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Title: Materials Data on Ca(AgO2)2 by Materials Project

Abstract

Ca(AgO2)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four 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 2.43–2.67 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 2.43–2.66 Å. In the third 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 2.43–2.66 Å. In the fourth 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 2.42–2.66 Å. There are eight inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ag–O bond distances ranging from 2.08–2.32 Å. In the second Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AgO6 octahedra.more » The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ag–O bond distances ranging from 2.07–2.32 Å. In the third Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ag–O bond distances ranging from 2.08–2.32 Å. In the fourth Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ag–O bond distances ranging from 2.07–2.32 Å. In the fifth Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ag–O bond distances ranging from 2.04–2.37 Å. In the sixth Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ag–O bond distances ranging from 2.04–2.37 Å. In the seventh Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ag–O bond distances ranging from 2.04–2.37 Å. In the eighth Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ag–O bond distances ranging from 2.04–2.38 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ag3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ag3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ag3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ag3+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and three Ag3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ag3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two Ca2+ and three Ag3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ag3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to two Ca2+ and three Ag3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ag3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two Ca2+ and three Ag3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ag3 trigonal bipyramids. In the ninth O2- site, O2- is bonded to two equivalent Ca2+ and three Ag3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ag3 square pyramids. In the tenth O2- site, O2- is bonded to two equivalent Ca2+ and three Ag3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ag3 square pyramids. In the eleventh O2- site, O2- is bonded to two equivalent Ca2+ and three Ag3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ag3 square pyramids. In the twelfth O2- site, O2- is bonded to two equivalent Ca2+ and three Ag3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ag3 square pyramids. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ag3+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ag3+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ag3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ag3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mvc-5742
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; Ca(AgO2)2; Ag-Ca-O
OSTI Identifier:
1321510
DOI:
https://doi.org/10.17188/1321510

Citation Formats

The Materials Project. Materials Data on Ca(AgO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1321510.
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The Materials Project. Materials Data on Ca(AgO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1321510
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The Materials Project. 2020. "Materials Data on Ca(AgO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1321510. https://www.osti.gov/servlets/purl/1321510. Pub date:Wed Jul 15 00:00:00 EDT 2020
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@article{osti_1321510,
title = {Materials Data on Ca(AgO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(AgO2)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four 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 2.43–2.67 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 2.43–2.66 Å. In the third 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 2.43–2.66 Å. In the fourth 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 2.42–2.66 Å. There are eight inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ag–O bond distances ranging from 2.08–2.32 Å. In the second Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ag–O bond distances ranging from 2.07–2.32 Å. In the third Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ag–O bond distances ranging from 2.08–2.32 Å. In the fourth Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ag–O bond distances ranging from 2.07–2.32 Å. In the fifth Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ag–O bond distances ranging from 2.04–2.37 Å. In the sixth Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ag–O bond distances ranging from 2.04–2.37 Å. In the seventh Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ag–O bond distances ranging from 2.04–2.37 Å. In the eighth Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ag–O bond distances ranging from 2.04–2.38 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ag3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ag3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ag3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ag3+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and three Ag3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ag3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two Ca2+ and three Ag3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ag3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to two Ca2+ and three Ag3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ag3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two Ca2+ and three Ag3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ag3 trigonal bipyramids. In the ninth O2- site, O2- is bonded to two equivalent Ca2+ and three Ag3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ag3 square pyramids. In the tenth O2- site, O2- is bonded to two equivalent Ca2+ and three Ag3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ag3 square pyramids. In the eleventh O2- site, O2- is bonded to two equivalent Ca2+ and three Ag3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ag3 square pyramids. In the twelfth O2- site, O2- is bonded to two equivalent Ca2+ and three Ag3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ag3 square pyramids. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ag3+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ag3+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ag3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ag3+ atoms.},
doi = {10.17188/1321510},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1321510
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