Materials Data on Ca2As2O7 by Materials Project
Abstract
Ca2As2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six equivalent AsO4 tetrahedra and edges with three equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.42 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six equivalent CaO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–60°. There is three shorter (1.70 Å) and one longer (1.77 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one As5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent As5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one As5+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-6929
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Ca2As2O7; As-Ca-O
- OSTI Identifier:
- 1282264
- DOI:
- https://doi.org/10.17188/1282264
Citation Formats
The Materials Project. Materials Data on Ca2As2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1282264.
The Materials Project. Materials Data on Ca2As2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1282264
The Materials Project. 2020.
"Materials Data on Ca2As2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1282264. https://www.osti.gov/servlets/purl/1282264. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1282264,
title = {Materials Data on Ca2As2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2As2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six equivalent AsO4 tetrahedra and edges with three equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.42 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six equivalent CaO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–60°. There is three shorter (1.70 Å) and one longer (1.77 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one As5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent As5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one As5+ atom.},
doi = {10.17188/1282264},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 16 00:00:00 EDT 2020},
month = {Thu Jul 16 00:00:00 EDT 2020}
}