cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1270268
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.68 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 1.63–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing SiO4 tetrahedra. There is three shorter (1.66 Å) and one longer (1.70 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in an L-shaped geometry to two equivalent Si4+ atoms. There is one shorter (1.67 Å) and one longer (1.68 Å) O–Si bond length. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in an L-shaped geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. The O–Si bond length is 1.64 Å. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. There is one shorter (1.63 Å) and one longer (1.64 Å) O–Si bond length. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. The O–Si bond length is 1.65 Å. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. The O–Si bond length is 1.64 Å. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. The O–Si bond length is 1.65 Å. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in an L-shaped geometry to two equivalent Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. The O–Si bond length is 1.66 Å. In the fifteenth O2- site, O2- is bonded in an L-shaped geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1270269
title: Materials Data on Bi5BrO7 by Materials Project

description: Bi5O7Br crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Br1- atom. There are a spread of Bi–O bond distances ranging from 2.14–2.70 Å. The Bi–Br bond length is 3.71 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and two equivalent Br1- atoms. There are two shorter (2.22 Å) and two longer (2.25 Å) Bi–O bond lengths. There are one shorter (3.42 Å) and one longer (3.71 Å) Bi–Br bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Bi–O bond distances ranging from 2.19–2.64 Å. The Bi–Br bond length is 3.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Bi3+ and one Br1- atom. The O–Br bond length is 3.62 Å. Br1- is bonded in a 8-coordinate geometry to six Bi3+ and two equivalent O2- atoms.
DOI: 10.17188/1270270
title: Materials Data on Ce3CuGeS7 by Materials Project

description: Ce3CuGeS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.17 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.25 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.25 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Ce3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ce3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Ce3+ and one Cu1+ atom.
DOI: 10.17188/1270271
title: Materials Data on Rb2Ag4Pd3(NO2)12 by Materials Project

description: (RbAg2(NO2)6)2(Pd)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of six palladium molecules and one RbAg2(NO2)6 framework. In the RbAg2(NO2)6 framework, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.36 Å. There are two inequivalent Ag+1.50+ sites. In the first Ag+1.50+ site, Ag+1.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.52 Å. In the second Ag+1.50+ site, Ag+1.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.61 Å. There are six inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. In the second N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. In the third N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the fourth N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the fifth N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. In the sixth N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one N+2.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Ag+1.50+, and one N+2.33+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Ag+1.50+, and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N+2.33+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Ag+1.50+, and one N+2.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N+2.33+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ag+1.50+ and one N+2.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one N+2.33+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag+1.50+ and one N+2.33+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Ag+1.50+, and one N+2.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Ag+1.50+, and one N+2.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Ag+1.50+, and one N+2.33+ atom.
DOI: 10.17188/1270272
title: Materials Data on PW5O17 (SG:19) 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: 10.17188/1270273
title: Materials Data on K4SnSb2F14 by Materials Project

description: K4SnSb2F14 crystallizes in the triclinic P-1 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 2.70–3.03 Å. In the second K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of K–F bond distances ranging from 2.67–3.25 Å. Sn4+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.01 Å) and two longer (2.02 Å) Sn–F bond lengths. Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.11 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two K1+ and one Sn4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sn4+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and one Sb3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Sn4+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom.
DOI: 10.17188/1270274
title: Materials Data on BaLi2SiO4 by Materials Project

description: Li2BaSiO4 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four SiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.90–2.19 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one SiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.21 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.25 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 three equivalent LiO4 tetrahedra and corners with three equivalent LiO4 trigonal pyramids. There is one shorter (1.65 Å) and three 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 six equivalent LiO4 tetrahedra and edges with three equivalent LiO4 trigonal pyramids. There is three shorter (1.65 Å) and one longer (1.70 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, three equivalent Ba2+, and one Si4+ atom. In the third O2- site, O2- is bonded to three equivalent Ba2+ and one Si4+ atom to form distorted corner-sharing OBa3Si tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, two equivalent Ba2+, and one Si4+ atom.
DOI: 10.17188/1270275
title: Materials Data on Li2O2 by Materials Project

description: Li2O2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to four equivalent O atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There is three shorter (1.97 Å) and one longer (2.02 Å) Li–O bond length. O is bonded in a 5-coordinate geometry to four equivalent Li and one O atom. The O–O bond length is 1.52 Å.
DOI: 10.17188/1270276
title: Materials Data on TaBi4ClO8 by Materials Project

description: Bi4TaO8Cl crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.95 Å) and two longer (2.02 Å) Ta–O bond length. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.83 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.24 Å. All Bi–Cl bond lengths are 3.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ta5+ and four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Bi3+ atoms.
DOI: 10.17188/1270277
title: Materials Data on KNaPrNbO5 by Materials Project

description: KNaPrNbO5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All K–O bond lengths are 2.92 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent NbO5 trigonal bipyramids. There are one shorter (2.31 Å) and four longer (2.34 Å) Na–O bond lengths. Pr3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pr–O bond lengths are 2.52 Å. Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share corners with five equivalent NaO5 trigonal bipyramids. There is one shorter (1.87 Å) and four longer (1.99 Å) Nb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Pr3+, and one Nb5+ atom. In the second O2- site, O2- is bonded to four equivalent K1+, one Na1+, and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OK4NaNb octahedra. The corner-sharing octahedral tilt angles are 11°.
DOI: 10.17188/1270279
title: Materials Data on K3U3Si2O13 by Materials Project

description: K3U3Si2O13 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.93–3.35 Å. U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent UO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–36°. There are a spread of U–O bond distances ranging from 2.12–2.22 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent UO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 25°. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to three equivalent K1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent K1+ and two equivalent U5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one U5+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent U5+ atoms.
DOI: 10.17188/1270280
title: Materials Data on SrBi2B2O7 by Materials Project

description: SrBi2B2O7 crystallizes in the hexagonal P6_3 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 2.56–2.73 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are two inequivalent Bi3+ sites. In the first 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 2.18–2.94 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 2.18–2.93 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one B3+, and three Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one B3+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one B3+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one B3+, and three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one B3+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one B3+, and one Bi3+ atom.
DOI: 10.17188/1270281
title: Materials Data on K2YNb5O15 by Materials Project

description: K2YNb5O15 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to thirteen O2- atoms. There are a spread of K–O bond distances ranging from 2.90–3.37 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.48 Å) Y–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–36°. There are a spread of Nb–O bond distances ranging from 1.93–2.11 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There are two shorter (1.99 Å) and four longer (2.01 Å) Nb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OY2Nb2 tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Y3+, and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to four equivalent K1+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent K1+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1270282
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1270283
title: Materials Data on V2Se2O9 (SG:14) 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