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Title: Materials Data on Re3Se4Cl by Materials Project

Abstract

Re3Se4Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Se2- atoms to form ReSe5 square pyramids that share corners with three ReSe4Cl square pyramids and edges with five ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.67 Å. In the second Re3+ site, Re3+ is bonded to four Se2- and one Cl1- atom to form a mixture of corner and edge-sharing ReSe4Cl square pyramids. There are two shorter (2.53 Å) and two longer (2.57 Å) Re–Se bond lengths. The Re–Cl bond length is 2.36 Å. In the third Re3+ site, Re3+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.67 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Re3+ and one Cl1- atom. The Se–Cl bond length is 3.48 Å. In the third Se2- site, Se2- is bondedmore » in a distorted rectangular see-saw-like geometry to four Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to three Re3+ atoms. Cl1- is bonded in a single-bond geometry to one Re3+ and one Se2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-580748
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; Re3Se4Cl; Cl-Re-Se
OSTI Identifier:
1276794
DOI:
https://doi.org/10.17188/1276794

Citation Formats

The Materials Project. Materials Data on Re3Se4Cl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276794.
The Materials Project. Materials Data on Re3Se4Cl by Materials Project. United States. doi:https://doi.org/10.17188/1276794
The Materials Project. 2020. "Materials Data on Re3Se4Cl by Materials Project". United States. doi:https://doi.org/10.17188/1276794. https://www.osti.gov/servlets/purl/1276794. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1276794,
title = {Materials Data on Re3Se4Cl by Materials Project},
author = {The Materials Project},
abstractNote = {Re3Se4Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Se2- atoms to form ReSe5 square pyramids that share corners with three ReSe4Cl square pyramids and edges with five ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.67 Å. In the second Re3+ site, Re3+ is bonded to four Se2- and one Cl1- atom to form a mixture of corner and edge-sharing ReSe4Cl square pyramids. There are two shorter (2.53 Å) and two longer (2.57 Å) Re–Se bond lengths. The Re–Cl bond length is 2.36 Å. In the third Re3+ site, Re3+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.67 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Re3+ and one Cl1- atom. The Se–Cl bond length is 3.48 Å. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to three Re3+ atoms. Cl1- is bonded in a single-bond geometry to one Re3+ and one Se2- atom.},
doi = {10.17188/1276794},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}