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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
Ba3V4ZnO14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.93 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.45 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of V–O bond distances ranging from 1.71–1.83 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–O bond distances ranging from 1.70–1.86 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–O bond distances ranging from 1.69–1.84 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of V–O bond distances ranging from 1.68–1.86 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six VO4 tetrahedra and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.01–2.64 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ba2+ and two V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one V5+, and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two V5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one V5+, and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one V5+, and two equivalent Zn2+ atoms.
BaZnV2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.10 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.69–1.82 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.69–1.82 Å. Zn2+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Zn–O bond lengths are 2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one V5+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, and one Zn2+ 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