cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1270336
title: Materials Data on Na3P(SO)2 by Materials Project

description: Na3PO2S2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one S2- and three O2- atoms. The Na–S bond length is 2.86 Å. There are a spread of Na–O bond distances ranging from 2.27–2.37 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five S2- and one O2- atom. There are a spread of Na–S bond distances ranging from 2.87–3.01 Å. The Na–O bond length is 2.34 Å. In the third Na1+ site, Na1+ is bonded in a 2-coordinate geometry to three equivalent S2- and two O2- atoms. There are a spread of Na–S bond distances ranging from 2.89–3.02 Å. There are one shorter (2.31 Å) and one longer (2.39 Å) Na–O bond lengths. P5+ is bonded in a distorted tetrahedral geometry to two S2- and two O2- atoms. There are one shorter (2.07 Å) and one longer (2.09 Å) P–S bond lengths. There is one shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Na1+ and one P5+ atom to form distorted SNa5P octahedra that share corners with two equivalent SNa5P octahedra, corners with four equivalent ONa3P tetrahedra, edges with two equivalent SNa5P octahedra, and an edgeedge with one ONa3P tetrahedra. The corner-sharing octahedral tilt angles are 8°. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Na1+ and one P5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted ONa3P tetrahedra that share corners with four equivalent SNa5P octahedra and an edgeedge with one SNa5P octahedra. The corner-sharing octahedra tilt angles range from 21–76°. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom.
DOI: 10.17188/1270337
title: Materials Data on Ca3CuRhO6 by Materials Project

description: Ca3CuRhO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.74 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.77 Å. Rh4+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.03 Å) and two longer (2.04 Å) Rh–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and one Rh4+ atom to form a mixture of distorted edge and corner-sharing OCa4Rh square pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Rh4+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Rh4+, and one Cu2+ atom.
DOI: 10.17188/1270338
title: Materials Data on KYb2F7 by Materials Project

description: KYb2F7 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.86–3.13 Å. Yb3+ is bonded to seven F1- atoms to form a mixture of corner and edge-sharing YbF7 pentagonal bipyramids. There are a spread of Yb–F bond distances ranging from 2.19–2.30 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two equivalent K1+ and two equivalent Yb3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Yb3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Yb3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Yb3+ atoms.
DOI: 10.17188/1270339
title: Materials Data on NaZr2VF11 by Materials Project

description: NaZr2VF11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent ZrF7 pentagonal bipyramids, edges with two equivalent VF6 octahedra, and edges with four equivalent ZrF7 pentagonal bipyramids. There are a spread of Na–F bond distances ranging from 2.25–2.79 Å. Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share a cornercorner with one NaF8 hexagonal bipyramid, corners with three equivalent VF6 octahedra, a cornercorner with one ZrF7 pentagonal bipyramid, edges with two equivalent NaF8 hexagonal bipyramids, and an edgeedge with one ZrF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–33°. There are a spread of Zr–F bond distances ranging from 1.99–2.18 Å. V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with six equivalent ZrF7 pentagonal bipyramids and edges with two equivalent NaF8 hexagonal bipyramids. There are two shorter (2.11 Å) and four longer (2.13 Å) V–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one V2+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to one Zr4+ and one V2+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to one Na1+ and one Zr4+ atom.
DOI: 10.17188/1270340
title: Materials Data on Mn(PO3)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: 10.17188/1270341
title: Materials Data on AgHgSI by Materials Project

description: AgHgSI crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two I1- atoms. Both Ag–S bond lengths are 2.57 Å. There are one shorter (2.84 Å) and one longer (3.18 Å) Ag–I bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two equivalent S2- and four I1- atoms. Both Hg–S bond lengths are 2.43 Å. There are two shorter (3.33 Å) and two longer (3.85 Å) Hg–I bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent S2- and four equivalent I1- atoms. Both Hg–S bond lengths are 2.43 Å. All Hg–I bond lengths are 3.51 Å. S2- is bonded to two equivalent Ag1+ and two Hg2+ atoms to form corner-sharing SAg2Hg2 tetrahedra. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 8-coordinate geometry to two equivalent Ag1+ and six Hg2+ atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to two equivalent Ag1+ and two equivalent Hg2+ atoms.
DOI: 10.17188/1270342
title: Materials Data on Pr2Ir2O7 by Materials Project

description: Pr2Ir2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr3+ is bonded to eight O2- atoms to form distorted PrO8 hexagonal bipyramids that share edges with six equivalent PrO8 hexagonal bipyramids and edges with six equivalent IrO6 octahedra. There are two shorter (2.28 Å) and six longer (2.57 Å) Pr–O bond lengths. Ir4+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent IrO6 octahedra and edges with six equivalent PrO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. All Ir–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Ir4+ atoms to form a mixture of distorted edge and corner-sharing OPr2Ir2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Pr3+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra.
DOI: 10.17188/1270343
title: Materials Data on Ca2CoTeO6 (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: 10.17188/1270344
title: Materials Data on Na4Li5(BO3)3 by Materials Project

description: Na4Li5(BO3)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.83 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.85 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.06 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.46 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.02 Å. There are two 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 are a spread of B–O bond distances ranging from 1.38–1.41 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, four Li1+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, three Li1+, and one B3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+, two Li1+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+, one Li1+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, two equivalent Li1+, and one B3+ atom.
DOI: 10.17188/1270345
title: Materials Data on Hg3Se4O5 by Materials Project

description: (Hg3Se2)(Se2O5) crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four selenium molecules and one Hg3Se2O5 framework. In the Hg3Se2O5 framework, there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.56–2.86 Å. In the second Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.55–2.91 Å. In the third Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.71–3.00 Å. There are two inequivalent Se1+ sites. In the first Se1+ site, Se1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.70 Å) and one longer (1.88 Å) Se–O bond length. In the second Se1+ site, Se1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.89 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Se1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one Se1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one Se1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one Se1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one Se1+ atom.
DOI: 10.17188/1270346
title: Materials Data on Mg3Si(O2F)2 by Materials Project

description: Mg3SiO4F2 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with six MgO4F2 octahedra, corners with two equivalent SiO4 tetrahedra, edges with three MgO4F2 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Mg–O bond distances ranging from 2.02–2.19 Å. There are one shorter (2.01 Å) and one longer (2.05 Å) Mg–F bond lengths. In the second Mg2+ site, Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with eight equivalent MgO4F2 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent MgO4F2 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mg–O bond distances ranging from 2.05–2.23 Å. Both Mg–F bond lengths are 2.04 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six MgO4F2 octahedra and edges with three MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. F1- is bonded in a distorted trigonal planar geometry to three Mg2+ atoms.
DOI: 10.17188/1270347
title: Materials Data on NaAg(NO2)2 by Materials Project

description: NaAg(NO2)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted corner-sharing NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.48–2.60 Å. Ag1+ is bonded in a 7-coordinate geometry to one N3+ and six O2- atoms. The Ag–N bond length is 2.19 Å. There are a spread of Ag–O bond distances ranging from 2.42–3.02 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. In the second N3+ site, N3+ is bonded in a trigonal planar geometry to one Ag1+ and two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ag1+, and one N3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Ag1+, and one N3+ atom.
DOI: 10.17188/1270348
title: Materials Data on Yb(IO3)3 by Materials Project

description: Yb(IO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.35–2.47 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.65 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.81 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Yb3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent I5+ atoms. There are one shorter (1.89 Å) and one longer (2.35 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Yb3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Yb3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one I5+ atom. The O–I bond length is 1.82 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded to six O2- atoms to form distorted edge-sharing IO6 octahedra. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1270349
title: Materials Data on LaAg(PO3)4 by Materials Project

description: AgLa(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.59 Å. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.51–2.84 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one La3+, one Ag1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+, one Ag1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+, one Ag1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one La3+, one Ag1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+, one Ag1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one La3+, one Ag1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1270350
title: Materials Data on AsS(BrF2)3 by Materials Project

description: AsS(BrF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one AsS(BrF2)3 sheet oriented in the (1, 0, 0) direction. As5+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.77 Å) and two longer (1.79 Å) As–F bond length. S2- is bonded in a 6-coordinate geometry to three Br1+ and three F1- atoms. There are one shorter (2.18 Å) and two longer (2.19 Å) S–Br bond lengths. There are a spread of S–F bond distances ranging from 3.01–3.39 Å. There are three inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one S2- atom. In the second Br1+ site, Br1+ is bonded in a single-bond geometry to one S2- atom. In the third Br1+ site, Br1+ is bonded in a single-bond geometry to one S2- atom. There are six 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+ and one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom.
DOI: 10.17188/1270351
title: Materials Data on Ag2PS3 by Materials Project

description: Ag2PS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted corner-sharing AgS4 trigonal pyramids. There are a spread of Ag–S bond distances ranging from 2.57–2.74 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.86 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.50–2.76 Å. In the fourth Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.52–2.70 Å. In the fifth Ag1+ site, Ag1+ is bonded to four S2- atoms to form corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.53–2.65 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.72 Å. There are three inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.03 Å) and two longer (2.06 Å) P–S bond lengths. 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 2.04–2.06 Å. In the third 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 2.04–2.08 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Ag1+ and one P4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one P4+ atom. In the third S2- site, S2- is bonded to three Ag1+ and one P4+ atom to form distorted corner-sharing SAg3P tetrahedra. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ag1+ and one P4+ atom. In the fifth S2- site, S2- is bonded to three Ag1+ and one P4+ atom to form distorted corner-sharing SAg3P trigonal pyramids. In the sixth S2- site, S2- is bonded to three Ag1+ and one P4+ atom to form distorted corner-sharing SAg3P tetrahedra. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two Ag1+ and one P4+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two Ag1+ and one P4+ atom. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to two Ag1+ and one P4+ atom.