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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
Na3V4(Bi10O21)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.86 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent VO4 tetrahedra. There are two shorter (2.30 Å) and four longer (2.69 Å) Na–O bond lengths. There are two inequivalent V+4.75+ sites. In the first V+4.75+ site, V+4.75+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is three shorter (1.74 Å) and one longer (1.76 Å) V–O bond length. In the second V+4.75+ site, V+4.75+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–51°. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. There are six inequivalent Bi+3.10+ sites. In the first Bi+3.10+ site, Bi+3.10+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with two equivalent BiO6 octahedra and a cornercorner with one BiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 63°. There are a spread of Bi–O bond distances ranging from 2.12–2.66 Å. In the second Bi+3.10+ site, Bi+3.10+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Bi–O bond distances ranging from 2.13–2.39 Å. In the third Bi+3.10+ site, Bi+3.10+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.16 Å. In the fourth Bi+3.10+ site, Bi+3.10+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.82 Å. In the fifth Bi+3.10+ site, Bi+3.10+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one BiO6 pentagonal pyramid, corners with three VO4 tetrahedra, a cornercorner with one BiO4 trigonal pyramid, and an edgeedge with one BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.17–2.76 Å. In the sixth Bi+3.10+ site, Bi+3.10+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.73 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and two equivalent Bi+3.10+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi+3.10+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.10+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one V+4.75+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and two equivalent Bi+3.10+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and two Bi+3.10+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and two Bi+3.10+ atoms. In the eighth O2- site, O2- is bonded to two Na1+ and two Bi+3.10+ atoms to form distorted ONa2Bi2 tetrahedra that share corners with four ONa2Bi2 tetrahedra, a cornercorner with one ONaBi3 trigonal pyramid, an edgeedge with one ONa2Bi2 tetrahedra, and an edgeedge with one ONaBi3 trigonal pyramid. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi+3.10+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and two equivalent Bi+3.10+ atoms. In the eleventh O2- site, O2- is bonded to one Na1+ and three Bi+3.10+ atoms to form distorted ONaBi3 trigonal pyramids that share corners with two ONa2Bi2 tetrahedra, corners with two equivalent ONaBi3 trigonal pyramids, and edges with two ONa2Bi2 tetrahedra. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.10+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Bi+3.10+ atoms. In the fourteenth O2- site, O2- is bonded to two equivalent Na1+ and two Bi+3.10+ atoms to form ONa2Bi2 tetrahedra that share corners with four equivalent ONa2Bi2 tetrahedra, corners with two equivalent ONaBi3 trigonal pyramids, an edgeedge with one ONa2Bi2 tetrahedra, and edges with two equivalent ONaBi3 trigonal pyramids.
NaBi3V2O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.98 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 1.71–1.78 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 1.69–1.79 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.89 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.95 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.80 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Bi3+ atoms to form distorted edge-sharing ONaBi3 tetrahedra. In the second O2- site, O2- is bonded to one Na1+ and three Bi3+ atoms to form edge-sharing ONaBi3 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V5+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one V5+, and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one V5+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one V5+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one V5+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Bi3+ atoms.