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Title: Materials Data on Ge(PbS2)2 by Materials Project

Abstract

Pb2GeS4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.87–3.59 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.84 Å) and two longer (2.94 Å) Pb–S bond lengths. In the third Pb2+ site, Pb2+ is bonded to six S2- atoms to form distorted PbS6 pentagonal pyramids that share corners with two equivalent GeS4 tetrahedra and edges with two equivalent GeS4 tetrahedra. There are a spread of Pb–S bond distances ranging from 2.98–3.13 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.58 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one PbS6 pentagonal pyramid and an edgeedge with one PbS6 pentagonal pyramid. There are a spread of Ge–S bond distances ranging from 2.23–2.27 Å. There are four inequivalent S2- sites. In the first S2- site,more » S2- is bonded in a distorted single-bond geometry to three Pb2+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Ge4+ atom.« less

Publication Date:
Other Number(s):
mp-531296
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; Ge(PbS2)2; Ge-Pb-S
OSTI Identifier:
1263314
DOI:
https://doi.org/10.17188/1263314

Citation Formats

The Materials Project. Materials Data on Ge(PbS2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1263314.
The Materials Project. Materials Data on Ge(PbS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1263314
The Materials Project. 2020. "Materials Data on Ge(PbS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1263314. https://www.osti.gov/servlets/purl/1263314. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1263314,
title = {Materials Data on Ge(PbS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Pb2GeS4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.87–3.59 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.84 Å) and two longer (2.94 Å) Pb–S bond lengths. In the third Pb2+ site, Pb2+ is bonded to six S2- atoms to form distorted PbS6 pentagonal pyramids that share corners with two equivalent GeS4 tetrahedra and edges with two equivalent GeS4 tetrahedra. There are a spread of Pb–S bond distances ranging from 2.98–3.13 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.58 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one PbS6 pentagonal pyramid and an edgeedge with one PbS6 pentagonal pyramid. There are a spread of Ge–S bond distances ranging from 2.23–2.27 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Ge4+ atom.},
doi = {10.17188/1263314},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}