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Title: Materials Data on CaAgO2 by Materials Project

Abstract

CaAgO2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with eight AgO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are four shorter (2.40 Å) and two longer (2.43 Å) Ca–O bond lengths. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six equivalent AgO6 octahedra, edges with four AgO6 octahedra, and edges with eight equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are four shorter (2.19 Å) and two longer (2.67 Å) Ag–O bond lengths. In the second Ag2+ site, Ag2+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six equivalent AgO6 octahedra, edges with four AgO6 octahedra, and edges with eight equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.15 Å) and four longer (2.59 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2-more » site, O2- is bonded to four equivalent Ca2+ and two Ag2+ atoms to form a mixture of distorted edge and corner-sharing OCa4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Ca2+ and four Ag2+ atoms to form distorted OCa2Ag4 octahedra that share corners with six equivalent OCa2Ag4 octahedra and edges with twelve OCa4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Authors:
Publication Date:
Other Number(s):
mp-997005
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; CaAgO2; Ag-Ca-O
OSTI Identifier:
1317123
DOI:
https://doi.org/10.17188/1317123

Citation Formats

The Materials Project. Materials Data on CaAgO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1317123.
The Materials Project. Materials Data on CaAgO2 by Materials Project. United States. doi:https://doi.org/10.17188/1317123
The Materials Project. 2020. "Materials Data on CaAgO2 by Materials Project". United States. doi:https://doi.org/10.17188/1317123. https://www.osti.gov/servlets/purl/1317123. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1317123,
title = {Materials Data on CaAgO2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaAgO2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with eight AgO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are four shorter (2.40 Å) and two longer (2.43 Å) Ca–O bond lengths. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six equivalent AgO6 octahedra, edges with four AgO6 octahedra, and edges with eight equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are four shorter (2.19 Å) and two longer (2.67 Å) Ag–O bond lengths. In the second Ag2+ site, Ag2+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six equivalent AgO6 octahedra, edges with four AgO6 octahedra, and edges with eight equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.15 Å) and four longer (2.59 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two Ag2+ atoms to form a mixture of distorted edge and corner-sharing OCa4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Ca2+ and four Ag2+ atoms to form distorted OCa2Ag4 octahedra that share corners with six equivalent OCa2Ag4 octahedra and edges with twelve OCa4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1317123},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}