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Title: Materials Data on Na3AlTe3 by Materials Project

Abstract

Na3AlTe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Te2- atoms to form distorted NaTe6 octahedra that share corners with six equivalent NaTe6 octahedra, corners with three equivalent AlTe4 tetrahedra, edges with three equivalent NaTe6 octahedra, an edgeedge with one AlTe4 tetrahedra, faces with two equivalent NaTe6 octahedra, and a faceface with one AlTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–67°. There are a spread of Na–Te bond distances ranging from 3.19–3.73 Å. In the second 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 3.14–3.72 Å. In the third Na1+ site, Na1+ is bonded to six Te2- atoms to form distorted NaTe6 octahedra that share corners with eight NaTe6 octahedra, corners with four equivalent AlTe4 tetrahedra, edges with five NaTe6 octahedra, and edges with two equivalent AlTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–67°. There are a spread of Na–Te bond distances ranging from 3.22–3.80 Å. Al3+ is bonded to four Te2- atoms to form AlTe4 tetrahedra that share corners with sevenmore » NaTe6 octahedra, edges with three NaTe6 octahedra, an edgeedge with one AlTe4 tetrahedra, and a faceface with one NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 17–54°. There are a spread of Al–Te bond distances ranging from 2.60–2.69 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to six Na1+ and two equivalent Al3+ atoms. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to six Na1+ and one Al3+ atom. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to six Na1+ and one Al3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-9680
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; Na3AlTe3; Al-Na-Te
OSTI Identifier:
1313514
DOI:
https://doi.org/10.17188/1313514

Citation Formats

The Materials Project. Materials Data on Na3AlTe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1313514.
The Materials Project. Materials Data on Na3AlTe3 by Materials Project. United States. doi:https://doi.org/10.17188/1313514
The Materials Project. 2020. "Materials Data on Na3AlTe3 by Materials Project". United States. doi:https://doi.org/10.17188/1313514. https://www.osti.gov/servlets/purl/1313514. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1313514,
title = {Materials Data on Na3AlTe3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3AlTe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Te2- atoms to form distorted NaTe6 octahedra that share corners with six equivalent NaTe6 octahedra, corners with three equivalent AlTe4 tetrahedra, edges with three equivalent NaTe6 octahedra, an edgeedge with one AlTe4 tetrahedra, faces with two equivalent NaTe6 octahedra, and a faceface with one AlTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–67°. There are a spread of Na–Te bond distances ranging from 3.19–3.73 Å. In the second 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 3.14–3.72 Å. In the third Na1+ site, Na1+ is bonded to six Te2- atoms to form distorted NaTe6 octahedra that share corners with eight NaTe6 octahedra, corners with four equivalent AlTe4 tetrahedra, edges with five NaTe6 octahedra, and edges with two equivalent AlTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–67°. There are a spread of Na–Te bond distances ranging from 3.22–3.80 Å. Al3+ is bonded to four Te2- atoms to form AlTe4 tetrahedra that share corners with seven NaTe6 octahedra, edges with three NaTe6 octahedra, an edgeedge with one AlTe4 tetrahedra, and a faceface with one NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 17–54°. There are a spread of Al–Te bond distances ranging from 2.60–2.69 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to six Na1+ and two equivalent Al3+ atoms. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to six Na1+ and one Al3+ atom. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to six Na1+ and one Al3+ atom.},
doi = {10.17188/1313514},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}