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Title: Materials Data on Na2Ca3Ta2O9 by Materials Project

Abstract

Na2Ca3Ta2O9 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.50 Å) and three longer (2.83 Å) Na–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.42 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.32 Å. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.92 Å) and three longer (2.15 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two Ca2+, and one Ta5+ atom. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ta2 trigonal pyramids.

Authors:
Publication Date:
Other Number(s):
mp-558033
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; Na2Ca3Ta2O9; Ca-Na-O-Ta
OSTI Identifier:
1270128
DOI:
https://doi.org/10.17188/1270128

Citation Formats

The Materials Project. Materials Data on Na2Ca3Ta2O9 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1270128.
The Materials Project. Materials Data on Na2Ca3Ta2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1270128
The Materials Project. 2017. "Materials Data on Na2Ca3Ta2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1270128. https://www.osti.gov/servlets/purl/1270128. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1270128,
title = {Materials Data on Na2Ca3Ta2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2Ca3Ta2O9 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.50 Å) and three longer (2.83 Å) Na–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.42 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.32 Å. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.92 Å) and three longer (2.15 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two Ca2+, and one Ta5+ atom. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ta2 trigonal pyramids.},
doi = {10.17188/1270128},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}