cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1272020
title: Materials Data on BaNa2Ti2(Si2O7)2 by Materials Project

description: Na2BaTi2(Si2O7)2 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.72 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–3.07 Å. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four SiO4 tetrahedra, edges with four SiO4 tetrahedra, faces with two equivalent BaO12 cuboctahedra, and faces with two equivalent TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–3.37 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent SiO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are a spread of Ti–O bond distances ranging from 1.73–2.42 Å. In the second 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 1.72–2.38 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 a cornercorner with one BaO12 cuboctahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 27–45°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one BaO12 cuboctahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Ba2+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to one Ba2+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ti4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ti4+, and one Si4+ atom.
DOI: 10.17188/1272021
title: Materials Data on NaZr2MnF11 by Materials Project

description: NaZr2MnF11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent ZrF7 pentagonal bipyramids, edges with two equivalent MnF6 octahedra, and edges with four equivalent ZrF7 pentagonal bipyramids. There are a spread of Na–F bond distances ranging from 2.25–2.80 Å. Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share a cornercorner with one NaF8 hexagonal bipyramid, corners with three equivalent MnF6 octahedra, a cornercorner with one ZrF7 pentagonal bipyramid, edges with two equivalent NaF8 hexagonal bipyramids, and an edgeedge with one ZrF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 6–33°. There are a spread of Zr–F bond distances ranging from 1.99–2.18 Å. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent ZrF7 pentagonal bipyramids and edges with two equivalent NaF8 hexagonal bipyramids. There are two shorter (2.14 Å) and four longer (2.15 Å) Mn–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one Mn2+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Mn2+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to one Na1+ and one Zr4+ atom.
DOI: 10.17188/1272022
title: Materials Data on TiSCl6O by Materials Project

description: TiSOCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two TiSOCl6 clusters. Ti4+ is bonded to one O2- and five Cl1- atoms to form edge-sharing TiCl5O octahedra. The Ti–O bond length is 2.37 Å. There are a spread of Ti–Cl bond distances ranging from 2.21–2.49 Å. S4+ is bonded in a trigonal non-coplanar geometry to one O2- and two Cl1- atoms. The S–O bond length is 1.46 Å. Both S–Cl bond lengths are 2.08 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ 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 Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the sixth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ti4+ atoms.
DOI: 10.17188/1272023
title: Materials Data on Cs2UP2O9 by Materials Project

description: Cs2UP2O9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.47 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.74 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.31 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one U6+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two equivalent P5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one U6+, and one P5+ atom.
DOI: 10.17188/1272024
title: Materials Data on TiNb3Cl7O2 by Materials Project

description: TiNb3O2Cl7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to two equivalent O2- and four Cl1- atoms to form distorted TiCl4O2 octahedra that share corners with two equivalent NbCl4O square pyramids, edges with two equivalent TiCl4O2 octahedra, and edges with two equivalent NbCl3O2 square pyramids. Both Ti–O bond lengths are 1.86 Å. There are two shorter (2.44 Å) and two longer (2.59 Å) Ti–Cl bond lengths. In the second Ti4+ site, Ti4+ is bonded to two equivalent O2- and four Cl1- atoms to form TiCl4O2 octahedra that share corners with two equivalent NbCl4O square pyramids, edges with two equivalent TiCl4O2 octahedra, and edges with two equivalent NbCl3O2 square pyramids. Both Ti–O bond lengths are 2.01 Å. There are two shorter (2.44 Å) and two longer (2.47 Å) Ti–Cl bond lengths. There are three inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to one O2- and four Cl1- atoms to form distorted NbCl4O square pyramids that share a cornercorner with one TiCl4O2 octahedra and corners with five NbCl4O square pyramids. The corner-sharing octahedral tilt angles are 26°. The Nb–O bond length is 2.04 Å. There are a spread of Nb–Cl bond distances ranging from 2.44–2.63 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to one O2- and four Cl1- atoms to form distorted NbCl4O square pyramids that share a cornercorner with one TiCl4O2 octahedra and corners with five NbCl4O square pyramids. The corner-sharing octahedral tilt angles are 20°. The Nb–O bond length is 2.06 Å. There are a spread of Nb–Cl bond distances ranging from 2.45–2.65 Å. In the third Nb+2.33+ site, Nb+2.33+ is bonded to two O2- and three Cl1- atoms to form distorted NbCl3O2 square pyramids that share corners with four NbCl4O square pyramids and edges with two TiCl4O2 octahedra. There are one shorter (2.09 Å) and one longer (2.10 Å) Nb–O bond lengths. There are a spread of Nb–Cl bond distances ranging from 2.48–2.67 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two Nb+2.33+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb+2.33+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Nb+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ti4+ and one Nb+2.33+ atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ti4+ atoms. In the eighth Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Nb+2.33+ atoms.
DOI: 10.17188/1272025
title: Materials Data on V3CdO7 (SG:62) 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: 10.17188/1272026
title: Materials Data on Ca(ClO2)2 by Materials Project

description: Ca(O2Cl)2 crystallizes in the orthorhombic Ccce space group. The structure is two-dimensional and consists of two Ca(O2Cl)2 sheets oriented in the (0, 1, 0) direction. Ca is bonded in a 8-coordinate geometry to eight equivalent O atoms. All Ca–O bond lengths are 2.51 Å. O is bonded in a trigonal planar geometry to two equivalent Ca and one Cl atom. The O–Cl bond length is 1.58 Å. Cl is bonded in a water-like geometry to two equivalent O atoms.
DOI: 10.17188/1272027
title: Materials Data on F2 by Materials Project

description: F2 is beta oxygen structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four fluorine molecules. F is bonded in a single-bond geometry to one F atom. The F–F bond length is 1.43 Å.
DOI: 10.17188/1272028
title: Materials Data on NaClO4 by Materials Project

description: NaClO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.57–2.71 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Na and one Cl atom. The O–Cl bond length is 1.45 Å. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Na and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1272029
title: Materials Data on K3Bi2(AsO4)3 by Materials Project

description: K3Bi2(AsO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.08 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.08 Å. In the third K1+ site, K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with six AsO4 tetrahedra, and edges with two equivalent KO6 octahedra. The corner-sharing octahedral tilt angles are 81°. There are a spread of K–O bond distances ranging from 2.70–2.86 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one KO6 octahedra, corners with six AsO4 tetrahedra, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 81°. There are a spread of Bi–O bond distances ranging from 2.27–2.58 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent KO6 octahedra and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–66°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent KO6 octahedra and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There is two shorter (1.71 Å) and two longer (1.75 Å) As–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Bi3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Bi3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Bi3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Bi3+, and one As5+ atom.
DOI: 10.17188/1272030
title: Materials Data on S by Materials Project

description: S is alpha-like structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of eight S clusters. there are eleven inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the second S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the third S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.05 Å) and one longer (2.09 Å) S–S bond lengths. In the fourth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.06 Å. In the fifth S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.04 Å) and one longer (2.08 Å) S–S bond lengths. In the sixth S site, S is bonded in a water-like geometry to two S atoms. In the seventh S site, S is bonded in a water-like geometry to two S atoms. In the eighth S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.04 Å) and one longer (2.11 Å) S–S bond lengths. In the ninth S site, S is bonded in a water-like geometry to two S atoms. In the tenth S site, S is bonded in a water-like geometry to two S atoms. In the eleventh S site, S is bonded in a water-like geometry to two S atoms.
DOI: 10.17188/1272031
title: Materials Data on CuMoO4 (SG:2) 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: 10.17188/1272033
title: Materials Data on Pr10S19 by Materials Project

description: Pr10S19 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Pr+3.80+ sites. In the first Pr+3.80+ site, Pr+3.80+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Pr–S bond distances ranging from 2.92–3.01 Å. In the second Pr+3.80+ site, Pr+3.80+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.88–3.14 Å. In the third Pr+3.80+ site, Pr+3.80+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Pr–S bond distances ranging from 2.92–3.20 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pr+3.80+ atoms to form a mixture of distorted edge and corner-sharing SPr5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Pr+3.80+ atoms to form a mixture of distorted edge and corner-sharing SPr5 trigonal bipyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Pr+3.80+ and one S2- atom. The S–S bond length is 2.16 Å. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr+3.80+ and one S2- atom. In the fifth S2- site, S2- is bonded to five Pr+3.80+ atoms to form a mixture of distorted edge and corner-sharing SPr5 trigonal bipyramids. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Pr+3.80+ atoms.
DOI: 10.17188/1272034
title: Materials Data on K4Mn3F12 by Materials Project

description: K4Mn3F12 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. K1+ is bonded to twelve F1- atoms to form distorted KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with six MnF6 octahedra. There are a spread of K–F bond distances ranging from 2.86–3.19 Å. There are two inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent MnF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.11 Å) and two longer (2.13 Å) Mn–F bond lengths. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with three equivalent MnF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–F bond distances ranging from 1.87–2.15 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to four equivalent K1+ and two Mn+2.67+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Mn+2.67+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two Mn+2.67+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Mn+2.67+ atom.
DOI: 10.17188/1272035
title: Materials Data on GaRe(Cl3O)2 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: 10.17188/1272037
title: Materials Data on NbBi4BrO8 by Materials Project

description: Bi4NbO8Br crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of Nb–O bond distances ranging from 1.89–2.22 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.32 Å. There are a spread of Bi–Br bond distances ranging from 3.50–3.58 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.81 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.33 Å. There are a spread of Bi–Br bond distances ranging from 3.48–3.60 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.81 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Bi3+ atom. Br1- is bonded in a distorted body-centered cubic geometry to eight Bi3+ atoms.
DOI: 10.17188/1272038
title: Materials Data on CsOsNO3 by Materials Project

description: CsOsNO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to two equivalent N3- and eight O2- atoms. There are one shorter (3.40 Å) and one longer (3.52 Å) Cs–N bond lengths. There are a spread of Cs–O bond distances ranging from 3.20–3.44 Å. Os8+ is bonded in a tetrahedral geometry to one N3- and three O2- atoms. The Os–N bond length is 1.70 Å. There is one shorter (1.76 Å) and two longer (1.77 Å) Os–O bond length. N3- is bonded in a single-bond geometry to two equivalent Cs1+ and one Os8+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Os8+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Os8+ atom.