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Title: Materials Data on Re3PbSe6 by Materials Project

Abstract

Re3PbSe6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.64 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.69 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.68 Å. In the fourth Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.62 Å. In the fifth Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.58 Å. In the sixth Re+3.33+ site, Re+3.33+ is bonded to five Se2- atomsmore » to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.60 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.78–3.64 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.91–3.63 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+3.33+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re+3.33+ and two Pb2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Re+3.33+ and one Pb2+ atom. In the fifth Se2- site, Se2- is bonded in a distorted single-bond geometry to one Re+3.33+ and two Pb2+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Re+3.33+ and two Pb2+ atoms. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.33+ and two Pb2+ atoms. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1220002
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; Re3PbSe6; Pb-Re-Se
OSTI Identifier:
1698598
DOI:
https://doi.org/10.17188/1698598

Citation Formats

The Materials Project. Materials Data on Re3PbSe6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1698598.
The Materials Project. Materials Data on Re3PbSe6 by Materials Project. United States. doi:https://doi.org/10.17188/1698598
The Materials Project. 2020. "Materials Data on Re3PbSe6 by Materials Project". United States. doi:https://doi.org/10.17188/1698598. https://www.osti.gov/servlets/purl/1698598. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1698598,
title = {Materials Data on Re3PbSe6 by Materials Project},
author = {The Materials Project},
abstractNote = {Re3PbSe6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.64 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.69 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.68 Å. In the fourth Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.62 Å. In the fifth Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.58 Å. In the sixth Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.60 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.78–3.64 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.91–3.63 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+3.33+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re+3.33+ and two Pb2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Re+3.33+ and one Pb2+ atom. In the fifth Se2- site, Se2- is bonded in a distorted single-bond geometry to one Re+3.33+ and two Pb2+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Re+3.33+ and two Pb2+ atoms. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.33+ and two Pb2+ atoms. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom.},
doi = {10.17188/1698598},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}