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

Title: Materials Data on Na2In2SiS6 by Materials Project

Abstract

Na2In2SiS6 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four S2- atoms to form distorted NaS4 trigonal pyramids that share corners with three equivalent NaS5 square pyramids, corners with two equivalent SiS4 tetrahedra, and corners with six InS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.76–3.12 Å. In the second Na1+ site, Na1+ is bonded to five S2- atoms to form distorted NaS5 square pyramids that share a cornercorner with one SiS4 tetrahedra, corners with seven InS4 tetrahedra, corners with three equivalent NaS4 trigonal pyramids, and an edgeedge with one SiS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.79–3.13 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four equivalent NaS5 square pyramids, corners with two equivalent InS4 tetrahedra, corners with two equivalent SiS4 tetrahedra, and corners with three equivalent NaS4 trigonal pyramids. There are a spread of In–S bond distances ranging from 2.47–2.54 Å. In the second In3+ site, In3+ ismore » bonded to four S2- atoms to form InS4 tetrahedra that share corners with three equivalent NaS5 square pyramids, corners with two equivalent InS4 tetrahedra, corners with two equivalent SiS4 tetrahedra, and corners with three equivalent NaS4 trigonal pyramids. There are a spread of In–S bond distances ranging from 2.49–2.54 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one NaS5 square pyramid, corners with four InS4 tetrahedra, corners with two equivalent NaS4 trigonal pyramids, and an edgeedge with one NaS5 square pyramid. There are three shorter (2.14 Å) and one longer (2.17 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two Na1+ and two In3+ atoms to form corner-sharing SNa2In2 tetrahedra. In the second S2- site, S2- is bonded to two Na1+ and two In3+ atoms to form corner-sharing SNa2In2 tetrahedra. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one In3+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one In3+, and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Na1+, one In3+, and one Si4+ atom. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one In3+, and one Si4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1190138
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; Na2In2SiS6; In-Na-S-Si
OSTI Identifier:
1732585
DOI:
https://doi.org/10.17188/1732585

Citation Formats

The Materials Project. Materials Data on Na2In2SiS6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732585.
The Materials Project. Materials Data on Na2In2SiS6 by Materials Project. United States. doi:https://doi.org/10.17188/1732585
The Materials Project. 2020. "Materials Data on Na2In2SiS6 by Materials Project". United States. doi:https://doi.org/10.17188/1732585. https://www.osti.gov/servlets/purl/1732585. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1732585,
title = {Materials Data on Na2In2SiS6 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2In2SiS6 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four S2- atoms to form distorted NaS4 trigonal pyramids that share corners with three equivalent NaS5 square pyramids, corners with two equivalent SiS4 tetrahedra, and corners with six InS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.76–3.12 Å. In the second Na1+ site, Na1+ is bonded to five S2- atoms to form distorted NaS5 square pyramids that share a cornercorner with one SiS4 tetrahedra, corners with seven InS4 tetrahedra, corners with three equivalent NaS4 trigonal pyramids, and an edgeedge with one SiS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.79–3.13 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four equivalent NaS5 square pyramids, corners with two equivalent InS4 tetrahedra, corners with two equivalent SiS4 tetrahedra, and corners with three equivalent NaS4 trigonal pyramids. There are a spread of In–S bond distances ranging from 2.47–2.54 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three equivalent NaS5 square pyramids, corners with two equivalent InS4 tetrahedra, corners with two equivalent SiS4 tetrahedra, and corners with three equivalent NaS4 trigonal pyramids. There are a spread of In–S bond distances ranging from 2.49–2.54 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one NaS5 square pyramid, corners with four InS4 tetrahedra, corners with two equivalent NaS4 trigonal pyramids, and an edgeedge with one NaS5 square pyramid. There are three shorter (2.14 Å) and one longer (2.17 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two Na1+ and two In3+ atoms to form corner-sharing SNa2In2 tetrahedra. In the second S2- site, S2- is bonded to two Na1+ and two In3+ atoms to form corner-sharing SNa2In2 tetrahedra. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one In3+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one In3+, and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Na1+, one In3+, and one Si4+ atom. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one In3+, and one Si4+ atom.},
doi = {10.17188/1732585},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}