cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1272336
title: Materials Data on Cs2Si2O5 by Materials Project

description: Cs2Si2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.51 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.54 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.56 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.56 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to three Cs1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to three Cs1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Si4+ atom.
DOI: 10.17188/1272337
title: Materials Data on Cs2U3(TeO7)2 by Materials Project

description: Cs2U3(TeO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.36 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, an edgeedge with one UO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of U–O bond distances ranging from 1.84–2.51 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing UO6 octahedra. There are a spread of U–O bond distances ranging from 1.85–2.34 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.91 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two U6+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one U6+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to one U6+ and one Te4+ atom.
DOI: 10.17188/1272338
title: Materials Data on Li6Tb2O7 by Materials Project

description: Li6Tb2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with five equivalent TbO6 octahedra, corners with four LiO5 trigonal bipyramids, an edgeedge with one TbO6 octahedra, an edgeedge with one LiO4 tetrahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–79°. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra, corners with seven LiO5 trigonal bipyramids, edges with four equivalent TbO6 octahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.12–2.32 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with seven LiO5 trigonal bipyramids, edges with four equivalent TbO6 octahedra, edges with two equivalent LiO4 tetrahedra, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.02–2.39 Å. Tb4+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with three equivalent TbO6 octahedra, corners with five equivalent LiO4 tetrahedra, an edgeedge with one TbO6 octahedra, an edgeedge with one LiO4 tetrahedra, and edges with eight LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–28°. There are a spread of Tb–O bond distances ranging from 2.20–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Tb4+ atoms to form OLi4Tb2 octahedra that share corners with six equivalent OLi3Tb2 trigonal bipyramids, edges with eight OLi4Tb2 octahedra, and an edgeedge with one OLi3Tb2 trigonal bipyramid. In the second O2- site, O2- is bonded to three Li1+ and two equivalent Tb4+ atoms to form distorted OLi3Tb2 trigonal bipyramids that share corners with seven OLi4Tb2 octahedra, corners with two equivalent OLi3Tb2 trigonal bipyramids, and edges with six OLi4Tb2 octahedra. The corner-sharing octahedra tilt angles range from 4–79°. In the third O2- site, O2- is bonded to five Li1+ and one Tb4+ atom to form OLi5Tb octahedra that share corners with three equivalent OLi4Tb2 octahedra, a cornercorner with one OLi3Tb2 trigonal bipyramid, edges with seven OLi4Tb2 octahedra, and edges with three equivalent OLi3Tb2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–22°. In the fourth O2- site, O2- is bonded to four Li1+ and two equivalent Tb4+ atoms to form OLi4Tb2 octahedra that share corners with six equivalent OLi5Tb octahedra, edges with six OLi4Tb2 octahedra, and edges with four equivalent OLi3Tb2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–22°.
DOI: 10.17188/1272340
title: Materials Data on CsAsOF4 by Materials Project

description: CsAsOF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to one O2- and ten F1- atoms. The Cs–O bond length is 3.14 Å. There are a spread of Cs–F bond distances ranging from 3.12–3.50 Å. As5+ is bonded to two equivalent O2- and four F1- atoms to form edge-sharing AsO2F4 octahedra. There is one shorter (1.83 Å) and one longer (1.84 Å) As–O bond length. There are a spread of As–F bond distances ranging from 1.80–1.82 Å. O2- is bonded in a distorted L-shaped geometry to one Cs1+ and two equivalent As5+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one As5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one As5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one As5+ atom.
DOI: 10.17188/1272341
title: Materials Data on Ag3F8 by Materials Project

description: Ag(AgF4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ag+2.67+ sites. In the first Ag+2.67+ site, Ag+2.67+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is two shorter (1.96 Å) and two longer (2.00 Å) Ag–F bond length. In the second Ag+2.67+ site, Ag+2.67+ is bonded in a distorted octahedral geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.12–2.58 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ag+2.67+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Ag+2.67+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to two Ag+2.67+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two Ag+2.67+ atoms.
DOI: 10.17188/1272342
title: Materials Data on Cs3ClO by Materials Project

description: Cs3OCl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted single-bond geometry to one O2- and four equivalent Cl1- atoms. The Cs–O bond length is 2.71 Å. There are two shorter (3.64 Å) and two longer (3.65 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to three equivalent O2- and two equivalent Cl1- atoms. All Cs–O bond lengths are 2.99 Å. There are one shorter (3.95 Å) and one longer (4.04 Å) Cs–Cl bond lengths. In the third Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent O2- and three equivalent Cl1- atoms. Both Cs–O bond lengths are 2.94 Å. There are two shorter (3.76 Å) and one longer (3.77 Å) Cs–Cl bond lengths. O2- is bonded to six Cs1+ atoms to form edge-sharing OCs6 octahedra. Cl1- is bonded in a 9-coordinate geometry to nine Cs1+ atoms.
DOI: 10.17188/1272343
title: Materials Data on Cs3Ta5O14 by Materials Project

description: Cs3Ta5O14 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.27–3.42 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 2.86–3.55 Å. In the third Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.79–3.44 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and a cornercorner with one TaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 28–43°. There are a spread of Ta–O bond distances ranging from 1.90–2.20 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with three equivalent TaO5 trigonal bipyramids, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Ta–O bond distances ranging from 1.94–2.27 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of Ta–O bond distances ranging from 1.96–2.07 Å. In the fourth Ta5+ site, Ta5+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with five TaO6 octahedra and an edgeedge with one TaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Ta–O bond distances ranging from 1.85–2.16 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two equivalent Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Ta5+ atoms.
DOI: 10.17188/1272344
title: Materials Data on Cs3AlO3 by Materials Project

description: Cs3AlO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.62 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.81–3.22 Å. In the third Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.81–3.21 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.42 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.94–3.24 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.22 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form edge-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.86 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form edge-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.85 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Al3+ atom.
DOI: 10.17188/1272345
title: Materials Data on Cs2SeO4 by Materials Project

description: Cs2SeO4 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 3.10–3.62 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 3.11–3.58 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Se6+ atom.
DOI: 10.17188/1272347
title: Materials Data on TiF3 by Materials Project

description: TiF3 is alpha Rhenium trioxide structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ti3+ is bonded to six equivalent F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Ti–F bond lengths are 1.97 Å. F1- is bonded in a linear geometry to two equivalent Ti3+ atoms.
DOI: 10.17188/1272348
title: Materials Data on LiSn2(PO4)3 by Materials Project

description: LiSn2P3O12 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.34 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.07 Å) Sn–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–44°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom.
DOI: 10.17188/1272349
title: Materials Data on TlIn5S7 by Materials Project

description: TlIn5S7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Tl1+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.15–3.82 Å. There are five inequivalent In+2.60+ sites. In the first In+2.60+ site, In+2.60+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.64–2.72 Å. In the second In+2.60+ site, In+2.60+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–S bond distances ranging from 2.59–2.82 Å. In the third In+2.60+ site, In+2.60+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of In–S bond distances ranging from 2.56–3.26 Å. In the fourth In+2.60+ site, In+2.60+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–S bond distances ranging from 2.55–2.84 Å. In the fifth In+2.60+ site, In+2.60+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.58 Å) and one longer (2.67 Å) In–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tl1+ and three equivalent In+2.60+ atoms to form distorted STl2In3 trigonal bipyramids that share corners with six SIn5 square pyramids, edges with two SIn5 square pyramids, and edges with four equivalent STl2In3 trigonal bipyramids. In the second S2- site, S2- is bonded to five In+2.60+ atoms to form SIn5 square pyramids that share corners with four equivalent STl2In3 trigonal bipyramids, edges with four equivalent SIn5 square pyramids, and an edgeedge with one STl2In3 trigonal bipyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five In+2.60+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Tl1+ and four In+2.60+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Tl1+ and three In+2.60+ atoms. In the sixth S2- site, S2- is bonded to two equivalent Tl1+ and three In+2.60+ atoms to form a mixture of distorted edge and corner-sharing STl2In3 square pyramids. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+ and three In+2.60+ atoms.
DOI: 10.17188/1272350
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.63 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear 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.
DOI: 10.17188/1272351
title: Materials Data on Yb3Ga5O12 by Materials Project

description: Yb3Ga5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Yb3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.39 Å) and four longer (2.45 Å) Yb–O bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six equivalent O2- atoms to form corner-sharing GaO6 octahedra. All Ga–O bond lengths are 2.00 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. All Ga–O bond lengths are 1.86 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and two Ga3+ atoms.
DOI: 10.17188/1272352
title: Materials Data on Ag2SO4 by Materials Project

description: Ag2SO4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ag1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.83 Å. S6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.50 Å. O2- is bonded in a 1-coordinate geometry to three equivalent Ag1+ and one S6+ atom.
DOI: 10.17188/1272353
title: Materials Data on SiP3RuO11 by Materials Project

description: RuP3SiO11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ru3+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Ru–O bond lengths are 2.06 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There is one shorter (1.59 Å) and three longer (1.63 Å) Si–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent RuO6 octahedra, a cornercorner with one SiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ru3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ru3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms.