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Title: Materials Data on Na3Te(AsO7)2 by Materials Project

Abstract

Na3Te(AsO7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent TeO6 octahedra, corners with four AsO4 tetrahedra, and edges with two NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Na–O bond distances ranging from 2.38–2.47 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent TeO6 octahedra, corners with four AsO4 tetrahedra, and edges with two NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Na–O bond distances ranging from 2.39–2.46 Å. In the third Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent TeO6 octahedra, corners with four AsO4 tetrahedra, and edges with two NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Na–O bond distances ranging from 2.39–2.47 Å. In the fourth Na site, Na is bonded to sixmore » O atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent TeO6 octahedra, corners with four AsO4 tetrahedra, and edges with two NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Na–O bond distances ranging from 2.39–2.46 Å. In the fifth Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent TeO6 octahedra, corners with four AsO4 tetrahedra, and edges with two NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Na–O bond distances ranging from 2.39–2.46 Å. In the sixth Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent TeO6 octahedra, corners with four AsO4 tetrahedra, and edges with two NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Na–O bond distances ranging from 2.39–2.46 Å. There are four inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with six NaO6 pentagonal pyramids. There are a spread of As–O bond distances ranging from 1.67–1.76 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with six NaO6 pentagonal pyramids. There are a spread of As–O bond distances ranging from 1.68–1.76 Å. In the third As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with six NaO6 pentagonal pyramids. There are a spread of As–O bond distances ranging from 1.67–1.76 Å. In the fourth As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with six NaO6 pentagonal pyramids. There are a spread of As–O bond distances ranging from 1.68–1.75 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with six NaO6 pentagonal pyramids. There are a spread of Te–O bond distances ranging from 1.92–1.95 Å. In the second Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with six NaO6 pentagonal pyramids. There is two shorter (1.93 Å) and four longer (1.94 Å) Te–O bond length. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Na and one As atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to three Na and one As atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Na and one As atom. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to three Na and one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Te atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Te atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Te atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Te atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Te atom. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one As atom. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one As atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one As atom. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one As atom. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one As atom. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one As atom. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one As atom. In the twenty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one As atom. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one As atom. In the twenty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one As atom. In the twenty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one As atom. In the twenty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one As atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1210785
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; Na3Te(AsO7)2; As-Na-O-Te
OSTI Identifier:
1708272
DOI:
https://doi.org/10.17188/1708272

Citation Formats

The Materials Project. Materials Data on Na3Te(AsO7)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1708272.
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The Materials Project. Materials Data on Na3Te(AsO7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1708272
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The Materials Project. 2019. "Materials Data on Na3Te(AsO7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1708272. https://www.osti.gov/servlets/purl/1708272. Pub date:Sat Jan 12 00:00:00 EST 2019
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@article{osti_1708272,
title = {Materials Data on Na3Te(AsO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3Te(AsO7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent TeO6 octahedra, corners with four AsO4 tetrahedra, and edges with two NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Na–O bond distances ranging from 2.38–2.47 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent TeO6 octahedra, corners with four AsO4 tetrahedra, and edges with two NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Na–O bond distances ranging from 2.39–2.46 Å. In the third Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent TeO6 octahedra, corners with four AsO4 tetrahedra, and edges with two NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Na–O bond distances ranging from 2.39–2.47 Å. In the fourth Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent TeO6 octahedra, corners with four AsO4 tetrahedra, and edges with two NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Na–O bond distances ranging from 2.39–2.46 Å. In the fifth Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent TeO6 octahedra, corners with four AsO4 tetrahedra, and edges with two NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Na–O bond distances ranging from 2.39–2.46 Å. In the sixth Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent TeO6 octahedra, corners with four AsO4 tetrahedra, and edges with two NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Na–O bond distances ranging from 2.39–2.46 Å. There are four inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with six NaO6 pentagonal pyramids. There are a spread of As–O bond distances ranging from 1.67–1.76 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with six NaO6 pentagonal pyramids. There are a spread of As–O bond distances ranging from 1.68–1.76 Å. In the third As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with six NaO6 pentagonal pyramids. There are a spread of As–O bond distances ranging from 1.67–1.76 Å. In the fourth As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with six NaO6 pentagonal pyramids. There are a spread of As–O bond distances ranging from 1.68–1.75 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with six NaO6 pentagonal pyramids. There are a spread of Te–O bond distances ranging from 1.92–1.95 Å. In the second Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with six NaO6 pentagonal pyramids. There is two shorter (1.93 Å) and four longer (1.94 Å) Te–O bond length. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Na and one As atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to three Na and one As atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Na and one As atom. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to three Na and one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Te atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Te atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Te atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Te atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Te atom. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one As atom. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one As atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one As atom. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one As atom. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one As atom. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one As atom. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one As atom. In the twenty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one As atom. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one As atom. In the twenty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one As atom. In the twenty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one As atom. In the twenty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one As atom.},
doi = {10.17188/1708272},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}
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DOI: https://doi.org/10.17188/1708272
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