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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
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
BaV2(AsO5)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.91 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.30 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with five AsO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.64–2.22 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with five AsO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.64–2.23 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with five AsO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.64–2.22 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with five AsO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.64–2.22 Å. There are four inequivalent As4+ sites. In the first As4+ site, As4+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As4+ site, As4+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the third As4+ site, As4+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the fourth As4+ site, As4+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, and one As4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and one As4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one V5+, and one As4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and one As4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one As4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one As4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one As4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one As4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, and one As4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one V5+, and one As4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one V5+, and one As4+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, one V5+, and one As4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and one As4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and one As4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and one As4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and one As4+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one V5+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one V5+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one V5+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one V5+ atom.
BaV(AsO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.32 Å. V is bonded to six O atoms to form distorted VO6 octahedra that share corners with five AsO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.65–2.20 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 32–48°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of As–O bond distances ranging from 1.69–1.74 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ba, one V, and one As atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one As atom. In the third O site, O is bonded in a distorted water-like geometry to one Ba and one As atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one V and one As atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one V, and one As atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ba and one As atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Ba, one V, and one As atom. In the eighth O site, O is bonded in a water-like geometry to two equivalent Ba atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Ba, one V, and one As atom. In the tenth O site, O is bonded in a single-bond geometry to two equivalent Ba and one V atom.