U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Re3(SeCl)7 by Materials Project
Abstract
Re3(SeCl)7 crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four Re3(SeCl)7 clusters. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to five Se2- and two Cl1- atoms to form distorted face-sharing ReSe5Cl2 pentagonal bipyramids. There are a spread of Re–Se bond distances ranging from 2.49–2.62 Å. There are one shorter (2.42 Å) and one longer (2.43 Å) Re–Cl bond lengths. In the second Re7+ site, Re7+ is bonded to five Se2- and two Cl1- atoms to form distorted face-sharing ReSe5Cl2 pentagonal bipyramids. There are a spread of Re–Se bond distances ranging from 2.48–2.61 Å. There are one shorter (2.42 Å) and one longer (2.45 Å) Re–Cl bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two Re7+ and one Cl1- atom. The Se–Cl bond length is 2.83 Å. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re7+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Re7+ and one Cl1- atom. The Se–Cl bond length is 2.69 Å. In the fourth Se2- site,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-679999
- 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; Re3(SeCl)7; Cl-Re-Se
- OSTI Identifier:
- 1283476
- DOI:
- https://doi.org/10.17188/1283476
Citation Formats
The Materials Project. Materials Data on Re3(SeCl)7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1283476.
The Materials Project. Materials Data on Re3(SeCl)7 by Materials Project. United States. doi:https://doi.org/10.17188/1283476
The Materials Project. 2020.
"Materials Data on Re3(SeCl)7 by Materials Project". United States. doi:https://doi.org/10.17188/1283476. https://www.osti.gov/servlets/purl/1283476. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1283476,
title = {Materials Data on Re3(SeCl)7 by Materials Project},
author = {The Materials Project},
abstractNote = {Re3(SeCl)7 crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four Re3(SeCl)7 clusters. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to five Se2- and two Cl1- atoms to form distorted face-sharing ReSe5Cl2 pentagonal bipyramids. There are a spread of Re–Se bond distances ranging from 2.49–2.62 Å. There are one shorter (2.42 Å) and one longer (2.43 Å) Re–Cl bond lengths. In the second Re7+ site, Re7+ is bonded to five Se2- and two Cl1- atoms to form distorted face-sharing ReSe5Cl2 pentagonal bipyramids. There are a spread of Re–Se bond distances ranging from 2.48–2.61 Å. There are one shorter (2.42 Å) and one longer (2.45 Å) Re–Cl bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two Re7+ and one Cl1- atom. The Se–Cl bond length is 2.83 Å. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re7+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Re7+ and one Cl1- atom. The Se–Cl bond length is 2.69 Å. In the fourth Se2- site, Se2- is bonded in a 10-coordinate geometry to two equivalent Re7+ atoms. In the fifth Se2- site, Se2- is bonded in a 8-coordinate geometry to three Re7+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re7+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Se2- atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom.},
doi = {10.17188/1283476},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}