cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1271436
title: Materials Data on Ba4Ho(RuO4)3 by Materials Project

description: Ba4Ho(RuO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent HoO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.90–3.13 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one HoO6 octahedra, and faces with six RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.98–3.11 Å. Ho3+ is bonded to six equivalent O2- atoms to form HoO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Ho–O bond lengths are 2.21 Å. There are two inequivalent Ru+4.33+ sites. In the first Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent HoO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (1.95 Å) and three longer (2.06 Å) Ru–O bond lengths. In the second Ru+4.33+ site, Ru+4.33+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent RuO6 octahedra. All Ru–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ho3+, and one Ru+4.33+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms.
DOI: 10.17188/1271437
title: Materials Data on RbIn3F10 by Materials Project

description: RbIn3F10 crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 3.05–3.36 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to seven F1- atoms to form InF7 pentagonal bipyramids that share corners with two equivalent InF6 octahedra, corners with three equivalent InF7 pentagonal bipyramids, and an edgeedge with one InF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 36°. There are a spread of In–F bond distances ranging from 2.10–2.20 Å. In the second In3+ site, In3+ is bonded to seven F1- atoms to form InF7 pentagonal bipyramids that share corners with two equivalent InF6 octahedra, corners with three equivalent InF7 pentagonal bipyramids, and an edgeedge with one InF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 36°. There are a spread of In–F bond distances ranging from 2.11–2.20 Å. In the third In3+ site, In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with two equivalent InF6 octahedra and corners with four InF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 11°. There are four shorter (2.10 Å) and two longer (2.11 Å) In–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two In3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two In3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent In3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two In3+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two In3+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two In3+ atoms.
DOI: 10.17188/1271439
title: Materials Data on KRb2CoF6 (SG:225) 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: 10.17188/1271440
title: Materials Data on In2Ag2GeS6 by Materials Project

description: Ag2In2GeS6 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.59–2.73 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.59–2.76 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra and corners with two equivalent GeS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.52–2.55 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra and corners with two equivalent GeS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.51–2.53 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four InS4 tetrahedra. There are three shorter (2.22 Å) and one longer (2.24 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ag1+ and two In3+ atoms to form distorted corner-sharing SIn2Ag2 tetrahedra. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Ge4+ atom. In the third S2- site, S2- is bonded to two Ag1+ and two In3+ atoms to form distorted corner-sharing SIn2Ag2 tetrahedra. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Ag1+, one In3+, and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Ge4+ atom.
DOI: 10.17188/1271441
title: Materials Data on Cs2Al2P2O9 by Materials Project

description: Cs2Al2P2O9 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Cs2Al2P2O9 sheet oriented in the (0, 0, 1) direction. Cs1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. There are one shorter (3.03 Å) and one longer (3.15 Å) Cs–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.79 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent AlO4 tetrahedra. There is one shorter (1.50 Å) and three longer (1.57 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1271442
title: Materials Data on AsPbClO2 by Materials Project

description: PbAsO2Cl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.09 Å. There are a spread of Pb–Cl bond distances ranging from 2.83–3.54 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to three O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.81 Å. There are a spread of Pb–Cl bond distances ranging from 2.92–3.39 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.77 Å) and two longer (1.87 Å) As–O bond length. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.78–1.87 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Pb2+ and two As3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and two As3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pb2+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pb2+ and one As3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.
DOI: 10.17188/1271443
title: Materials Data on K2Zn(GeO3)2 by Materials Project

description: K2Zn(GeO3)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.37 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra. There is two shorter (1.97 Å) and two longer (2.00 Å) Zn–O bond length. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.83 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Zn2+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Zn2+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four equivalent K1+ and two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent K1+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1271444
title: Materials Data on NaMgF3 by Materials Project

description: NaMgF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent F1- atoms to form NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, and faces with eight equivalent MgF6 octahedra. All Na–F bond lengths are 2.79 Å. Mg2+ is bonded to six equivalent F1- atoms to form MgF6 octahedra that share corners with six equivalent MgF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–F bond lengths are 1.98 Å. F1- is bonded in a distorted linear geometry to four equivalent Na1+ and two equivalent Mg2+ atoms.
DOI: 10.17188/1271445
title: Materials Data on U3O8 by Materials Project

description: U3O8 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent U+5.33+ sites. In the first U+5.33+ site, U+5.33+ is bonded to seven O2- atoms to form UO7 pentagonal bipyramids that share corners with four equivalent UO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 4–42°. There are a spread of U–O bond distances ranging from 1.98–2.39 Å. In the second U+5.33+ site, U+5.33+ is bonded to seven O2- atoms to form UO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, corners with three UO7 pentagonal bipyramids, an edgeedge with one UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of U–O bond distances ranging from 2.07–2.41 Å. In the third U+5.33+ site, U+5.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing UO6 octahedra. There are four shorter (2.12 Å) and two longer (2.19 Å) U–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three U+5.33+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two U+5.33+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three U+5.33+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two U+5.33+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent U+5.33+ atoms.
DOI: 10.17188/1271446
title: Materials Data on InHSeO4 by Materials Project

description: InHSeO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of In–O bond distances ranging from 2.12–2.27 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of In–O bond distances ranging from 2.12–2.27 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 1.71–1.80 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 1.70–1.80 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two In3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two In3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent In3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two equivalent In3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom.
DOI: 10.17188/1271447
title: Materials Data on KNbSi2O7 by Materials Project

description: KNbSi2O7 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.90–3.27 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.80–2.30 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.81–2.36 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 NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There is three shorter (1.62 Å) and one longer (1.66 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 equivalent NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Nb5+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Nb5+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms.
DOI: 10.17188/1271448
title: Materials Data on P3S3N6F5 (SG:61) 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: 10.17188/1271449
title: Materials Data on CdSb6(S2I)4 by Materials Project

description: CdSb6(S2I)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with two equivalent SbS4I square pyramids and edges with four SbS4I square pyramids. There are a spread of Cd–S bond distances ranging from 2.71–2.84 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to four S2- and one I1- atom to form distorted SbS4I square pyramids that share a cornercorner with one CdS6 octahedra, an edgeedge with one CdS6 octahedra, and edges with three SbS4I square pyramids. The corner-sharing octahedral tilt angles are 19°. There are a spread of Sb–S bond distances ranging from 2.51–3.21 Å. The Sb–I bond length is 3.01 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four S2- and two equivalent I1- atoms. There are a spread of Sb–S bond distances ranging from 2.53–3.32 Å. There are one shorter (3.15 Å) and one longer (3.61 Å) Sb–I bond lengths. In the third Sb3+ site, Sb3+ is bonded to three S2- and two I1- atoms to form distorted SbS3I2 square pyramids that share an edgeedge with one CdS6 octahedra and edges with two equivalent SbS4I square pyramids. There are one shorter (2.48 Å) and two longer (2.59 Å) Sb–S bond lengths. There are one shorter (3.44 Å) and one longer (3.46 Å) Sb–I bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to one Cd2+ and two Sb3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cd2+ and three Sb3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Cd2+ and three Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two Sb3+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to three Sb3+ atoms.
DOI: 10.17188/1271450
title: Materials Data on GdP4H4NO12 by Materials Project

description: Gd(PO3)4NH4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules and one Gd(PO3)4 framework. In the Gd(PO3)4 framework, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.52 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one P5+ atom.
DOI: 10.17188/1271451
title: Materials Data on SnO2 by Materials Project

description: SnO2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Sn4+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing SnO7 pentagonal bipyramids. There are a spread of Sn–O bond distances ranging from 2.07–2.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Sn4+ atoms. In the second O2- site, O2- is bonded to four equivalent Sn4+ atoms to form a mixture of distorted corner and edge-sharing OSn4 tetrahedra.