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Title: Materials Data on Ca2TaAgO6 by Materials Project

Abstract

Ca2TaAgO6 crystallizes in the monoclinic P2_1/m 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 2.39–2.74 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.61 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Ta–O bond distances ranging from 1.97–2.03 Å. Ag3+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.06–2.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ta5+, and one Ag3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Ta5+, and one Ag3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Ta5+ atoms. Inmore » the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent Ag3+ atoms to form corner-sharing OCa2Ag2 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mvc-4204
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; Ca2TaAgO6; Ag-Ca-O-Ta
OSTI Identifier:
1320900
DOI:
https://doi.org/10.17188/1320900

Citation Formats

The Materials Project. Materials Data on Ca2TaAgO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1320900.
The Materials Project. Materials Data on Ca2TaAgO6 by Materials Project. United States. doi:https://doi.org/10.17188/1320900
The Materials Project. 2020. "Materials Data on Ca2TaAgO6 by Materials Project". United States. doi:https://doi.org/10.17188/1320900. https://www.osti.gov/servlets/purl/1320900. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1320900,
title = {Materials Data on Ca2TaAgO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2TaAgO6 crystallizes in the monoclinic P2_1/m 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 2.39–2.74 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.61 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Ta–O bond distances ranging from 1.97–2.03 Å. Ag3+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.06–2.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ta5+, and one Ag3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Ta5+, and one Ag3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent Ag3+ atoms to form corner-sharing OCa2Ag2 tetrahedra.},
doi = {10.17188/1320900},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}