U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CdCoAsHO5 by Materials Project
Abstract
CoCdAsHO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.01–2.17 Å. Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.18–2.72 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There is three shorter (1.73 Å) and one longer (1.75 Å) As–O bond length. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.73 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Co2+, one Cd2+, and one H1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Co2+, two equivalent Cd2+, and one As5+ atom. In the third O2- site, O2- is bonded in amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1195662
- 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; CdCoAsHO5; As-Cd-Co-H-O
- OSTI Identifier:
- 1654761
- DOI:
- https://doi.org/10.17188/1654761
Citation Formats
The Materials Project. Materials Data on CdCoAsHO5 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1654761.
The Materials Project. Materials Data on CdCoAsHO5 by Materials Project. United States. doi:https://doi.org/10.17188/1654761
The Materials Project. 2019.
"Materials Data on CdCoAsHO5 by Materials Project". United States. doi:https://doi.org/10.17188/1654761. https://www.osti.gov/servlets/purl/1654761. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1654761,
title = {Materials Data on CdCoAsHO5 by Materials Project},
author = {The Materials Project},
abstractNote = {CoCdAsHO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.01–2.17 Å. Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.18–2.72 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There is three shorter (1.73 Å) and one longer (1.75 Å) As–O bond length. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.73 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Co2+, one Cd2+, and one H1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Co2+, two equivalent Cd2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, one As5+, and one H1+ atom. In the fourth O2- site, O2- is bonded to two equivalent Co2+, one Cd2+, and one As5+ atom to form distorted corner-sharing OCdCo2As trigonal pyramids.},
doi = {10.17188/1654761},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}