cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1192563
title: Materials Data on Cs2RuO4 by Materials Project

description: Cs2RuO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.69 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.62 Å. Ru6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ru–O bond distances ranging from 1.79–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Ru6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Ru6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Ru6+ atom.
DOI: 10.17188/1192564
title: Materials Data on ZnAu3 by Materials Project

description: Au3Zn crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Au sites. In the first Au site, Au is bonded in a distorted bent 120 degrees geometry to two equivalent Zn atoms. Both Au–Zn bond lengths are 2.72 Å. In the second Au site, Au is bonded in a distorted square co-planar geometry to four equivalent Zn atoms. There are two shorter (2.87 Å) and two longer (2.91 Å) Au–Zn bond lengths. In the third Au site, Au is bonded in a 12-coordinate geometry to four equivalent Zn atoms. There are two shorter (2.78 Å) and two longer (2.79 Å) Au–Zn bond lengths. Zn is bonded in a distorted q6 geometry to ten Au atoms.
DOI: 10.17188/1192565
title: Materials Data on CaSiO3 by Materials Project

description: CaSiO3 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 to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share corners with two equivalent CaO8 hexagonal bipyramids, corners with two equivalent SiO4 tetrahedra, edges with six equivalent CaO8 hexagonal bipyramids, and edges with four SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.68 Å. In the second Ca2+ site, Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share corners with two CaO8 hexagonal bipyramids, corners with two SiO4 tetrahedra, edges with six CaO8 hexagonal bipyramids, and edges with four SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.67 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaO8 hexagonal bipyramids, corners with two equivalent SiO4 tetrahedra, and edges with four CaO8 hexagonal bipyramids. There is two shorter (1.60 Å) and two longer (1.68 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CaO8 hexagonal bipyramids, corners with two SiO4 tetrahedra, and edges with four CaO8 hexagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms.
DOI: 10.17188/1192566
title: Materials Data on Ti2Mn4Si5 by Materials Project

description: Ti2Mn4Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ti2+ is bonded in a 8-coordinate geometry to two equivalent Ti2+ and six Si+2.40- atoms. Both Ti–Ti bond lengths are 2.42 Å. There are a spread of Ti–Si bond distances ranging from 2.54–2.57 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mn–Si bond distances ranging from 2.45–2.99 Å. In the second Mn2+ site, Mn2+ is bonded to seven Si+2.40- atoms to form a mixture of distorted edge, face, and corner-sharing MnSi7 pentagonal bipyramids. There are a spread of Mn–Si bond distances ranging from 2.28–2.64 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to eight Mn2+ and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.42 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to two equivalent Ti2+ and five Mn2+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Ti2+ and five Mn2+ atoms.
DOI: 10.17188/1192567
title: Materials Data on Ca5(GaAs3)2 by Materials Project

description: Ca5Ga2As6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six As+2.67- atoms to form CaAs6 octahedra that share corners with five CaAs6 octahedra, corners with seven equivalent CaAs7 pentagonal bipyramids, edges with two equivalent CaAs6 octahedra, edges with two equivalent CaAs7 pentagonal bipyramids, edges with four equivalent GaAs4 tetrahedra, a faceface with one CaAs6 octahedra, and a faceface with one CaAs7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 35–52°. There are a spread of Ca–As bond distances ranging from 3.00–3.04 Å. In the second Ca2+ site, Ca2+ is bonded to seven As+2.67- atoms to form CaAs7 pentagonal bipyramids that share corners with nine CaAs6 octahedra, corners with four equivalent GaAs4 tetrahedra, edges with two equivalent CaAs6 octahedra, edges with two equivalent CaAs7 pentagonal bipyramids, edges with two equivalent GaAs4 tetrahedra, faces with two CaAs6 octahedra, and faces with three equivalent CaAs7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 29–51°. There are a spread of Ca–As bond distances ranging from 3.06–3.23 Å. In the third Ca2+ site, Ca2+ is bonded to six As+2.67- atoms to form CaAs6 octahedra that share corners with six equivalent CaAs6 octahedra, corners with four equivalent CaAs7 pentagonal bipyramids, corners with eight equivalent GaAs4 tetrahedra, edges with two equivalent CaAs6 octahedra, faces with two equivalent CaAs6 octahedra, and faces with two equivalent CaAs7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–52°. There are two shorter (3.02 Å) and four longer (3.03 Å) Ca–As bond lengths. Ga3+ is bonded to four As+2.67- atoms to form GaAs4 tetrahedra that share corners with four equivalent CaAs6 octahedra, corners with four equivalent CaAs7 pentagonal bipyramids, corners with two equivalent GaAs4 tetrahedra, edges with four equivalent CaAs6 octahedra, and edges with two equivalent CaAs7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Ga–As bond distances ranging from 2.50–2.70 Å. There are three inequivalent As+2.67- sites. In the first As+2.67- site, As+2.67- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Ga3+ atoms. In the second As+2.67- site, As+2.67- is bonded in a 8-coordinate geometry to six Ca2+, one Ga3+, and one As+2.67- atom. The As–As bond length is 2.53 Å. In the third As+2.67- site, As+2.67- is bonded to six Ca2+ and one Ga3+ atom to form a mixture of distorted edge, face, and corner-sharing AsCa6Ga pentagonal bipyramids.
DOI: 10.17188/1192568
title: Materials Data on Y2TiO5 by Materials Project

description: Y2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 hexagonal pyramids that share corners with two equivalent YO7 pentagonal bipyramids, a cornercorner with one TiO5 trigonal bipyramid, edges with four equivalent YO7 hexagonal pyramids, edges with three equivalent YO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.34–2.37 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent YO7 hexagonal pyramids, corners with three equivalent TiO5 trigonal bipyramids, edges with three equivalent YO7 hexagonal pyramids, edges with two equivalent YO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.29–2.39 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one YO7 hexagonal pyramid, corners with three equivalent YO7 pentagonal bipyramids, corners with two equivalent TiO5 trigonal bipyramids, edges with two equivalent YO7 hexagonal pyramids, and edges with two equivalent YO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.79–1.97 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Y3+ and two equivalent Ti4+ atoms to form distorted OY2Ti2 tetrahedra that share corners with six OY2Ti2 tetrahedra and edges with five OY4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Ti4+ atom. In the third O2- site, O2- is bonded to three Y3+ and one Ti4+ atom to form a mixture of edge and corner-sharing OY3Ti tetrahedra. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with fourteen OY2Ti2 tetrahedra and edges with four OY4 tetrahedra. In the fifth O2- site, O2- is bonded to three Y3+ and one Ti4+ atom to form distorted OY3Ti tetrahedra that share corners with nine OY2Ti2 tetrahedra and edges with five OY4 tetrahedra.
DOI: 10.17188/1192569
title: Materials Data on ThB6 by Materials Project

description: ThB6 is Calcium hexaboride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All Th–B bond lengths are 3.02 Å. B is bonded in a 1-coordinate geometry to four equivalent Th and five equivalent B atoms. There is one shorter (1.62 Å) and four longer (1.76 Å) B–B bond length.
DOI: 10.17188/1192570
title: Materials Data on Na2UO4 by Materials Project

description: Na2UO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.91 Å. U6+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of U–O bond distances ranging from 1.94–2.20 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and one U6+ atom to form distorted corner-sharing ONa3U tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent U6+ atoms.
DOI: 10.17188/1192571
title: Materials Data on Sr3Sc(BO3)3 by Materials Project

description: Sr3Sc(BO3)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.95 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sc–O bond lengths are 2.16 Å. In the second Sc3+ site, Sc3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sc–O bond lengths are 2.10 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Sc3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Sr2+, one Sc3+, and one B3+ atom.
DOI: 10.17188/1192572
title: Materials Data on Ca5Sb3 by Materials Project

description: Ca5Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to five Sb atoms. There are a spread of Ca–Sb bond distances ranging from 3.06–3.77 Å. In the second Ca site, Ca is bonded to five Sb atoms to form a mixture of distorted edge, corner, and face-sharing CaSb5 square pyramids. There are a spread of Ca–Sb bond distances ranging from 3.19–3.38 Å. In the third Ca site, Ca is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Ca–Sb bond distances ranging from 3.09–3.45 Å. In the fourth Ca site, Ca is bonded to five Sb atoms to form a mixture of distorted edge, corner, and face-sharing CaSb5 square pyramids. There are a spread of Ca–Sb bond distances ranging from 3.23–3.29 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Ca atoms. In the second Sb site, Sb is bonded in a 7-coordinate geometry to seven Ca atoms.
DOI: 10.17188/1192573
title: Materials Data on Ba5P4 by Materials Project

description: Ba5P4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six P+2.50- atoms to form corner-sharing BaP6 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of Ba–P bond distances ranging from 3.29–3.56 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six P+2.50- atoms. There are a spread of Ba–P bond distances ranging from 3.24–3.72 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six P+2.50- atoms. There are a spread of Ba–P bond distances ranging from 3.24–3.85 Å. There are three inequivalent P+2.50- sites. In the first P+2.50- site, P+2.50- is bonded in a 9-coordinate geometry to eight Ba2+ and one P+2.50- atom. The P–P bond length is 2.30 Å. In the second P+2.50- site, P+2.50- is bonded in a 9-coordinate geometry to eight Ba2+ and one P+2.50- atom. In the third P+2.50- site, P+2.50- is bonded to seven Ba2+ atoms to form a mixture of distorted edge and corner-sharing PBa7 pentagonal bipyramids.
DOI: 10.17188/1192574
title: Materials Data on Ce2(ZnGe2)3 by Materials Project

description: Ce2(ZnGe2)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to six Zn and eight Ge atoms. There are two shorter (3.27 Å) and four longer (3.30 Å) Ce–Zn bond lengths. There are a spread of Ce–Ge bond distances ranging from 3.11–3.23 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to six Zn and eight Ge atoms. There are two shorter (3.28 Å) and four longer (3.39 Å) Ce–Zn bond lengths. There are a spread of Ce–Ge bond distances ranging from 3.11–3.22 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four Ce and four Ge atoms to form a mixture of distorted edge and face-sharing ZnCe4Ge4 tetrahedra. There are two shorter (2.61 Å) and two longer (2.69 Å) Zn–Ge bond lengths. In the second Zn site, Zn is bonded in a 5-coordinate geometry to four Ce and five Ge atoms. There are one shorter (2.51 Å) and four longer (2.59 Å) Zn–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to two Ce, one Zn, and three equivalent Ge atoms. There are one shorter (2.51 Å) and two longer (2.59 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four Ce and five Zn atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Ce and four equivalent Zn atoms.
DOI: 10.17188/1192575
title: Materials Data on Ag3Sn2(GeP2)3 by Materials Project

description: Ag3Sn2(GeP2)3 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Ag1+ is bonded in a distorted L-shaped geometry to two equivalent P3- atoms. Both Ag–P bond lengths are 2.60 Å. Sn2+ is bonded in a distorted T-shaped geometry to three equivalent P3- atoms. All Sn–P bond lengths are 2.65 Å. Ge+3.67+ is bonded to four equivalent P3- atoms to form corner-sharing GeP4 tetrahedra. All Ge–P bond lengths are 2.36 Å. P3- is bonded to one Ag1+, one Sn2+, and two equivalent Ge+3.67+ atoms to form corner-sharing PAgSnGe2 tetrahedra.
DOI: 10.17188/1192576
title: Materials Data on SmPtF7 by Materials Project

description: SmPtF7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sm–F bond distances ranging from 2.23–2.46 Å. Pt4+ is bonded in an octahedral geometry to six F1- atoms. All Pt–F bond lengths are 1.97 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sm3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Pt4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Sm3+ and one Pt4+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Sm3+ and one Pt4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Pt4+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Sm3+ and one Pt4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Sm3+ and one Pt4+ atom.
DOI: 10.17188/1192577
title: Materials Data on DyFe2 by Materials Project

description: DyFe2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twelve equivalent Fe atoms. All Dy–Fe bond lengths are 3.01 Å. Fe is bonded to six equivalent Dy and six equivalent Fe atoms to form a mixture of edge, corner, and face-sharing FeDy6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.57 Å.
DOI: 10.17188/1192578
title: Materials Data on Ca6MnN5 by Materials Project

description: Ca6MnN5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ca2+ is bonded to five N3- atoms to form a mixture of distorted corner, edge, and face-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.41–2.74 Å. Mn3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Mn–N bond lengths are 1.78 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent Ca2+ atoms to form edge-sharing NCa6 octahedra. In the second N3- site, N3- is bonded in a 1-coordinate geometry to six equivalent Ca2+ and one Mn3+ atom.
DOI: 10.17188/1192579
title: Materials Data on Yb4Ge6Ir7 by Materials Project

description: Yb4Ir7Ge6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Yb is bonded to six equivalent Ir and six equivalent Ge atoms to form YbGe6Ir6 cuboctahedra that share corners with twelve equivalent YbGe6Ir6 cuboctahedra, faces with six equivalent YbGe6Ir6 cuboctahedra, and faces with two equivalent IrGe6 octahedra. All Yb–Ir bond lengths are 2.95 Å. All Yb–Ge bond lengths are 3.00 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to four equivalent Yb and four equivalent Ge atoms. All Ir–Ge bond lengths are 2.59 Å. In the second Ir site, Ir is bonded to six equivalent Ge atoms to form IrGe6 octahedra that share faces with eight equivalent YbGe6Ir6 cuboctahedra. All Ir–Ge bond lengths are 2.64 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Yb and five Ir atoms.
DOI: 10.17188/1192580
title: Materials Data on Gd2TeO6 by Materials Project

description: Gd2TeO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.65 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 hexagonal pyramids that share corners with three equivalent TeO6 octahedra, edges with two equivalent GdO7 hexagonal pyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of Gd–O bond distances ranging from 2.31–2.55 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent GdO7 hexagonal pyramids and edges with two equivalent GdO7 hexagonal pyramids. There are a spread of Te–O bond distances ranging from 1.93–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Te6+ atom. In the second O2- site, O2- is bonded to three Gd3+ and one Te6+ atom to form distorted corner-sharing OGd3Te tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Te6+ atom.
DOI: 10.17188/1192581
title: Materials Data on CdS2O7 by Materials Project

description: CdS2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.34 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CdO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of S–O bond distances ranging from 1.45–1.65 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CdO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of S–O bond distances ranging from 1.45–1.66 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cd2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S6+ atom.