DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Na6Sn2Se7 by Materials Project

Abstract

Na6Sn2Se7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are two shorter (2.91 Å) and two longer (2.97 Å) Na–Se bond lengths. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with two NaSe6 octahedra, a cornercorner with one SnSe4 tetrahedra, edges with four NaSe6 octahedra, and edges with three equivalent SnSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–37°. There are a spread of Na–Se bond distances ranging from 3.04–3.52 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.02–3.56 Å. In the fourth Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with two equivalent SnSe4 tetrahedra, edges with four equivalent NaSe6 octahedra, and edges with two equivalent SnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Na–Se bond distances ranging from 2.96–3.26 Å.more » Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two NaSe6 octahedra, a cornercorner with one SnSe4 tetrahedra, and edges with four NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 22–59°. There are a spread of Sn–Se bond distances ranging from 2.53–2.60 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Na1+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SeNa5Sn octahedra. The corner-sharing octahedra tilt angles range from 0–74°. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Sn4+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to five Na1+ and one Sn4+ atom. In the fourth Se2- site, Se2- is bonded to five Na1+ and one Sn4+ atom to form a mixture of corner and edge-sharing SeNa5Sn octahedra. The corner-sharing octahedra tilt angles range from 0–8°.« less

Publication Date:
Other Number(s):
mp-16889
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; Na6Sn2Se7; Na-Se-Sn
OSTI Identifier:
1192222
DOI:
https://doi.org/10.17188/1192222

Citation Formats

The Materials Project. Materials Data on Na6Sn2Se7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192222.
The Materials Project. Materials Data on Na6Sn2Se7 by Materials Project. United States. doi:https://doi.org/10.17188/1192222
The Materials Project. 2020. "Materials Data on Na6Sn2Se7 by Materials Project". United States. doi:https://doi.org/10.17188/1192222. https://www.osti.gov/servlets/purl/1192222. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1192222,
title = {Materials Data on Na6Sn2Se7 by Materials Project},
author = {The Materials Project},
abstractNote = {Na6Sn2Se7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are two shorter (2.91 Å) and two longer (2.97 Å) Na–Se bond lengths. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with two NaSe6 octahedra, a cornercorner with one SnSe4 tetrahedra, edges with four NaSe6 octahedra, and edges with three equivalent SnSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–37°. There are a spread of Na–Se bond distances ranging from 3.04–3.52 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.02–3.56 Å. In the fourth Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with two equivalent SnSe4 tetrahedra, edges with four equivalent NaSe6 octahedra, and edges with two equivalent SnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Na–Se bond distances ranging from 2.96–3.26 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two NaSe6 octahedra, a cornercorner with one SnSe4 tetrahedra, and edges with four NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 22–59°. There are a spread of Sn–Se bond distances ranging from 2.53–2.60 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Na1+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SeNa5Sn octahedra. The corner-sharing octahedra tilt angles range from 0–74°. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Sn4+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to five Na1+ and one Sn4+ atom. In the fourth Se2- site, Se2- is bonded to five Na1+ and one Sn4+ atom to form a mixture of corner and edge-sharing SeNa5Sn octahedra. The corner-sharing octahedra tilt angles range from 0–8°.},
doi = {10.17188/1192222},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}