bond lengths are 3.07 Å. Y is bonded to six equivalent O atoms to form YO6 octahedra that share corners with six equivalent YO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–O bond lengths are 2.17 Å. O is bonded in a linear geometry to four equivalent Ca and two equivalent Y atoms.
DOI: 10.17188/1709498
title: Materials Data on Th3V by Materials Project

description: Th3V is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to eight equivalent Th and four equivalent V atoms to form distorted ThTh8V4 cuboctahedra that share corners with four equivalent VTh12 cuboctahedra, corners with fourteen equivalent ThTh8V4 cuboctahedra, edges with six equivalent VTh12 cuboctahedra, edges with twelve equivalent ThTh8V4 cuboctahedra, faces with four equivalent VTh12 cuboctahedra, and faces with sixteen equivalent ThTh8V4 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.23–3.66 Å. There are two shorter (3.32 Å) and two longer (3.44 Å) Th–V bond lengths. V is bonded to twelve equivalent Th atoms to form VTh12 cuboctahedra that share corners with six equivalent VTh12 cuboctahedra, corners with twelve equivalent ThTh8V4 cuboctahedra, edges with eighteen equivalent ThTh8V4 cuboctahedra, faces with eight equivalent VTh12 cuboctahedra, and faces with twelve equivalent ThTh8V4 cuboctahedra.
DOI: 10.17188/1709500
title: Materials Data on Cs4FeO4 by Materials Project

description: Cs4FeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs sites. In the first Cs site, Cs is bonded to five O atoms to form distorted CsO5 square pyramids that share corners with three equivalent FeO4 tetrahedra, an edgeedge with one CsO5 square pyramid, and an edgeedge with one FeO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 2.95–3.17 Å. In the second Cs site, Cs is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.50 Å. In the third Cs site, Cs is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Cs–O bond distances ranging from 2.92–3.14 Å. In the fourth Cs site, Cs is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cs–O bond distances ranging from 2.90–3.37 Å. Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three equivalent CsO5 square pyramids and an edgeedge with one CsO5 square pyramid. There are a spread of Fe–O bond distances ranging from 1.82–1.86 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four Cs and one Fe atom. In the second O site, O is bonded in a 1-coordinate geometry to five Cs and one Fe atom. In the third O site, O is bonded in a distorted single-bond geometry to five Cs and one Fe atom. In the fourth O site, O is bonded in a 1-coordinate geometry to five Cs and one Fe atom.
DOI: 10.17188/1709501
title: Materials Data on Sr10IrN8 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: 10.17188/1709502
title: Materials Data on Ce2SbTe by Materials Project

description: Ce2SbTe is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Sb and four equivalent Te atoms to form a mixture of edge and corner-sharing CeSb2Te4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ce–Sb bond lengths are 3.18 Å. All Ce–Te bond lengths are 3.18 Å. In the second Ce site, Ce is bonded to four equivalent Sb and two equivalent Te atoms to form CeSb4Te2 octahedra that share corners with six equivalent CeSb4Te2 octahedra and edges with twelve CeSb2Te4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Sb bond lengths are 3.18 Å. Both Ce–Te bond lengths are 3.18 Å. Sb is bonded to six Ce atoms to form SbCe6 octahedra that share corners with six equivalent SbCe6 octahedra, edges with four equivalent SbCe6 octahedra, and edges with eight equivalent TeCe6 octahedra. The corner-sharing octahedral tilt angles are 0°. Te is bonded to six Ce atoms to form TeCe6 octahedra that share corners with six equivalent TeCe6 octahedra, edges with four equivalent TeCe6 octahedra, and edges with eight equivalent SbCe6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1709504
title: Materials Data on Pm3Nd by Materials Project

description: Pm3Nd is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pm sites. In the first Pm site, Pm is bonded to eight Pm and four equivalent Nd atoms to form PmPm8Nd4 cuboctahedra that share corners with twelve equivalent PmPm8Nd4 cuboctahedra, edges with eight equivalent NdPm12 cuboctahedra, edges with sixteen PmPm8Nd4 cuboctahedra, faces with four equivalent NdPm12 cuboctahedra, and faces with fourteen PmPm8Nd4 cuboctahedra. There are four shorter (3.66 Å) and four longer (3.67 Å) Pm–Pm bond lengths. All Pm–Nd bond lengths are 3.67 Å. In the second Pm site, Pm is bonded to eight equivalent Pm and four equivalent Nd atoms to form PmPm8Nd4 cuboctahedra that share corners with four equivalent PmPm8Nd4 cuboctahedra, corners with eight equivalent NdPm12 cuboctahedra, edges with twenty-four PmPm8Nd4 cuboctahedra, faces with six equivalent NdPm12 cuboctahedra, and faces with twelve PmPm8Nd4 cuboctahedra. All Pm–Nd bond lengths are 3.66 Å. Nd is bonded to twelve Pm atoms to form NdPm12 cuboctahedra that share corners with four equivalent NdPm12 cuboctahedra, corners with eight equivalent PmPm8Nd4 cuboctahedra, edges with eight equivalent NdPm12 cuboctahedra, edges with sixteen equivalent PmPm8Nd4 cuboctahedra, faces with four equivalent NdPm12 cuboctahedra, and faces with fourteen PmPm8Nd4 cuboctahedra.
DOI: 10.17188/1709505
title: Materials Data on SiP2H18(C3Cl2)2 by Materials Project

description: (P(CH3)3)2SiCl4 is Cyanogen Chloride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two tetrachlorosilane molecules and four trimethylphosphine molecules.
DOI: 10.17188/1709506
title: Materials Data on RbP2WO8 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: 10.17188/1709507
title: Materials Data on Ba(ZnN)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: 10.17188/1709508
title: Materials Data on V2OF5 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: 10.17188/1709509
title: Materials Data on MnNiSnPd by Materials Project

description: MnPdNiSn is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to four equivalent Pd, four equivalent Ni, and six equivalent Sn atoms. All Mn–Pd bond lengths are 2.71 Å. All Mn–Ni bond lengths are 2.71 Å. All Mn–Sn bond lengths are 3.13 Å. Pd is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.71 Å. Ni is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.71 Å. Sn is bonded in a 8-coordinate geometry to six equivalent Mn, four equivalent Pd, and four equivalent Ni atoms.
DOI: 10.17188/1709510
title: Materials Data on VPbSeO5F by Materials Project

description: VPbSeO5F crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. V5+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of V–O bond distances ranging from 1.65–2.30 Å. The V–F bond length is 2.04 Å. Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.89 Å. There are one shorter (2.56 Å) and one longer (2.61 Å) Pb–F bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.78 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Pb2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Pb2+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent V5+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb2+ atom. F1- is bonded in a 1-coordinate geometry to one V5+ and two equivalent Pb2+ atoms.