cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1277023
title: Materials Data on Bi12PtCl12 by Materials Project

description: PtBi7Cl12(Bi)5 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of five bismuth molecules and one PtBi7Cl12 cluster. In the PtBi7Cl12 cluster, Pt2- is bonded in an octahedral geometry to six Bi+1.17+ atoms. There are five shorter (2.75 Å) and one longer (2.76 Å) Pt–Bi bond lengths. There are seven inequivalent Bi+1.17+ sites. In the first Bi+1.17+ site, Bi+1.17+ is bonded to one Pt2- and four Cl1- atoms to form a mixture of corner and edge-sharing BiPtCl4 square pyramids. There are a spread of Bi–Cl bond distances ranging from 2.79–2.83 Å. In the second Bi+1.17+ site, Bi+1.17+ is bonded to one Pt2- and four Cl1- atoms to form a mixture of corner and edge-sharing BiPtCl4 square pyramids. There are a spread of Bi–Cl bond distances ranging from 2.79–2.84 Å. In the third Bi+1.17+ site, Bi+1.17+ is bonded to one Pt2- and four Cl1- atoms to form a mixture of corner and edge-sharing BiPtCl4 square pyramids. There are a spread of Bi–Cl bond distances ranging from 2.78–2.85 Å. In the fourth Bi+1.17+ site, Bi+1.17+ is bonded in a single-bond geometry to one Cl1- atom. The Bi–Cl bond length is 3.41 Å. In the fifth Bi+1.17+ site, Bi+1.17+ is bonded to one Pt2- and four Cl1- atoms to form a mixture of corner and edge-sharing BiPtCl4 square pyramids. There are a spread of Bi–Cl bond distances ranging from 2.78–2.85 Å. In the sixth Bi+1.17+ site, Bi+1.17+ is bonded to one Pt2- and four Cl1- atoms to form a mixture of corner and edge-sharing BiPtCl4 square pyramids. There are a spread of Bi–Cl bond distances ranging from 2.80–2.83 Å. In the seventh Bi+1.17+ site, Bi+1.17+ is bonded to one Pt2- and four Cl1- atoms to form a mixture of corner and edge-sharing BiPtCl4 square pyramids. There are a spread of Bi–Cl bond distances ranging from 2.78–2.86 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.17+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.17+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.17+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.17+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.17+ atoms. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.17+ atoms. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.17+ atoms. In the eighth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.17+ atoms. In the ninth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.17+ atoms. In the tenth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.17+ atoms. In the eleventh Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.17+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to three Bi+1.17+ atoms.
DOI: 10.17188/1277024
title: Materials Data on KAg(CN)2 by Materials Project

description: KAg(CN)2 is Potassium Silver Cyanide structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent N3- atoms to form edge-sharing KN6 octahedra. There are three shorter (2.86 Å) and three longer (2.98 Å) K–N bond lengths. In the second K1+ site, K1+ is bonded to six equivalent N3- atoms to form edge-sharing KN6 octahedra. All K–N bond lengths are 2.92 Å. Ag1+ is bonded in a linear geometry to two equivalent C2+ atoms. Both Ag–C bond lengths are 2.05 Å. C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a 4-coordinate geometry to three K1+ and one C2+ atom.
DOI: 10.17188/1277025
title: Materials Data on Pr2Al19Co6 by Materials Project

description: Pr2Co6Al19 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to two Co and thirteen Al atoms. There are one shorter (3.39 Å) and one longer (3.44 Å) Pr–Co bond lengths. There are a spread of Pr–Al bond distances ranging from 3.07–3.30 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to two Co and thirteen Al atoms. There are one shorter (3.36 Å) and one longer (3.45 Å) Pr–Co bond lengths. There are a spread of Pr–Al bond distances ranging from 3.05–3.40 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to two Pr and eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.42–2.50 Å. In the second Co site, Co is bonded in a 8-coordinate geometry to two Pr and eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.41–2.53 Å. In the third Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.33–2.62 Å. In the fourth Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.35–2.67 Å. There are eleven inequivalent Al sites. In the first Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Co atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to two Pr, three Co, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–3.04 Å. In the third Al site, Al is bonded in a distorted bent 150 degrees geometry to one Pr, two equivalent Co, and two equivalent Al atoms. Both Al–Al bond lengths are 2.91 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two Pr, two Co, and one Al atom. The Al–Al bond length is 2.60 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to two Pr, three Co, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.61–2.90 Å. In the sixth Al site, Al is bonded in a 4-coordinate geometry to one Pr, four Co, and two Al atoms. In the seventh Al site, Al is bonded in a 4-coordinate geometry to one Pr, four Co, and two Al atoms. In the eighth Al site, Al is bonded in a 2-coordinate geometry to two Pr, two Co, and six Al atoms. There are one shorter (2.93 Å) and one longer (2.98 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded in a 2-coordinate geometry to two Pr, two Co, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.87 Å. In the tenth Al site, Al is bonded in a 3-coordinate geometry to three Co and two Al atoms. In the eleventh Al site, Al is bonded in a distorted bent 150 degrees geometry to one Pr, two equivalent Co, and two equivalent Al atoms.
DOI: 10.17188/1277026
title: Materials Data on CoAs by Materials Project

description: CoAs is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Co3+ is bonded to six equivalent As3- atoms to form a mixture of distorted face, edge, and corner-sharing CoAs6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Co–As bond distances ranging from 2.31–2.51 Å. As3- is bonded in a 6-coordinate geometry to six equivalent Co3+ atoms.
DOI: 10.17188/1277027
title: Materials Data on Na3AsS3 by Materials Project

description: Na3AsS3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent S2- atoms to form a mixture of edge, corner, and face-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are three shorter (3.05 Å) and three longer (3.18 Å) Na–S bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent S2- atoms to form a mixture of distorted edge, corner, and face-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 29–44°. There are three shorter (2.86 Å) and three longer (3.05 Å) Na–S bond lengths. In the third Na1+ site, Na1+ is bonded to six equivalent S2- atoms to form a mixture of distorted edge, corner, and face-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are three shorter (2.86 Å) and three longer (3.05 Å) Na–S bond lengths. As3+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All As–S bond lengths are 2.29 Å. S2- is bonded to six Na1+ and one As3+ atom to form a mixture of distorted edge, corner, and face-sharing SNa6As pentagonal bipyramids.
DOI: 10.17188/1277028
title: Materials Data on K3CaV5O15 (SG:67) 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: 10.17188/1277029
title: Materials Data on MnSnPt by Materials Project

description: PtMnSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to four equivalent Pt and four equivalent Sn atoms. All Mn–Pt bond lengths are 2.65 Å. All Mn–Sn bond lengths are 2.65 Å. Pt is bonded to four equivalent Mn and six equivalent Sn atoms to form distorted PtMn4Sn6 tetrahedra that share corners with four equivalent SnMn4Pt6 tetrahedra, corners with six equivalent PtMn4Sn6 tetrahedra, edges with six equivalent SnMn4Pt6 tetrahedra, and faces with twelve equivalent PtMn4Sn6 tetrahedra. All Pt–Sn bond lengths are 3.06 Å. Sn is bonded to four equivalent Mn and six equivalent Pt atoms to form distorted SnMn4Pt6 tetrahedra that share corners with four equivalent PtMn4Sn6 tetrahedra, corners with six equivalent SnMn4Pt6 tetrahedra, edges with six equivalent PtMn4Sn6 tetrahedra, and faces with twelve equivalent SnMn4Pt6 tetrahedra.
DOI: 10.17188/1277030
title: Materials Data on Ba2U2O7 (SG:74) 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: 10.17188/1277031
title: Materials Data on Ce8C8Cl5 by Materials Project

description: Ce8C8Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ce+3.12+ sites. In the first Ce+3.12+ site, Ce+3.12+ is bonded in a 9-coordinate geometry to six C+2.50- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.54–2.72 Å. There are two shorter (2.95 Å) and one longer (3.26 Å) Ce–Cl bond lengths. In the second Ce+3.12+ site, Ce+3.12+ is bonded to five C+2.50- and three Cl1- atoms to form a mixture of distorted face and corner-sharing CeC5Cl3 hexagonal bipyramids. There are a spread of Ce–C bond distances ranging from 2.34–2.67 Å. There are a spread of Ce–Cl bond distances ranging from 2.90–3.16 Å. In the third Ce+3.12+ site, Ce+3.12+ is bonded in a 1-coordinate geometry to five C+2.50- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.32–2.89 Å. There are a spread of Ce–Cl bond distances ranging from 3.01–3.21 Å. In the fourth Ce+3.12+ site, Ce+3.12+ is bonded in a 2-coordinate geometry to four C+2.50- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.32–2.62 Å. There are a spread of Ce–Cl bond distances ranging from 3.02–3.42 Å. There are four inequivalent C+2.50- sites. In the first C+2.50- site, C+2.50- is bonded to five Ce+3.12+ and one C+2.50- atom to form distorted corner-sharing CCe5C octahedra. The corner-sharing octahedral tilt angles are 66°. The C–C bond length is 1.39 Å. In the second C+2.50- site, C+2.50- is bonded in a 6-coordinate geometry to five Ce+3.12+ and one C+2.50- atom. In the third C+2.50- site, C+2.50- is bonded in a 6-coordinate geometry to five Ce+3.12+ and one C+2.50- atom. The C–C bond length is 1.39 Å. In the fourth C+2.50- site, C+2.50- is bonded in a 6-coordinate geometry to five Ce+3.12+ and one C+2.50- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ce+3.12+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Ce+3.12+ atoms. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Ce+3.12+ atoms.
DOI: 10.17188/1277032
title: Materials Data on LuCuPbSe3 by Materials Project

description: LuCuPbSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share corners with two equivalent LuSe6 octahedra, edges with two equivalent LuSe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are four shorter (2.82 Å) and two longer (2.84 Å) Lu–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four equivalent LuSe6 octahedra. There are a spread of Cu–Se bond distances ranging from 2.45–2.51 Å. Pb2+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.15–3.77 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Lu3+, two equivalent Cu1+, and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Lu3+, one Cu1+, and three equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Lu3+, one Cu1+, and three equivalent Pb2+ atoms.
DOI: 10.17188/1277033
title: Materials Data on Re2Te5 by Materials Project

description: Re2Te5 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Re2Te5 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.71–2.75 Å. In the second Re5+ site, Re5+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.72–2.77 Å. In the third Re5+ site, Re5+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.71–2.76 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to three Re5+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re5+ atoms. In the third Te2- site, Te2- is bonded in a 1-coordinate geometry to one Re5+ atom. In the fourth Te2- site, Te2- is bonded in a square co-planar geometry to four Te2- atoms. There are two shorter (3.04 Å) and two longer (3.07 Å) Te–Te bond lengths. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Re5+ atoms. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Re5+ atoms. In the seventh Te2- site, Te2- is bonded in a 1-coordinate geometry to one Re5+ and one Te2- atom. In the eighth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Re5+ and one Te2- atom.
DOI: 10.17188/1277034
title: Materials Data on CaAlH5 by Materials Project

description: CaAlH5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Ca–H bond distances ranging from 2.30–2.65 Å. Al3+ is bonded to six H1- atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Al–H bond distances ranging from 1.69–1.79 Å. There are five inequivalent H1- sites. In the first H1- site, H1- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Al3+ atoms. In the fourth H1- site, H1- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one Al3+ atom. In the fifth H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one Al3+ atom.
DOI: 10.17188/1277037
title: Materials Data on Li3VO4 (SG:62) 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: 10.17188/1277038
title: Materials Data on Cu(SbO3)2 by Materials Project

description: CuSb2O6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with eight equivalent SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are two shorter (2.07 Å) and four longer (2.08 Å) Cu–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent CuO6 octahedra, corners with four equivalent SbO6 octahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are two shorter (2.01 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 in a trigonal planar geometry to one Cu2+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1277039
title: Materials Data on NaSn2 by Materials Project

description: NaSn2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 10-coordinate geometry to eight Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.28–3.73 Å. In the second Na site, Na is bonded in a 10-coordinate geometry to eight Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.26–3.63 Å. In the third Na site, Na is bonded to four Sn atoms to form edge-sharing NaSn4 tetrahedra. There are two shorter (3.16 Å) and two longer (3.18 Å) Na–Sn bond lengths. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.44–3.54 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to three Na and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.93–3.00 Å. In the second Sn site, Sn is bonded in a 7-coordinate geometry to three Na and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.93–2.98 Å. In the third Sn site, Sn is bonded in a 6-coordinate geometry to three Na and three Sn atoms. The Sn–Sn bond length is 2.88 Å. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to three Na and three Sn atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to four Na and three Sn atoms. The Sn–Sn bond length is 3.02 Å.
DOI: 10.17188/1277040
title: Materials Data on Tl3Ag3(AsS3)2 by Materials Project

description: Tl3Ag3As2S6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to one Tl1+ and four S2- atoms to form distorted AgTlS4 tetrahedra that share a cornercorner with one STl4AgAs octahedra, a cornercorner with one AgTlS4 trigonal pyramid, an edgeedge with one AgTlS4 tetrahedra, and an edgeedge with one AgTlS4 trigonal pyramid. The corner-sharing octahedral tilt angles are 56°. The Ag–Tl bond length is 3.34 Å. There are a spread of Ag–S bond distances ranging from 2.57–2.76 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two Tl1+ and three S2- atoms. There are one shorter (2.98 Å) and one longer (3.56 Å) Ag–Tl bond lengths. There are a spread of Ag–S bond distances ranging from 2.49–2.59 Å. In the third Ag1+ site, Ag1+ is bonded to one Tl1+ and four S2- atoms to form distorted AgTlS4 trigonal pyramids that share a cornercorner with one STl4AgAs octahedra, a cornercorner with one AgTlS4 tetrahedra, an edgeedge with one AgTlS4 tetrahedra, and an edgeedge with one AgTlS4 trigonal pyramid. The corner-sharing octahedral tilt angles are 74°. The Ag–Tl bond length is 3.44 Å. There are a spread of Ag–S bond distances ranging from 2.58–2.80 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.13–3.57 Å. In the second Tl1+ site, Tl1+ is bonded in a 11-coordinate geometry to three Ag1+ and eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.29–3.59 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to one Ag1+ and four S2- atoms. There are a spread of Tl–S bond distances ranging from 3.01–3.18 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.29 Å) and one longer (2.32 Å) As–S bond lengths. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.30 Å) As–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ag1+, four Tl1+, and one As3+ atom to form distorted STl4AgAs octahedra that share a cornercorner with one AgTlS4 tetrahedra, a cornercorner with one AgTlS4 trigonal pyramid, and an edgeedge with one STl4AgAs octahedra. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ag1+, three Tl1+, and one As3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two Ag1+, three Tl1+, and one As3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+, one Tl1+, and one As3+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Ag1+, three Tl1+, and one As3+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to one Ag1+, four Tl1+, and one As3+ atom.