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Title: Materials Data on Na2Te2As by Materials Project

Abstract

Na2AsTe2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of distorted corner and face-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of Na–Te bond distances ranging from 3.17–3.62 Å. In the second Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of corner and face-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of Na–Te bond distances ranging from 3.22–3.43 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Na–Te bond distances ranging from 3.22–3.81 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five Te2- atoms. There are a spread of Na–Te bond distances ranging from 3.17–3.87 Å. There are two inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a water-like geometry to two Te2- atoms. There are one shorter (2.62 Å) and one longer (2.63 Å) As–Te bond lengths. In the second As2+ site,more » As2+ is bonded in a water-like geometry to two Te2- atoms. There are one shorter (2.62 Å) and one longer (2.65 Å) As–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Na1+ and one As2+ atom to form distorted TeNa6As pentagonal bipyramids that share corners with two equivalent TeNa5As pentagonal pyramids, edges with two equivalent TeNa6As pentagonal bipyramids, and edges with three equivalent TeNa5As pentagonal pyramids. In the second Te2- site, Te2- is bonded to five Na1+ and one As2+ atom to form distorted TeNa5As pentagonal pyramids that share corners with two equivalent TeNa6As pentagonal bipyramids, corners with two equivalent TeNa5As pentagonal pyramids, and edges with three equivalent TeNa6As pentagonal bipyramids. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to six Na1+ and one As2+ atom. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to six Na1+ and one As2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-29381
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; Na2Te2As; As-Na-Te
OSTI Identifier:
1203728
DOI:
https://doi.org/10.17188/1203728

Citation Formats

The Materials Project. Materials Data on Na2Te2As by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203728.
The Materials Project. Materials Data on Na2Te2As by Materials Project. United States. doi:https://doi.org/10.17188/1203728
The Materials Project. 2020. "Materials Data on Na2Te2As by Materials Project". United States. doi:https://doi.org/10.17188/1203728. https://www.osti.gov/servlets/purl/1203728. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1203728,
title = {Materials Data on Na2Te2As by Materials Project},
author = {The Materials Project},
abstractNote = {Na2AsTe2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of distorted corner and face-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of Na–Te bond distances ranging from 3.17–3.62 Å. In the second Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of corner and face-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of Na–Te bond distances ranging from 3.22–3.43 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Na–Te bond distances ranging from 3.22–3.81 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five Te2- atoms. There are a spread of Na–Te bond distances ranging from 3.17–3.87 Å. There are two inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a water-like geometry to two Te2- atoms. There are one shorter (2.62 Å) and one longer (2.63 Å) As–Te bond lengths. In the second As2+ site, As2+ is bonded in a water-like geometry to two Te2- atoms. There are one shorter (2.62 Å) and one longer (2.65 Å) As–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Na1+ and one As2+ atom to form distorted TeNa6As pentagonal bipyramids that share corners with two equivalent TeNa5As pentagonal pyramids, edges with two equivalent TeNa6As pentagonal bipyramids, and edges with three equivalent TeNa5As pentagonal pyramids. In the second Te2- site, Te2- is bonded to five Na1+ and one As2+ atom to form distorted TeNa5As pentagonal pyramids that share corners with two equivalent TeNa6As pentagonal bipyramids, corners with two equivalent TeNa5As pentagonal pyramids, and edges with three equivalent TeNa6As pentagonal bipyramids. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to six Na1+ and one As2+ atom. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to six Na1+ and one As2+ atom.},
doi = {10.17188/1203728},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}