U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca2As4(Xe3F14)3 by Materials Project
Abstract
Ca2As4(Xe3F14)3 crystallizes in the tetragonal P4/ncc space group. The structure is two-dimensional and consists of two Ca2As4(Xe3F14)3 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.04 Å) and one longer (2.14 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.08 Å) Xe–F bond lengths. In the third Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.04 Å) and one longer (2.13 Å) Xe–F bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Ca–F bond distances ranging from 2.38–2.74 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight F atoms. There are four shorter (2.34 Å) and four longer (2.42 Å) Ca–F bond lengths. As is bonded in an octahedral geometry to six F atoms. There are a spreadmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1202522
- 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; Ca2As4(Xe3F14)3; As-Ca-F-Xe
- OSTI Identifier:
- 1723077
- DOI:
- https://doi.org/10.17188/1723077
Citation Formats
The Materials Project. Materials Data on Ca2As4(Xe3F14)3 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1723077.
The Materials Project. Materials Data on Ca2As4(Xe3F14)3 by Materials Project. United States. doi:https://doi.org/10.17188/1723077
The Materials Project. 2019.
"Materials Data on Ca2As4(Xe3F14)3 by Materials Project". United States. doi:https://doi.org/10.17188/1723077. https://www.osti.gov/servlets/purl/1723077. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1723077,
title = {Materials Data on Ca2As4(Xe3F14)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2As4(Xe3F14)3 crystallizes in the tetragonal P4/ncc space group. The structure is two-dimensional and consists of two Ca2As4(Xe3F14)3 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.04 Å) and one longer (2.14 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.08 Å) Xe–F bond lengths. In the third Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.04 Å) and one longer (2.13 Å) Xe–F bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Ca–F bond distances ranging from 2.38–2.74 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight F atoms. There are four shorter (2.34 Å) and four longer (2.42 Å) Ca–F bond lengths. As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.76–1.81 Å. There are twelve inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a distorted linear geometry to one Ca and 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 single-bond geometry to one As atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the seventh F site, F is bonded in a linear geometry to one Xe and one Ca atom. In the eighth F site, F is bonded in a single-bond geometry to one Xe atom. In the ninth F site, F is bonded in a single-bond geometry to one As atom. In the tenth F site, F is bonded in a single-bond geometry to one As atom. In the eleventh F site, F is bonded in a single-bond geometry to one As atom. In the twelfth F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one Ca atom.},
doi = {10.17188/1723077},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jan 12 00:00:00 EST 2019},
month = {Sat Jan 12 00:00:00 EST 2019}
}