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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
Sr3V3BiO12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.35–3.04 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.36–3.18 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.70–1.78 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.68–1.79 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.41–2.48 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one V5+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Sr2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+, one V5+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one V5+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one V5+ atom.
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
Sr3V3(BiO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.90 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.76 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.97 Å. There are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. In the second V+4.67+ site, V+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the third V+4.67+ site, V+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–1.79 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.88 Å. In the second Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.74 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one V+4.67+, and one Bi4+ atom. In the second O2- site, O2- is bonded to two equivalent Sr2+ and two Bi4+ atoms to form OSr2Bi2 tetrahedra that share a cornercorner with one OSr2VBi tetrahedra and edges with two OSr2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one V+4.67+, and one Bi4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one V+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one V+4.67+, and one Bi4+ atom. In the sixth O2- site, O2- is bonded to two Sr2+ and two Bi4+ atoms to form a mixture of distorted edge and corner-sharing OSr2Bi2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one V+4.67+, and one Bi4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one V+4.67+, and one Bi4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one V+4.67+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one V+4.67+, and one Bi4+ atom. In the eleventh O2- site, O2- is bonded to two Sr2+, one V+4.67+, and one Bi4+ atom to form a mixture of distorted edge and corner-sharing OSr2VBi tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one V+4.67+, and one Bi4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one V+4.67+, and one Bi4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one V+4.67+ atom.