cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1721948
title: Materials Data on Ti15NbO32 by Materials Project

description: Ti15NbO32 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–28°. There are a spread of Ti–O bond distances ranging from 1.93–2.06 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent NbO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. In the fifth 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 24°. There is four shorter (1.96 Å) and two longer (2.01 Å) Ti–O bond length. Nb4+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent TiO6 octahedra and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are four shorter (1.98 Å) and two longer (2.03 Å) Nb–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti4+ and one Nb4+ atom. 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 distorted T-shaped geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ti4+ and one Nb4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms.
DOI: 10.17188/1721949
title: Materials Data on K2NaAl3F12 by Materials Project

description: K2NaAl3F12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.63–3.16 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.77–2.96 Å. Na1+ is bonded in a 7-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.41 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of Al–F bond distances ranging from 1.78–1.86 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of Al–F bond distances ranging from 1.76–1.87 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one K1+, one Na1+, and one Al3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Na1+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+, one Na1+, and one Al3+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Al3+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Na1+, and one Al3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Al3+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Al3+ atoms.
DOI: 10.17188/1721950
title: Materials Data on V6H4O13 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: 10.17188/1721951
title: Materials Data on NaMoO2 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: 10.17188/1721952
title: Materials Data on KCu3P3(O4F3)2 by Materials Project

description: KCu3P3(O4F3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to four O2- and six F1- atoms. There are two shorter (2.73 Å) and two longer (3.08 Å) K–O bond lengths. There are four shorter (3.01 Å) and two longer (3.22 Å) K–F bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- and two equivalent F1- atoms to form distorted CuO4F2 octahedra that share corners with three CuO4F2 octahedra, corners with four PO2F2 tetrahedra, and a faceface with one CuO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Cu–O bond distances ranging from 1.97–2.01 Å. There are one shorter (2.16 Å) and one longer (2.50 Å) Cu–F bond lengths. In the second Cu2+ site, Cu2+ is bonded to four O2- and two equivalent F1- atoms to form distorted CuO4F2 octahedra that share corners with two equivalent CuO4F2 octahedra, corners with four equivalent PO3F tetrahedra, and faces with two equivalent CuO4F2 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.06 Å) and two longer (2.45 Å) Cu–O bond lengths. Both Cu–F bond lengths are 1.88 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two equivalent O2- and two equivalent F1- atoms to form PO2F2 tetrahedra that share corners with two equivalent CuO4F2 octahedra. The corner-sharing octahedral tilt angles are 41°. Both P–O bond lengths are 1.49 Å. Both P–F bond lengths are 1.58 Å. In the second P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with five CuO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There is two shorter (1.52 Å) and one longer (1.54 Å) P–O bond length. The P–F bond length is 1.61 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cu2+, and one P5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to three Cu2+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one K1+ and one P5+ atom.
DOI: 10.17188/1721953
title: Materials Data on LaLuTl2 by Materials Project

description: LuLaTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Lu–Tl bond lengths are 3.35 Å. La is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All La–Tl bond lengths are 3.35 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent La atoms.
DOI: 10.17188/1721954
title: Materials Data on Sm2In8Co by Materials Project

description: Sm2CoIn8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm is bonded to twelve In atoms to form SmIn12 cuboctahedra that share corners with eight equivalent SmIn12 cuboctahedra, edges with twelve InSm4In8 cuboctahedra, faces with five equivalent SmIn12 cuboctahedra, and faces with eight InSm4In8 cuboctahedra. There are a spread of Sm–In bond distances ranging from 3.26–3.31 Å. Co is bonded in a body-centered cubic geometry to eight In atoms. All Co–In bond lengths are 2.73 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven In atoms. There are a spread of In–In bond distances ranging from 2.86–3.29 Å. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven In atoms. There are one shorter (2.86 Å) and two longer (3.23 Å) In–In bond lengths. In the third In site, In is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven In atoms. Both In–Sm bond lengths are 3.26 Å. There are two shorter (3.23 Å) and four longer (3.29 Å) In–In bond lengths. In the fourth In site, In is bonded to four equivalent Sm and eight In atoms to form distorted InSm4In8 cuboctahedra that share corners with four equivalent InSm4In8 cuboctahedra, edges with eight equivalent SmIn12 cuboctahedra, edges with eight equivalent InSm4In8 cuboctahedra, faces with four equivalent SmIn12 cuboctahedra, and faces with twelve InSm4In8 cuboctahedra. There are four shorter (3.29 Å) and four longer (3.35 Å) In–In bond lengths. In the fifth In site, In is bonded to four equivalent Sm and eight In atoms to form distorted InSm4In8 cuboctahedra that share corners with eight equivalent InSm4In8 cuboctahedra, edges with four equivalent SmIn12 cuboctahedra, edges with eight equivalent InSm4In8 cuboctahedra, faces with four equivalent SmIn12 cuboctahedra, and faces with nine InSm4In8 cuboctahedra.
DOI: 10.17188/1721955
title: Materials Data on Sm(AlBr4)3 by Materials Project

description: Sm(AlBr4)3 crystallizes in the trigonal P3_121 space group. The structure is one-dimensional and consists of one Sm(AlBr4)3 ribbon oriented in the (0, 0, 1) direction. Sm3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.95–3.14 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Al–Br bond distances ranging from 2.27–2.41 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. All Al–Br bond lengths are 2.34 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Sm3+ and one Al3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Sm3+ and one Al3+ atom. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to one Sm3+ and one Al3+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Sm3+ and one Al3+ atom.
DOI: 10.17188/1721956
title: Materials Data on Cs2TlSbF6 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: 10.17188/1721957
title: Materials Data on YbTlCu4 by Materials Project

description: YbTlCu4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to twelve equivalent Cu and four equivalent Tl atoms. All Yb–Cu bond lengths are 2.99 Å. All Yb–Tl bond lengths are 3.13 Å. Cu is bonded to three equivalent Yb, six equivalent Cu, and three equivalent Tl atoms to form a mixture of face, edge, and corner-sharing CuYb3Tl3Cu6 cuboctahedra. There are three shorter (2.55 Å) and three longer (2.56 Å) Cu–Cu bond lengths. All Cu–Tl bond lengths are 3.00 Å. Tl is bonded in a 4-coordinate geometry to four equivalent Yb and twelve equivalent Cu atoms.
DOI: 10.17188/1721958
title: Materials Data on ZnO by Materials Project

description: ZnO is beta beryllia structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent O2- atoms to form a mixture of edge and corner-sharing ZnO4 tetrahedra. There are two shorter (1.97 Å) and two longer (2.04 Å) Zn–O bond lengths. O2- is bonded to four equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OZn4 tetrahedra.
DOI: 10.17188/1721959
title: Materials Data on HC2SClOF2 by Materials Project

description: COHS1CClF2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight chlorodifluoromethane molecules, eight formaldehyde molecules, and eight hydrogen sulfide molecules.
DOI: 10.17188/1721960
title: Materials Data on NaTh3F13 by Materials Project

description: NaTh3F13 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to four F1- atoms to form distorted corner-sharing NaF4 trigonal pyramids. There are one shorter (2.02 Å) and three longer (2.56 Å) Na–F bond lengths. Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.32–2.64 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Na1+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Th4+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Th4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Th4+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Th4+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Th4+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Th4+ atoms.
DOI: 10.17188/1721961
title: Materials Data on DyTl(MoO4)2 by Materials Project

description: DyTl(MoO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.30–2.56 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–2.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+, one Mo6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Dy3+ and one Mo6+ atom.
DOI: 10.17188/1721962
title: Materials Data on TmBiTe3 by Materials Project

description: TmBiTe3 is Calaverite-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three TmBiTe3 sheets oriented in the (0, 0, 1) direction. Tm3+ is bonded to six Te2- atoms to form TmTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with three equivalent BiTe6 octahedra, and edges with six equivalent TmTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.99 Å) and three longer (3.17 Å) Tm–Te bond lengths. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent TmTe6 octahedra, edges with three equivalent TmTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (3.06 Å) and three longer (3.35 Å) Bi–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Tm3+ and three equivalent Bi3+ atoms to form distorted edge-sharing TeTm3Bi3 octahedra. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Tm3+ atoms.
DOI: 10.17188/1721963
title: Materials Data on Fe5O7F3 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: 10.17188/1721964
title: Materials Data on K3HS3O11 by Materials Project

description: K3HS3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.33 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.21 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.22 Å. H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.61 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There is three shorter (1.46 Å) and one longer (1.68 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.67 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two S6+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one H1+, and one S6+ atom.
DOI: 10.17188/1721965
title: Materials Data on SrPrMgRuO6 by Materials Project

description: SrMgPrRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.81 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Mg–O bond distances ranging from 2.08–2.11 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.82 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Ru–O bond distances ranging from 1.97–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Mg2+, one Pr3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Mg2+, one Pr3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Mg2+, one Pr3+, and one Ru5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Mg2+, two equivalent Pr3+, and one Ru5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Mg2+, one Pr3+, and one Ru5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Mg2+, two equivalent Pr3+, and one Ru5+ atom.
DOI: 10.17188/1721966
title: Materials Data on As4N2Cl2O7 by Materials Project

description: N2As4O7Cl2 crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of two hydrochloric acid molecules; one As4O7 sheet oriented in the (0, 0, 1) direction; and one N2 sheet oriented in the (0, 0, 1) direction. In the As4O7 sheet, As5+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All As–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent As5+ and two equivalent O2- atoms. Both O–O bond lengths are 3.12 Å. In the second O2- site, O2- is bonded to twelve equivalent O2- atoms to form edge-sharing OO12 cuboctahedra. In the N2 sheet, N2- is bonded in a distorted trigonal planar geometry to three equivalent N2- atoms. All N–N bond lengths are 3.08 Å.
DOI: 10.17188/1721967
title: Materials Data on Sn(WO3)3 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