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Title: Materials Data on LaMo12PbSe16 by Materials Project

Abstract

LaMo12PbSe16 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.93 Å) and six longer (3.21 Å) La–Se bond lengths. There are two inequivalent Mo+2.25+ sites. In the first Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. In the second Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.78 Å. Pb2+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.95 Å) and six longer (3.23 Å) Pb–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.25+ and one Pb2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.25+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+ andmore » three equivalent Mo+2.25+ atoms. In the fourth Se2- site, Se2- is bonded in a 10-coordinate geometry to three equivalent Mo+2.25+ and one Pb2+ atom.« less

Publication Date:
Other Number(s):
mp-1223020
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; LaMo12PbSe16; La-Mo-Pb-Se
OSTI Identifier:
1652535
DOI:
https://doi.org/10.17188/1652535

Citation Formats

The Materials Project. Materials Data on LaMo12PbSe16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652535.
The Materials Project. Materials Data on LaMo12PbSe16 by Materials Project. United States. doi:https://doi.org/10.17188/1652535
The Materials Project. 2020. "Materials Data on LaMo12PbSe16 by Materials Project". United States. doi:https://doi.org/10.17188/1652535. https://www.osti.gov/servlets/purl/1652535. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1652535,
title = {Materials Data on LaMo12PbSe16 by Materials Project},
author = {The Materials Project},
abstractNote = {LaMo12PbSe16 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.93 Å) and six longer (3.21 Å) La–Se bond lengths. There are two inequivalent Mo+2.25+ sites. In the first Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. In the second Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.78 Å. Pb2+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.95 Å) and six longer (3.23 Å) Pb–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.25+ and one Pb2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.25+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+ and three equivalent Mo+2.25+ atoms. In the fourth Se2- site, Se2- is bonded in a 10-coordinate geometry to three equivalent Mo+2.25+ and one Pb2+ atom.},
doi = {10.17188/1652535},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}