Materials Data on Cs2As2OF10 by Materials Project
Abstract
Cs2As2OF10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.19–3.37 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to one O2- and five F1- atoms to form corner-sharing AsOF5 octahedra. The corner-sharing octahedral tilt angles are 47°. The As–O bond length is 1.81 Å. All As–F bond lengths are 1.79 Å. In the second As5+ site, As5+ is bonded to one O2- and five F1- atoms to form corner-sharing AsOF5 octahedra. The corner-sharing octahedral tilt angles are 47°. The As–O bond length is 1.80 Å. There are a spread of As–F bond distances ranging from 1.77–1.81 Å. O2- is bonded in a distorted bent 120 degrees geometry to two As5+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometrymore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-557115
- 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; Cs2As2OF10; As-Cs-F-O
- OSTI Identifier:
- 1269704
- DOI:
- https://doi.org/10.17188/1269704
Citation Formats
The Materials Project. Materials Data on Cs2As2OF10 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1269704.
The Materials Project. Materials Data on Cs2As2OF10 by Materials Project. United States. doi:https://doi.org/10.17188/1269704
The Materials Project. 2020.
"Materials Data on Cs2As2OF10 by Materials Project". United States. doi:https://doi.org/10.17188/1269704. https://www.osti.gov/servlets/purl/1269704. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1269704,
title = {Materials Data on Cs2As2OF10 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2As2OF10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.19–3.37 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to one O2- and five F1- atoms to form corner-sharing AsOF5 octahedra. The corner-sharing octahedral tilt angles are 47°. The As–O bond length is 1.81 Å. All As–F bond lengths are 1.79 Å. In the second As5+ site, As5+ is bonded to one O2- and five F1- atoms to form corner-sharing AsOF5 octahedra. The corner-sharing octahedral tilt angles are 47°. The As–O bond length is 1.80 Å. There are a spread of As–F bond distances ranging from 1.77–1.81 Å. O2- is bonded in a distorted bent 120 degrees geometry to two As5+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one As5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one As5+ atom.},
doi = {10.17188/1269704},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}