skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: 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 » 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.« less

Publication Date:
Other Number(s):
mp-1202522
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
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 = {2019},
month = {1}
}