Materials Data on CaVAsO5 by Materials Project
CaVAsO5 is Esseneite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.80 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.79 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.77 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.77 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.92–2.18 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.92–2.17 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.16 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.16 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–61°. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. In the second As3+ site, As3+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–61°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the third As3+ site, As3+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the fourth As3+ site, As3+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. 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 4-coordinate geometry to one Ca2+, two V5+, and one As3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two V5+, and one As3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two V5+, and one As3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two V5+, and one As3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one As3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one As3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one As3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one As3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V5+, and one As3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V5+, and one As3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V5+, and one As3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V5+, and one As3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V5+, and one As3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V5+, and one As3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V5+, and one As3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V5+, and one As3+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two V5+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two V5+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two V5+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two V5+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1321416
- Report Number(s):
- mvc-5576
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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