Materials Data on CaAsO7 by Materials Project
Abstract
CaAsO7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.77 Å. As is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.67–2.06 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ca and one As atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Ca and one As atom. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ca and one As atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one O atom. The O–O bond length is 1.34 Å. Inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1215135
- 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; CaAsO7; As-Ca-O
- OSTI Identifier:
- 1733388
- DOI:
- https://doi.org/10.17188/1733388
Citation Formats
The Materials Project. Materials Data on CaAsO7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1733388.
The Materials Project. Materials Data on CaAsO7 by Materials Project. United States. doi:https://doi.org/10.17188/1733388
The Materials Project. 2020.
"Materials Data on CaAsO7 by Materials Project". United States. doi:https://doi.org/10.17188/1733388. https://www.osti.gov/servlets/purl/1733388. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1733388,
title = {Materials Data on CaAsO7 by Materials Project},
author = {The Materials Project},
abstractNote = {CaAsO7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.77 Å. As is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.67–2.06 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ca and one As atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Ca and one As atom. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ca and one As atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one O atom. The O–O bond length is 1.34 Å. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ca, one As, and one O atom.},
doi = {10.17188/1733388},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}