cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1271965
title: Materials Data on ZnBi6P2(O7F)2 by Materials Project

description: ZnBi6P2(O7F)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with four equivalent PO3F tetrahedra. There are a spread of Zn–O bond distances ranging from 1.89–2.44 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.71 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–3.12 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.89 Å. P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There is two shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. The P–F bond length is 1.62 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+, two Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Zn2+, two Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. F1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1271966
title: Materials Data on Ba2TiOF6 by Materials Project

description: Ba2TiOF6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–3.07 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to two equivalent O2- and nine F1- atoms. There are one shorter (2.96 Å) and one longer (3.29 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.63–3.09 Å. Ti4+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing TiO2F4 octahedra. The corner-sharing octahedral tilt angles are 36°. There is one shorter (1.74 Å) and one longer (2.11 Å) Ti–O bond length. There are a spread of Ti–F bond distances ranging from 1.92–1.99 Å. O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ti4+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ atoms to form distorted edge-sharing FBa4 trigonal pyramids. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Ti4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Ti4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Ti4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Ti4+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.
DOI: 10.17188/1271967
title: Materials Data on LiPr2C2N4F3 by Materials Project

description: LiPr2C2N4F3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are two shorter (1.98 Å) and one longer (2.02 Å) Li–F bond lengths. Pr3+ is bonded in a 9-coordinate geometry to five N3- and four F1- atoms. There are a spread of Pr–N bond distances ranging from 2.58–2.67 Å. There are a spread of Pr–F bond distances ranging from 2.38–2.59 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Pr3+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one C4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Pr3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and three equivalent Pr3+ atoms.
DOI: 10.17188/1271968
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four 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. There are four 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. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.
DOI: 10.17188/1271969
title: Materials Data on Na3NbOF6 by Materials Project

description: Na3NbOF6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to one O2- and six F1- atoms to form distorted NaOF6 pentagonal bipyramids that share corners with five equivalent NbOF6 pentagonal bipyramids and an edgeedge with one NbOF6 pentagonal bipyramid. The Na–O bond length is 2.39 Å. There are a spread of Na–F bond distances ranging from 2.26–2.69 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Na–O bond length is 2.70 Å. There are a spread of Na–F bond distances ranging from 2.29–2.54 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Na–O bond length is 2.60 Å. There are a spread of Na–F bond distances ranging from 2.31–2.63 Å. Nb5+ is bonded to one O2- and six F1- atoms to form NbOF6 pentagonal bipyramids that share corners with five equivalent NaOF6 pentagonal bipyramids and an edgeedge with one NaOF6 pentagonal bipyramid. The Nb–O bond length is 1.78 Å. There are a spread of Nb–F bond distances ranging from 2.06–2.14 Å. O2- is bonded in a 1-coordinate geometry to three Na1+ and one Nb5+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing FNa3Nb tetrahedra. In the second F1- site, F1- is bonded to three Na1+ and one Nb5+ atom to form distorted corner-sharing FNa3Nb tetrahedra. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Nb5+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Nb5+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Nb5+ atom. In the sixth F1- site, F1- is bonded to three Na1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing FNa3Nb tetrahedra.
DOI: 10.17188/1271970
title: Materials Data on Na2CaP2O7 by Materials Project

description: Na2CaP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.91 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–3.10 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.46 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 three equivalent CaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–49°. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–55°. There is three shorter (1.53 Å) and one longer (1.66 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+, one Ca2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Ca2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Na1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ca2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Ca2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ca2+, and one P5+ atom.
DOI: 10.17188/1271971
title: Materials Data on CePS4 by Materials Project

description: CePS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to eight S2- atoms to form distorted CeS8 hexagonal bipyramids that share edges with four equivalent PS4 tetrahedra. There are four shorter (2.98 Å) and four longer (3.00 Å) Ce–S bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.95 Å) and four longer (3.06 Å) Ce–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent CeS8 hexagonal bipyramids. All P–S bond lengths are 2.05 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Ce3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Ce3+ and one P5+ atom.
DOI: 10.17188/1271972
title: Materials Data on NaSrCrF6 (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: 10.17188/1271973
title: Materials Data on As3Pb2ClO6 by Materials Project

description: Pb2As3O6Cl crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Pb2As3O6Cl sheets oriented in the (0, 0, 1) direction. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are one shorter (2.33 Å) and two longer (2.36 Å) Pb–O bond lengths. Both Pb–Cl bond lengths are 3.53 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.57–2.92 Å. The Pb–Cl bond length is 3.12 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.81 Å) and two longer (1.84 Å) As–O bond length. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.79 Å) and one longer (1.89 Å) As–O bond length. In the third As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.78 Å) and two longer (1.88 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one As3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Pb2+ and one As3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Pb2+ and two As3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. Cl1- is bonded in a 1-coordinate geometry to three Pb2+ atoms.
DOI: 10.17188/1271974
title: Materials Data on K2PbO3 by Materials Project

description: K2PbO3 is beta Sn-derived structured and crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are two shorter (2.63 Å) and four longer (2.89 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to six equivalent O2- atoms to form KO6 octahedra that share edges with six equivalent PbO6 octahedra. All K–O bond lengths are 2.68 Å. Pb4+ is bonded to six equivalent O2- atoms to form PbO6 octahedra that share edges with three equivalent KO6 octahedra and edges with three equivalent PbO6 octahedra. All Pb–O bond lengths are 2.28 Å. O2- is bonded to four K1+ and two equivalent Pb4+ atoms to form a mixture of distorted corner, edge, and face-sharing OK4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–49°.
DOI: 10.17188/1271975
title: Materials Data on Na3Li3Fe2F12 (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: 10.17188/1271976
title: Materials Data on CdGaH14O7F5 (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: 10.17188/1271977
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four 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. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent 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. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.
DOI: 10.17188/1271978
title: Materials Data on SrMnV2(AgO4)2 (SG:15) 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: 10.17188/1271979
title: Materials Data on K3LiIrO4 (SG:15) 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: 10.17188/1271980
title: Materials Data on K2BiF5 by Materials Project

description: K2BiF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.72–2.98 Å. Bi3+ is bonded to seven F1- atoms to form edge-sharing BiF7 pentagonal bipyramids. There are a spread of Bi–F bond distances ranging from 2.24–2.52 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent K1+ and one Bi3+ atom to form distorted corner-sharing FK4Bi square pyramids. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+ and two equivalent Bi3+ atoms. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Bi3+ atom. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Bi3+ atom.
DOI: 10.17188/1271981
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the tetragonal P-4c2 space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are three 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 linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1271982
title: Materials Data on SrLi2Nb2O7 (SG:139) 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: 10.17188/1271983
title: Materials Data on As2Pb4S6ICl by Materials Project

description: Pb4As2S6ICl crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four S2-, one I1-, and two equivalent Cl1- atoms. There are a spread of Pb–S bond distances ranging from 2.80–3.26 Å. The Pb–I bond length is 3.50 Å. Both Pb–Cl bond lengths are 3.66 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four S2-, two equivalent I1-, and one Cl1- atom. There are a spread of Pb–S bond distances ranging from 2.82–3.26 Å. Both Pb–I bond lengths are 3.67 Å. The Pb–Cl bond length is 3.58 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six S2-, one I1-, and one Cl1- atom. There are a spread of Pb–S bond distances ranging from 2.86–3.53 Å. The Pb–I bond length is 3.14 Å. The Pb–Cl bond length is 3.53 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to six S2-, one I1-, and one Cl1- atom. There are a spread of Pb–S bond distances ranging from 2.88–3.55 Å. The Pb–I bond length is 3.68 Å. The Pb–Cl bond length is 2.78 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.28 Å) As–S bond lengths. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.28 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Pb2+ and one As3+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As3+ atom. I1- is bonded in a 1-coordinate geometry to five Pb2+ atoms. Cl1- is bonded in a distorted single-bond geometry to five Pb2+ atoms.
DOI: 10.17188/1271984
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.71 Å. There are four 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 bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1271985
title: Materials Data on NaSb(PS3)2 by Materials Project

description: NaSbP2S6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Na–S bond distances ranging from 2.98–3.41 Å. Sb3+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.56–3.27 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.00–2.09 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.97–2.08 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Sb3+ and one P4+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sb3+, and one P4+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Na1+, one Sb3+, and one P4+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Sb3+, and one P4+ atom.