cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1267817
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are fifteen inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the third S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fourth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the seventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the eighth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the ninth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the tenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the eleventh S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the twelfth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the thirteenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the fourteenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fifteenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å.
DOI: 10.17188/1267818
title: Materials Data on Ba3(PS4)2 by Materials Project

description: Ba3(PS4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.21–3.85 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.30–3.61 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.21–3.59 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Ba2+ and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Ba2+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to three Ba2+ and one P5+ atom.
DOI: 10.17188/1267819
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1267820
title: Materials Data on SrAgB7O12 by Materials Project

description: AgSrB7O12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.18 Å. Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–2.59 Å. There are seven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the fourth 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 1.44–1.51 Å. In the fifth 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 1.45–1.51 Å. In the sixth 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 1.45–1.51 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Sr2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Sr2+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ag1+ and two equivalent B3+ atoms.
DOI: 10.17188/1267821
title: Materials Data on SnSb2As2F18 by Materials Project

description: SnSb2As2F18 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one SnSb2As2F18 sheet oriented in the (0, 1, 0) direction. Sn2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sn–F bond distances ranging from 2.38–2.69 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. In the second Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.94 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of As–F bond distances ranging from 1.75–1.81 Å. In the second As5+ site, As5+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.83 Å. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sn2+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sn2+ and one As5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Sn2+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the seventh F1- site, F1- is bonded in a distorted linear geometry to one Sn2+ and one Sb3+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ 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 distorted single-bond geometry to one Sn2+ and one As5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifteenth F1- site, F1- is bonded in a 1-coordinate geometry to one Sn2+ and one Sb3+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighteenth F1- site, F1- is bonded in a distorted linear geometry to one Sn2+ and one Sb3+ atom.
DOI: 10.17188/1267822
title: Materials Data on Ba9(RhO3)8 by Materials Project

description: Ba9Rh8O24 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.20 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.90 Å. There are five inequivalent Rh+3.75+ sites. In the first Rh+3.75+ site, Rh+3.75+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are three shorter (2.04 Å) and three longer (2.08 Å) Rh–O bond lengths. In the second Rh+3.75+ site, Rh+3.75+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are three shorter (2.05 Å) and three longer (2.07 Å) Rh–O bond lengths. In the third Rh+3.75+ site, Rh+3.75+ is bonded to six equivalent O2- atoms to form distorted face-sharing RhO6 octahedra. All Rh–O bond lengths are 2.06 Å. In the fourth Rh+3.75+ site, Rh+3.75+ is bonded to six O2- atoms to form distorted face-sharing RhO6 octahedra. There are three shorter (2.03 Å) and three longer (2.08 Å) Rh–O bond lengths. In the fifth Rh+3.75+ site, Rh+3.75+ is bonded to six equivalent O2- atoms to form face-sharing RhO6 octahedra. All Rh–O bond lengths are 2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ba2+ and two Rh+3.75+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Rh+3.75+ atoms. In the third O2- site, O2- is bonded to four Ba2+ and two Rh+3.75+ atoms to form a mixture of distorted face and corner-sharing OBa4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and two Rh+3.75+ atoms.
DOI: 10.17188/1267823
title: Materials Data on Ca2BClO3 by Materials Project

description: Ca2BO3Cl crystallizes in the monoclinic P2_1/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 five O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.45 Å. There are one shorter (2.89 Å) and one longer (3.13 Å) Ca–Cl bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to four O2- and three equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.43 Å. There are two shorter (2.93 Å) and one longer (3.05 Å) Ca–Cl bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one 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 three Ca2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. Cl1- is bonded in a 5-coordinate geometry to five Ca2+ atoms.
DOI: 10.17188/1267824
title: Materials Data on Ba3Tb2(PS4)4 by Materials Project

description: Ba3Tb2(PS4)4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.64 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.30–3.45 Å. Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.77–3.07 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.01–2.07 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.09 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Ba2+, one Tb3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Tb3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two Ba2+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Tb3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Tb3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Tb3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Ba2+, one Tb3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to three Ba2+ and one P5+ atom.
DOI: 10.17188/1267825
title: Materials Data on ZrSCl6O by Materials Project

description: ZrSOCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ZrSOCl6 clusters. Zr4+ is bonded to one O2- and five Cl1- atoms to form edge-sharing ZrCl5O octahedra. The Zr–O bond length is 2.39 Å. There are a spread of Zr–Cl bond distances ranging from 2.36–2.62 Å. S4+ is bonded in a trigonal non-coplanar geometry to one O2- and two Cl1- atoms. The S–O bond length is 1.47 Å. Both S–Cl bond lengths are 2.07 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one S4+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Zr4+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom.
DOI: 10.17188/1267826
title: Materials Data on Ba3SrIr2O9 by Materials Project

description: Ba3SrIr2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.12 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.47 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–19°. There are a spread of Sr–O bond distances ranging from 2.38–2.43 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent SrO6 octahedra and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–19°. There are a spread of Ir–O bond distances ranging from 1.95–2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Sr2+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Sr2+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ir5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Sr2+, and one Ir5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two equivalent Ir5+ atoms.
DOI: 10.17188/1267827
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.62 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.64 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1267828
title: Materials Data on Cu3SbS3 by Materials Project

description: Cu3SbS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.28 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.29 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.32 Å. In the fourth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.31 Å. In the fifth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.30 Å. In the sixth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.32 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.52 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.53 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Cu1+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Cu1+ and one Sb3+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Cu1+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Cu1+ and one Sb3+ atom. In the fifth S2- site, S2- is bonded to three Cu1+ and one Sb3+ atom to form distorted corner-sharing SCu3Sb trigonal pyramids. In the sixth S2- site, S2- is bonded to three Cu1+ and one Sb3+ atom to form distorted corner-sharing SCu3Sb tetrahedra.
DOI: 10.17188/1267830
title: Materials Data on TiO2 by Materials Project

description: TiO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.34 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Ti–O bond distances ranging from 1.86–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the fourth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids.