cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1270474
title: Materials Data on Dy3CuGeS7 by Materials Project

description: Dy3CuGeS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.75–3.24 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.24 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.24 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Dy3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Dy3+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Dy3+ and one Ge4+ atom.
DOI: 10.17188/1270475
title: Materials Data on WN3F5 (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: 10.17188/1270476
title: Materials Data on K3Fe5F15 (SG:127) 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: 10.17188/1270477
title: Materials Data on Rb4NpS2ClO10 by Materials Project

description: Rb4NpS2O10Cl crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to seven O2- and one Cl1- atom to form distorted RbClO7 hexagonal bipyramids that share a cornercorner with one RbClO7 hexagonal bipyramid, a cornercorner with one SO4 tetrahedra, edges with four equivalent RbClO7 hexagonal bipyramids, and edges with two equivalent SO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.89–3.29 Å. The Rb–Cl bond length is 3.32 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.13 Å. Both Rb–Cl bond lengths are 3.37 Å. Np5+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Np–O bond lengths are 1.86 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one RbClO7 hexagonal bipyramid and edges with two equivalent RbClO7 hexagonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Np5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. Cl1- is bonded to six Rb1+ atoms to form edge-sharing ClRb6 octahedra.
DOI: 10.17188/1270478
title: Materials Data on TiTlPS5 by Materials Project

description: TiTlPS5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent TiS6 octahedra and edges with two equivalent PS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.30–2.64 Å. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.18–3.85 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent TiS6 octahedra. There are a spread of P–S bond distances ranging from 1.99–2.09 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Ti4+, one Tl1+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Ti4+ and one Tl1+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ti4+, one Tl1+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Ti4+, one Tl1+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to four equivalent Tl1+ and one P5+ atom.
DOI: 10.17188/1270479
title: Materials Data on Sc2O3 by Materials Project

description: Sc2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sc–O bond distances ranging from 2.05–2.27 Å. In the second Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.38 Å. In the third Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.60 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sc3+ atoms to form OSc4 tetrahedra that share a cornercorner with one OSc6 octahedra, corners with four OSc4 tetrahedra, corners with five equivalent OSc5 trigonal bipyramids, corners with three equivalent OSc4 trigonal pyramids, edges with two equivalent OSc6 octahedra, edges with two equivalent OSc4 tetrahedra, and an edgeedge with one OSc5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 47°. In the second O2- site, O2- is bonded to four Sc3+ atoms to form distorted OSc4 trigonal pyramids that share a cornercorner with one OSc6 octahedra, corners with nine OSc4 tetrahedra, corners with two equivalent OSc5 trigonal bipyramids, corners with two equivalent OSc4 trigonal pyramids, edges with three equivalent OSc5 trigonal bipyramids, and edges with two equivalent OSc4 trigonal pyramids. The corner-sharing octahedral tilt angles are 39°. In the third O2- site, O2- is bonded to five Sc3+ atoms to form distorted OSc5 trigonal bipyramids that share corners with seven OSc4 tetrahedra, corners with two equivalent OSc4 trigonal pyramids, edges with two equivalent OSc6 octahedra, edges with three OSc4 tetrahedra, edges with two equivalent OSc5 trigonal bipyramids, and edges with three equivalent OSc4 trigonal pyramids. In the fourth O2- site, O2- is bonded to six Sc3+ atoms to form OSc6 octahedra that share corners with six OSc4 tetrahedra, corners with two equivalent OSc4 trigonal pyramids, edges with two equivalent OSc6 octahedra, edges with six OSc4 tetrahedra, and edges with four equivalent OSc5 trigonal bipyramids. In the fifth O2- site, O2- is bonded to four Sc3+ atoms to form distorted OSc4 tetrahedra that share corners with two equivalent OSc6 octahedra, corners with four OSc4 tetrahedra, corners with two equivalent OSc5 trigonal bipyramids, corners with six equivalent OSc4 trigonal pyramids, an edgeedge with one OSc6 octahedra, an edgeedge with one OSc4 tetrahedra, and edges with two equivalent OSc5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°.
DOI: 10.17188/1270480
title: Materials Data on RbMnF3 by Materials Project

description: RbMnF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with eight equivalent MnF6 octahedra. All Rb–F bond lengths are 3.05 Å. Mn2+ is bonded to six equivalent F1- atoms to form MnF6 octahedra that share corners with six equivalent MnF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–F bond lengths are 2.16 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1270481
title: Materials Data on Ca(BiO2)2 by Materials Project

description: CaBi2O4 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 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.98 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.37–2.69 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.35 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–3.08 Å. In the third Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.36 Å. In the fourth Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.36 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded to three Ca2+ and one Bi3+ atom to form OCa3Bi tetrahedra that share corners with two equivalent OCa3Bi tetrahedra, corners with four OCa2Bi2 trigonal pyramids, edges with two OCa3Bi tetrahedra, and edges with two OCa2Bi2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with five OCa3Bi tetrahedra, a cornercorner with one OCa2Bi2 trigonal pyramid, an edgeedge with one OCa3Bi tetrahedra, and edges with two OCa2Bi2 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with three OCa3Bi tetrahedra, a cornercorner with one OCa2Bi2 trigonal pyramid, edges with two OCa3Bi tetrahedra, and an edgeedge with one OCa2Bi2 trigonal pyramid. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded to three Ca2+ and one Bi3+ atom to form distorted OCa3Bi tetrahedra that share corners with two equivalent OCa3Bi tetrahedra, corners with four OCa2Bi2 trigonal pyramids, edges with two OCa3Bi tetrahedra, and an edgeedge with one OCa2Bi2 trigonal pyramid.
DOI: 10.17188/1270482
title: Materials Data on Rb2Ca2(SO4)3 by Materials Project

description: Rb2Ca2(SO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.06–3.40 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.09–3.30 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Ca–O bond lengths are 2.34 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.34 Å) and three longer (2.37 Å) Ca–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–49°. All S–O bond lengths are 1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Ca2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ca2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ca2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Ca2+, and one S6+ atom.
DOI: 10.17188/1270483
title: Materials Data on BiB2O4F by Materials Project

description: BiB2O4F crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the second B3+ site, B3+ is bonded to three O2- and one F1- atom to form corner-sharing BO3F tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. The B–F bond length is 1.46 Å. Bi3+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.93 Å. There are one shorter (2.84 Å) and one longer (3.03 Å) Bi–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted 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 two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent B3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi3+ atoms. F1- is bonded in a single-bond geometry to one B3+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1270484
title: Materials Data on Sb4OsC6(O3F11)2 by Materials Project

description: Os(CO)6(Sb2F11)2 is T-50 Boron-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Os(CO)6 clusters and four Sb2F11 clusters. In each Os(CO)6 cluster, Os2- is bonded in an octahedral geometry to six C4+ atoms. All Os–C bond lengths are 2.02 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one Os2- and one O2- atom. The C–O bond length is 1.14 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one Os2- and one O2- atom. The C–O bond length is 1.14 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In each Sb2F11 cluster, there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Sb–F bond distances ranging from 1.89–2.06 Å. In the second Sb3+ site, Sb3+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Sb–F bond distances ranging from 1.89–2.11 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1270486
title: Materials Data on SrZrS3 by Materials Project

description: SrZrS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.08–3.35 Å. Zr4+ is bonded to six S2- atoms to form edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.47–2.66 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Zr4+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Sr2+ and one Zr4+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and three equivalent Zr4+ atoms.
DOI: 10.17188/1270487
title: Materials Data on MnSnF6 (SG:148) 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: 10.17188/1270488
title: Materials Data on KSnS2 by Materials Project

description: KSnS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent S2- atoms to form distorted KS6 octahedra that share corners with six equivalent SnS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All K–S bond lengths are 3.22 Å. Sn3+ is bonded to six equivalent S2- atoms to form SnS6 octahedra that share corners with six equivalent KS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Sn–S bond lengths are 2.77 Å. S2- is bonded to three equivalent K1+ and three equivalent Sn3+ atoms to form a mixture of edge and corner-sharing SK3Sn3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1270489
title: Materials Data on Ag2Hg(SeO3)2 by Materials Project

description: Ag2Hg(SeO3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.48–2.86 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.44–2.89 Å. Hg2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.27–2.63 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.77 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ag1+, one Hg2+, and one Se4+ atom to form distorted corner-sharing OAg2HgSe trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+, one Hg2+, and one Se4+ atom. In the third O2- site, O2- is bonded to two equivalent Ag1+, one Hg2+, and one Se4+ atom to form distorted corner-sharing OAg2HgSe tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+, one Hg2+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+, one Hg2+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ag1+, one Hg2+, and one Se4+ atom.
DOI: 10.17188/1270490
title: Materials Data on Ag2TeO4 by Materials Project

description: Ag2TeO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.16 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.82 Å. In the third Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.39–2.94 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.27–2.74 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Te–O bond distances ranging from 1.90–2.03 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Te–O bond distances ranging from 1.93–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+ and two equivalent Te6+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two Te6+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ag1+ and one Te6+ atom.