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Title: Materials Data on Na2Ga2Se3 by Materials Project

Abstract

Na2Ga2Se3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Na–Se bond distances ranging from 3.03–3.09 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (3.02 Å) and four longer (3.10 Å) Na–Se bond lengths. In the third Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (3.23 Å) and four longer (3.25 Å) Na–Se bond lengths. Ga2+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Ga–Se bond distances ranging from 2.49–2.51 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Na1+ and two equivalent Ga2+ atoms to form a mixture of edge and corner-sharing SeNa4Ga2more » octahedra. The corner-sharing octahedra tilt angles range from 0–80°. In the second Se2- site, Se2- is bonded to four Na1+ and two equivalent Ga2+ atoms to form a mixture of edge and corner-sharing SeNa4Ga2 octahedra. The corner-sharing octahedra tilt angles range from 0–79°.« less

Publication Date:
Other Number(s):
mp-1173753
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na2Ga2Se3; Ga-Na-Se
OSTI Identifier:
1655976
DOI:
https://doi.org/10.17188/1655976

Citation Formats

The Materials Project. Materials Data on Na2Ga2Se3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1655976.
The Materials Project. Materials Data on Na2Ga2Se3 by Materials Project. United States. doi:https://doi.org/10.17188/1655976
The Materials Project. 2020. "Materials Data on Na2Ga2Se3 by Materials Project". United States. doi:https://doi.org/10.17188/1655976. https://www.osti.gov/servlets/purl/1655976. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1655976,
title = {Materials Data on Na2Ga2Se3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2Ga2Se3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Na–Se bond distances ranging from 3.03–3.09 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (3.02 Å) and four longer (3.10 Å) Na–Se bond lengths. In the third Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (3.23 Å) and four longer (3.25 Å) Na–Se bond lengths. Ga2+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Ga–Se bond distances ranging from 2.49–2.51 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Na1+ and two equivalent Ga2+ atoms to form a mixture of edge and corner-sharing SeNa4Ga2 octahedra. The corner-sharing octahedra tilt angles range from 0–80°. In the second Se2- site, Se2- is bonded to four Na1+ and two equivalent Ga2+ atoms to form a mixture of edge and corner-sharing SeNa4Ga2 octahedra. The corner-sharing octahedra tilt angles range from 0–79°.},
doi = {10.17188/1655976},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}