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Title: Materials Data on CaAgAsO5 by Materials Project

Abstract

CaAgAsO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.93 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.92 Å. There are two inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.00–2.72 Å. In the second Ag3+ site, Ag3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.00–2.72 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.71 Å) and one longer (1.82 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.71 Å) and one longer (1.82 Å) As–Omore » bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Ag3+, and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Ag3+, and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Ag3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Ag3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Ag3+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Ag3+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two Ag3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two Ag3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mvc-5380
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; CaAgAsO5; Ag-As-Ca-O
OSTI Identifier:
1321368
DOI:
https://doi.org/10.17188/1321368

Citation Formats

The Materials Project. Materials Data on CaAgAsO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1321368.
The Materials Project. Materials Data on CaAgAsO5 by Materials Project. United States. doi:https://doi.org/10.17188/1321368
The Materials Project. 2020. "Materials Data on CaAgAsO5 by Materials Project". United States. doi:https://doi.org/10.17188/1321368. https://www.osti.gov/servlets/purl/1321368. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1321368,
title = {Materials Data on CaAgAsO5 by Materials Project},
author = {The Materials Project},
abstractNote = {CaAgAsO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.93 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.92 Å. There are two inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.00–2.72 Å. In the second Ag3+ site, Ag3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.00–2.72 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.71 Å) and one longer (1.82 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.71 Å) and one longer (1.82 Å) As–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Ag3+, and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Ag3+, and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Ag3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Ag3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Ag3+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Ag3+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two Ag3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two Ag3+ atoms.},
doi = {10.17188/1321368},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}