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

Title: Materials Data on Na4Ge2PbS6 by Materials Project

Abstract

Na4PbGe2S6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with two equivalent PbS6 octahedra, edges with two equivalent PbS6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are two shorter (2.91 Å) and four longer (2.99 Å) Na–S bond lengths. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with two equivalent PbS6 octahedra, edges with two equivalent PbS6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Na–S bond distances ranging from 2.91–3.00 Å. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with two equivalent PbS6 octahedra, edges with two equivalent PbS6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four shorter (2.91 Å) andmore » two longer (3.08 Å) Na–S bond lengths. In the fourth Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six NaS6 octahedra, edges with three equivalent PbS6 octahedra, and edges with six NaS6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are two shorter (3.04 Å) and four longer (3.05 Å) Na–S bond lengths. Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with six NaS6 octahedra and edges with nine NaS6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Pb–S bond distances ranging from 3.03–3.05 Å. Ge3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.24 Å) and two longer (2.25 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Na1+, one Pb2+, and one Ge3+ atom to form a mixture of distorted corner and edge-sharing SNa4GePb octahedra. The corner-sharing octahedra tilt angles range from 0–89°. In the second S2- site, S2- is bonded to four Na1+, one Pb2+, and one Ge3+ atom to form a mixture of distorted corner and edge-sharing SNa4GePb octahedra. The corner-sharing octahedra tilt angles range from 0–89°. In the third S2- site, S2- is bonded to four Na1+, one Pb2+, and one Ge3+ atom to form a mixture of distorted corner and edge-sharing SNa4GePb octahedra. The corner-sharing octahedra tilt angles range from 0–89°.« less

Publication Date:
Other Number(s):
mp-1221169
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; Na4Ge2PbS6; Ge-Na-Pb-S
OSTI Identifier:
1710623
DOI:
https://doi.org/10.17188/1710623

Citation Formats

The Materials Project. Materials Data on Na4Ge2PbS6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1710623.
The Materials Project. Materials Data on Na4Ge2PbS6 by Materials Project. United States. doi:https://doi.org/10.17188/1710623
The Materials Project. 2020. "Materials Data on Na4Ge2PbS6 by Materials Project". United States. doi:https://doi.org/10.17188/1710623. https://www.osti.gov/servlets/purl/1710623. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1710623,
title = {Materials Data on Na4Ge2PbS6 by Materials Project},
author = {The Materials Project},
abstractNote = {Na4PbGe2S6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with two equivalent PbS6 octahedra, edges with two equivalent PbS6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are two shorter (2.91 Å) and four longer (2.99 Å) Na–S bond lengths. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with two equivalent PbS6 octahedra, edges with two equivalent PbS6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Na–S bond distances ranging from 2.91–3.00 Å. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with two equivalent PbS6 octahedra, edges with two equivalent PbS6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four shorter (2.91 Å) and two longer (3.08 Å) Na–S bond lengths. In the fourth Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six NaS6 octahedra, edges with three equivalent PbS6 octahedra, and edges with six NaS6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are two shorter (3.04 Å) and four longer (3.05 Å) Na–S bond lengths. Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with six NaS6 octahedra and edges with nine NaS6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Pb–S bond distances ranging from 3.03–3.05 Å. Ge3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.24 Å) and two longer (2.25 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Na1+, one Pb2+, and one Ge3+ atom to form a mixture of distorted corner and edge-sharing SNa4GePb octahedra. The corner-sharing octahedra tilt angles range from 0–89°. In the second S2- site, S2- is bonded to four Na1+, one Pb2+, and one Ge3+ atom to form a mixture of distorted corner and edge-sharing SNa4GePb octahedra. The corner-sharing octahedra tilt angles range from 0–89°. In the third S2- site, S2- is bonded to four Na1+, one Pb2+, and one Ge3+ atom to form a mixture of distorted corner and edge-sharing SNa4GePb octahedra. The corner-sharing octahedra tilt angles range from 0–89°.},
doi = {10.17188/1710623},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}