U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CoAs3OF18 by Materials Project
Abstract
(CoAs3F18)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four water molecules and one CoAs3F18 framework. In the CoAs3F18 framework, Co is bonded to six F atoms to form CoF6 octahedra that share corners with six AsF6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Co–F bond distances ranging from 1.96–2.00 Å. There are two inequivalent As sites. In the first As site, As is bonded to six F atoms to form AsF6 octahedra that share corners with two equivalent CoF6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of As–F bond distances ranging from 1.73–1.87 Å. In the second As site, As is bonded to six F atoms to form AsF6 octahedra that share corners with two equivalent CoF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of As–F bond distances ranging from 1.73–1.86 Å. There are eleven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site,more »
- Publication Date:
- Other Number(s):
- mp-1204225
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; As-Co-F-O; CoAs3OF18; crystal structure
- OSTI Identifier:
- 1680971
- DOI:
- https://doi.org/10.17188/1680971
Citation Formats
Materials Data on CoAs3OF18 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1680971.
Materials Data on CoAs3OF18 by Materials Project. United States. doi:https://doi.org/10.17188/1680971
2020.
"Materials Data on CoAs3OF18 by Materials Project". United States. doi:https://doi.org/10.17188/1680971. https://www.osti.gov/servlets/purl/1680971. Pub date:Fri Jun 05 04:00:00 UTC 2020
@article{osti_1680971,
title = {Materials Data on CoAs3OF18 by Materials Project},
abstractNote = {(CoAs3F18)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four water molecules and one CoAs3F18 framework. In the CoAs3F18 framework, Co is bonded to six F atoms to form CoF6 octahedra that share corners with six AsF6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Co–F bond distances ranging from 1.96–2.00 Å. There are two inequivalent As sites. In the first As site, As is bonded to six F atoms to form AsF6 octahedra that share corners with two equivalent CoF6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of As–F bond distances ranging from 1.73–1.87 Å. In the second As site, As is bonded to six F atoms to form AsF6 octahedra that share corners with two equivalent CoF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of As–F bond distances ranging from 1.73–1.86 Å. There are eleven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Co and one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In the seventh F site, F is bonded in a single-bond geometry to one As atom. In the eighth F site, F is bonded in a single-bond geometry to one As atom. In the ninth F site, F is bonded in a bent 150 degrees geometry to one Co and one As atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to one Co and one As atom. In the eleventh F site, F is bonded in a single-bond geometry to one As atom.},
doi = {10.17188/1680971},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}