cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1751080
title: Materials Data on AsC3S3NF11 by Materials Project

description: CAsNS3F6CF2CF3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four difluoromethane molecules; four fluoroform molecules; and one CAsNS3F6 sheet oriented in the (0, 0, 1) direction. In the CAsNS3F6 sheet, C4+ is bonded in a distorted bent 120 degrees geometry to one N3+ and one S2- atom. The C–N bond length is 1.29 Å. The C–S bond length is 1.76 Å. As2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.81 Å. N3+ is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.59 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one C4+ and one S2- atom. The S–S bond length is 2.03 Å. In the second S2- site, S2- is bonded in a 7-coordinate geometry to two S2- and five F1- atoms. The S–S bond length is 2.12 Å. There are a spread of S–F bond distances ranging from 3.00–3.52 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ and one S2- atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As2+ and one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As2+ and one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As2+ and one S2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As2+ and two equivalent S2- atoms.
DOI: 10.17188/1751081
title: Materials Data on Li4Cr3(CoO4)3 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: 10.17188/1751082
title: Materials Data on Li2V4O5F8 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: 10.17188/1751083
title: Materials Data on Pr2Al3Ge by Materials Project

description: Pr2Al3Ge is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to ten Al and two equivalent Ge atoms to form a mixture of face and edge-sharing PrAl10Ge2 cuboctahedra. There are four shorter (3.32 Å) and six longer (3.33 Å) Pr–Al bond lengths. Both Pr–Ge bond lengths are 3.32 Å. In the second Pr site, Pr is bonded to eight Al and four equivalent Ge atoms to form a mixture of face and edge-sharing PrAl8Ge4 cuboctahedra. There are two shorter (3.31 Å) and six longer (3.32 Å) Pr–Al bond lengths. All Pr–Ge bond lengths are 3.31 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to six Pr and three Al atoms. All Al–Al bond lengths are 2.52 Å. In the second Al site, Al is bonded in a distorted bent 120 degrees geometry to six Pr, one Al, and two equivalent Ge atoms. Both Al–Ge bond lengths are 2.52 Å. In the third Al site, Al is bonded in a distorted single-bond geometry to six Pr, two equivalent Al, and one Ge atom. The Al–Ge bond length is 2.50 Å. Ge is bonded in a distorted trigonal planar geometry to six Pr and three Al atoms.
DOI: 10.17188/1751084
title: Materials Data on Cd3Se by Materials Project

description: (Cd)2CdSe is alpha Niobium phosphide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Cd sheets oriented in the (0, 0, 1) direction and two CdSe sheets oriented in the (0, 0, 1) direction. In each Cd sheet, Cd is bonded in a square co-planar geometry to four equivalent Cd atoms. All Cd–Cd bond lengths are 2.89 Å. In each CdSe sheet, Cd is bonded in a square co-planar geometry to four equivalent Se atoms. All Cd–Se bond lengths are 2.89 Å. Se is bonded in a square co-planar geometry to four equivalent Cd atoms.
DOI: 10.17188/1751085
title: Materials Data on La(SeO3)2 by Materials Project

description: La(SeO3)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of two La(SeO3)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent La2+ sites. In the first La2+ site, La2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.80 Å. In the second La2+ site, La2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.85 Å. There are four inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.78 Å. In the second Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. In the third Se5+ site, Se5+ 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. In the fourth Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.74 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three La2+ and one Se5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one La2+ and one Se5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two La2+ and one Se5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La2+ and one Se5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two La2+ and one Se5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La2+ and one Se5+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one La2+ and one Se5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La2+ and one Se5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two La2+ and one Se5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Se5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two La2+ and one Se5+ atom.
DOI: 10.17188/1751086
title: Materials Data on ScZnMo3O8 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: 10.17188/1751087
title: Materials Data on KH3(SeO4)2 by Materials Project

description: KH3(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.18 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.40 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.77 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.62–1.75 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one H1+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one H1+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Se6+ atom.
DOI: 10.17188/1751088
title: Materials Data on Ba2SrNp by Materials Project

description: Ba2SrNp is Heusler structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Np atoms. There are a spread of Ba–Sr bond distances ranging from 3.83–3.90 Å. There are a spread of Ba–Np bond distances ranging from 3.81–3.90 Å. Sr is bonded in a distorted body-centered cubic geometry to eight equivalent Ba atoms. Np is bonded in a distorted body-centered cubic geometry to eight equivalent Ba atoms.
DOI: 10.17188/1751089
title: Materials Data on Ti3Fe(CuS4)2 by Materials Project

description: Cu2FeTi3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent TiS6 octahedra. There are two shorter (2.42 Å) and four longer (2.44 Å) Ti–S bond lengths. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent TiS6 octahedra. All Fe–S bond lengths are 2.34 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent FeS6 octahedra and corners with nine equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are one shorter (2.23 Å) and three longer (2.24 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Ti4+, one Fe2+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti4+ and one Cu1+ atom.
DOI: 10.17188/1751090
title: Materials Data on Co2S3(NO6)2 by Materials Project

description: Co2(SO4)3N2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of eight ammonia molecules and one Co2(SO4)3 framework. In the Co2(SO4)3 framework, there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.03 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Co–O bond lengths are 2.04 Å. S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 13–47°. There is one shorter (1.46 Å) and three longer (1.49 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one S+3.33+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Co2+ and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one S+3.33+ atom.
DOI: 10.17188/1751091
title: Materials Data on Li2Fe2(CO3)3 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: 10.17188/1751093
title: Materials Data on Sr3Er2(GeO4)3 by Materials Project

description: Sr3Er2(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Sr2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.57 Å) and four longer (2.73 Å) Sr–O bond lengths. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Er–O bond lengths are 2.24 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent ErO6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ge–O bond lengths are 1.80 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Er3+, and one Ge4+ atom.
DOI: 10.17188/1751095
title: Materials Data on ZnS 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: 10.17188/1751096
title: Materials Data on Eu4B4O11F2 by Materials Project

description: Eu4B4O11F2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Eu–O bond distances ranging from 2.41–2.84 Å. The Eu–F bond length is 2.48 Å. In the second Eu3+ site, Eu3+ is bonded in a 9-coordinate geometry to six O2- and three equivalent F1- atoms. There are a spread of Eu–O bond distances ranging from 2.38–2.52 Å. There are a spread of Eu–F bond distances ranging from 2.53–2.83 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.54 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Eu3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Eu3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Eu3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu3+ and two equivalent B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Eu3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Eu3+ and one B3+ atom. F1- is bonded in a 4-coordinate geometry to four Eu3+ atoms.
DOI: 10.17188/1751097
title: Materials Data on LiFeSi3O8 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: 10.17188/1751098
title: Materials Data on LaZnCuP2 by Materials Project

description: LaCuZnP2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. La3+ is bonded to six P3- atoms to form LaP6 octahedra that share corners with six equivalent CuP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent LaP6 octahedra, edges with three equivalent CuP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are three shorter (2.91 Å) and three longer (3.04 Å) La–P bond lengths. Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with six equivalent LaP6 octahedra, corners with six equivalent CuP4 tetrahedra, edges with three equivalent LaP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–51°. There are three shorter (2.44 Å) and one longer (2.50 Å) Cu–P bond lengths. Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent LaP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent LaP6 octahedra, and edges with three equivalent CuP4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–54°. There are one shorter (2.42 Å) and three longer (2.47 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent La3+, one Cu1+, and three equivalent Zn2+ atoms to form distorted PLa3Zn3Cu pentagonal bipyramids that share corners with three equivalent PLa3ZnCu3 pentagonal bipyramids and edges with twelve PLa3Zn3Cu pentagonal bipyramids. In the second P3- site, P3- is bonded to three equivalent La3+, three equivalent Cu1+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing PLa3ZnCu3 pentagonal bipyramids.
DOI: 10.17188/1751099
title: Materials Data on ScCoGe by Materials Project

description: ScCoGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc is bonded in a 9-coordinate geometry to four equivalent Co and five equivalent Ge atoms. There are a spread of Sc–Co bond distances ranging from 2.73–2.87 Å. There are a spread of Sc–Ge bond distances ranging from 2.81–2.88 Å. Co is bonded in a 12-coordinate geometry to four equivalent Sc and four equivalent Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.39–2.47 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Sc and four equivalent Co atoms.
DOI: 10.17188/1751100
title: Materials Data on Ta3Zn2Bi3O14 by Materials Project

description: Ta3Zn2Bi3O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–57°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ta–O bond length. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six equivalent O2- atoms to form distorted ZnO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Zn–O bond lengths are 2.17 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Zn–O bond lengths are 1.89 Å. Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.42–2.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Zn2+ and three equivalent Bi3+ atoms to form distorted corner-sharing OZnBi3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+, one Zn2+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ and one Bi3+ atom.
DOI: 10.17188/1751102
title: Materials Data on B6Pb3O11F2 by Materials Project

description: Pb3B6O11F2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded to three O2- and one F1- atom to form corner-sharing BO3F tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.49 Å. The B–F bond length is 1.46 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to one O2- atom. The Pb–O bond length is 2.14 Å. In the second Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to eight O2- and one F1- atom. There are a spread of Pb–O bond distances ranging from 2.36–3.23 Å. The Pb–F bond length is 3.06 Å. In the third Pb2+ site, 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 2.68–3.09 Å. Both Pb–F bond lengths are 2.39 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two equivalent Pb2+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb2+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ and one Pb2+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Pb2+ atoms.