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Title: Materials Data on Na3SrTa4O12 by Materials Project

Abstract

Na3SrTa4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.55–2.98 Å. In the second Na1+ site, Na1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.55–2.99 Å. In the third Na1+ site, Na1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.57–2.99 Å. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.11 Å. There are two inequivalent Ta+4.75+ sites. In the first Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–17°. There are a spread of Ta–O bond distances ranging from 1.98–2.03 Å. In the second Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There aremore » a spread of Ta–O bond distances ranging from 1.98–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Sr2+, and two Ta+4.75+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Sr2+, and two Ta+4.75+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Sr2+, and two Ta+4.75+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Sr2+, and two Ta+4.75+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent Sr2+, and two equivalent Ta+4.75+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent Sr2+, and two equivalent Ta+4.75+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two equivalent Ta+4.75+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two equivalent Ta+4.75+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1221219
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; Na3SrTa4O12; Na-O-Sr-Ta
OSTI Identifier:
1705340
DOI:
https://doi.org/10.17188/1705340

Citation Formats

The Materials Project. Materials Data on Na3SrTa4O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705340.
The Materials Project. Materials Data on Na3SrTa4O12 by Materials Project. United States. doi:https://doi.org/10.17188/1705340
The Materials Project. 2020. "Materials Data on Na3SrTa4O12 by Materials Project". United States. doi:https://doi.org/10.17188/1705340. https://www.osti.gov/servlets/purl/1705340. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1705340,
title = {Materials Data on Na3SrTa4O12 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3SrTa4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.55–2.98 Å. In the second Na1+ site, Na1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.55–2.99 Å. In the third Na1+ site, Na1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.57–2.99 Å. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.11 Å. There are two inequivalent Ta+4.75+ sites. In the first Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–17°. There are a spread of Ta–O bond distances ranging from 1.98–2.03 Å. In the second Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Ta–O bond distances ranging from 1.98–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Sr2+, and two Ta+4.75+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Sr2+, and two Ta+4.75+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Sr2+, and two Ta+4.75+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Sr2+, and two Ta+4.75+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent Sr2+, and two equivalent Ta+4.75+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent Sr2+, and two equivalent Ta+4.75+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two equivalent Ta+4.75+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two equivalent Ta+4.75+ atoms.},
doi = {10.17188/1705340},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}