cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269784
title: Materials Data on Sr2GeO4 by Materials Project

description: Sr2GeO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.00 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.98 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.84 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.87 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to three Sr2+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ge4+ atom.
DOI: 10.17188/1269785
title: Materials Data on K4Re2Cl10O by Materials Project

description: K4Re2OCl10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All K–Cl bond lengths are 3.24 Å. In the second K1+ site, K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with four equivalent KCl12 cuboctahedra, faces with four equivalent KCl12 cuboctahedra, and faces with four equivalent ReCl5O octahedra. There are eight shorter (3.55 Å) and four longer (3.59 Å) K–Cl bond lengths. Re4+ is bonded to one O2- and five Cl1- atoms to form ReCl5O octahedra that share a cornercorner with one ReCl5O octahedra and faces with four equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. The Re–O bond length is 1.86 Å. There are four shorter (2.41 Å) and one longer (2.42 Å) Re–Cl bond lengths. O2- is bonded in a linear geometry to two equivalent Re4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Re4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Re4+ atom.
DOI: 10.17188/1269786
title: Materials Data on As4S3 by Materials Project

description: As4S3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four tetraarsenic trisulfide molecules. there are three inequivalent As+1.50+ sites. In the first As+1.50+ site, As+1.50+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.26 Å) and one longer (2.27 Å) As–S bond lengths. In the second As+1.50+ site, As+1.50+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.23 Å. In the third As+1.50+ site, As+1.50+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.23 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two As+1.50+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two As+1.50+ atoms.
DOI: 10.17188/1269787
title: Materials Data on Bi4Te2Br2O9 by Materials Project

description: Bi4Te2O9Br2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Bi2O2Br sheet oriented in the (0, 0, 1) direction and one Te2O5 sheet oriented in the (0, 0, 1) direction. In the Bi2O2Br sheet, there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.35 Å. All Bi–Br bond lengths are 3.30 Å. In the second Bi3+ site, Bi3+ is bonded in a 10-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.36 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.34 Å. All Bi–Br bond lengths are 3.23 Å. O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. Br1- is bonded in a 12-coordinate geometry to four Bi3+ atoms. In the Te2O5 sheet, there are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a square pyramidal geometry to five O2- atoms. There are one shorter (1.91 Å) and four longer (2.10 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Te–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Te4+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom.
DOI: 10.17188/1269788
title: Materials Data on Cs2CrF6 by Materials Project

description: Cs2CrF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with four equivalent CrF6 octahedra. All Cs–F bond lengths are 3.27 Å. Cr4+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share faces with eight equivalent CsF12 cuboctahedra. All Cr–F bond lengths are 1.87 Å. F1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Cr4+ atom.
DOI: 10.17188/1269789
title: Materials Data on Na3Li3Co2F12 (SG:230) 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: 10.17188/1269790
title: Materials Data on Li3Zn2SbO6 by Materials Project

description: Li3Zn2SbO6 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent ZnO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent ZnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Li–O bond distances ranging from 2.18–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent ZnO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent ZnO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are four shorter (2.15 Å) and two longer (2.33 Å) Li–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent ZnO6 octahedra, edges with three equivalent SbO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Zn–O bond distances ranging from 2.14–2.18 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (2.02 Å) and four longer (2.03 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Zn2+, and one Sb5+ atom to form a mixture of edge and corner-sharing OLi3Zn2Sb octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Zn2+, and one Sb5+ atom to form a mixture of edge and corner-sharing OLi3Zn2Sb octahedra. The corner-sharing octahedra tilt angles range from 0–5°.
DOI: 10.17188/1269791
title: Materials Data on Sr2B5ClO9 by Materials Project

description: Sr2B5O9Cl crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to seven O2- and two Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.95 Å. There are one shorter (3.00 Å) and one longer (3.06 Å) Sr–Cl bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to seven O2- and two Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.14 Å. There are one shorter (2.98 Å) and one longer (3.10 Å) Sr–Cl bond lengths. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. 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 1.36–1.39 Å. In the third 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 1.46–1.52 Å. In the fourth 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 1.47–1.50 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 1.46–1.49 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sr2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four Sr2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Sr2+ atoms.
DOI: 10.17188/1269792
title: Materials Data on FeS4N4Cl3 (SG:14) 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: 10.17188/1269794
title: Materials Data on Zn3BPO7 by Materials Project

description: Zn3BPO7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with two equivalent ZnO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.01–2.18 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.55 Å. In the third Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 square pyramids that share corners with three PO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and a faceface with one ZnO5 square pyramid. There are a spread of Zn–O bond distances ranging from 2.06–2.14 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO5 square pyramids and corners with two equivalent ZnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZnO5 square pyramids and corners with two equivalent ZnO5 trigonal bipyramids. All P–O bond lengths are 1.56 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Zn2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Zn2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one P5+ atom.
DOI: 10.17188/1269795
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fourth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.
DOI: 10.17188/1269796
title: Materials Data on Ca2As3Pb3ClO12 by Materials Project

description: Pb3Ca2(AsO4)3Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.93 Å. Pb2+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.43–2.63 Å. Both Pb–Cl bond lengths are 3.16 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, two equivalent Pb2+, and one As5+ atom. In the second O2- site, O2- is bonded to two equivalent Ca2+, one Pb2+, and one As5+ atom to form distorted OCa2AsPb tetrahedra that share corners with two equivalent ClPb6 octahedra and edges with two equivalent OCa2AsPb tetrahedra. The corner-sharing octahedral tilt angles are 40°. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one As5+ atom. Cl1- is bonded to six equivalent Pb2+ atoms to form distorted ClPb6 octahedra that share corners with six equivalent OCa2AsPb tetrahedra and faces with two equivalent ClPb6 octahedra.
DOI: 10.17188/1269797
title: Materials Data on Bi(BO2)3 by Materials Project

description: BiB3O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three 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 1.45–1.55 Å. In the second 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 1.46–1.54 Å. In the third 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 1.44–1.52 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two B3+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms.
DOI: 10.17188/1269799
title: Materials Data on Tm2Te4O11 by Materials Project

description: Tm2Te4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.22–2.54 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.55 Å. In the second Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.30 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tm3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tm3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tm3+ and one Te4+ atom.
DOI: 10.17188/1269801
title: Materials Data on Cs2Al2Sb2O7 by Materials Project

description: Cs2Al2Sb2O7 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are six shorter (3.16 Å) and three longer (3.48 Å) Cs–O bond lengths. Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.80 Å) Al–O bond length. Sb3+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sb–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Cs1+, one Al3+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1269802
title: Materials Data on AsPCl3OF5 by Materials Project

description: AsPOCl3F5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsPOCl3F5 clusters. As5+ is bonded to one O2- and five F1- atoms to form AsOF5 octahedra that share a cornercorner with one PCl3O tetrahedra. The As–O bond length is 1.98 Å. There are a spread of As–F bond distances ranging from 1.75–1.77 Å. P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one AsOF5 octahedra. The corner-sharing octahedral tilt angles are 45°. The P–O bond length is 1.52 Å. All P–Cl bond lengths are 1.97 Å. O2- is bonded in a 2-coordinate geometry to one As5+ and one P5+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a 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 single-bond geometry to one As5+ atom.