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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:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1270128
Report Number(s):
mp-558033
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Na2Ca3Ta2O9; Ca-Na-O-Ta

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. https://doi.org/10.17188/1270128
The Materials Project. 2017. "Materials Data on Na2Ca3Ta2O9 by Materials Project". United States. https://doi.org/10.17188/1270128. https://www.osti.gov/servlets/purl/1270128.
@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},
url = {https://www.osti.gov/biblio/1270128}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu May 11 00:00:00 EDT 2017},
month = {Thu May 11 00:00:00 EDT 2017}
}