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Title: Materials Data on C(Se2Br)2 by Materials Project

Abstract

C(Se2Br)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four C(Se2Br)2 clusters. C4+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of C–Se bond distances ranging from 1.85–1.87 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one C4+, one Se2-, and one Br2+ atom. The Se–Se bond length is 2.41 Å. The Se–Br bond length is 2.97 Å. In the second Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Se2- atoms. The Se–Se bond length is 2.42 Å. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one C4+, one Se2-, and one Br2+ atom. The Se–Br bond length is 3.01 Å. In the fourth Se2- site, Se2- is bonded in a T-shaped geometry to one C4+ and two Br2+ atoms. There are one shorter (2.55 Å) and one longer (2.62 Å) Se–Br bond lengths. There are two inequivalent Br2+ sites. In the first Br2+ site, Br2+ is bonded in a 1-coordinate geometry to two Se2- atoms. In the second Br2+ site, Br2+ is bonded in amore » 2-coordinate geometry to two Se2- atoms.« less

Publication Date:
Other Number(s):
mp-28131
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; C(Se2Br)2; Br-C-Se
OSTI Identifier:
1202255
DOI:
https://doi.org/10.17188/1202255

Citation Formats

The Materials Project. Materials Data on C(Se2Br)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202255.
The Materials Project. Materials Data on C(Se2Br)2 by Materials Project. United States. doi:https://doi.org/10.17188/1202255
The Materials Project. 2020. "Materials Data on C(Se2Br)2 by Materials Project". United States. doi:https://doi.org/10.17188/1202255. https://www.osti.gov/servlets/purl/1202255. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1202255,
title = {Materials Data on C(Se2Br)2 by Materials Project},
author = {The Materials Project},
abstractNote = {C(Se2Br)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four C(Se2Br)2 clusters. C4+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of C–Se bond distances ranging from 1.85–1.87 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one C4+, one Se2-, and one Br2+ atom. The Se–Se bond length is 2.41 Å. The Se–Br bond length is 2.97 Å. In the second Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Se2- atoms. The Se–Se bond length is 2.42 Å. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one C4+, one Se2-, and one Br2+ atom. The Se–Br bond length is 3.01 Å. In the fourth Se2- site, Se2- is bonded in a T-shaped geometry to one C4+ and two Br2+ atoms. There are one shorter (2.55 Å) and one longer (2.62 Å) Se–Br bond lengths. There are two inequivalent Br2+ sites. In the first Br2+ site, Br2+ is bonded in a 1-coordinate geometry to two Se2- atoms. In the second Br2+ site, Br2+ is bonded in a 2-coordinate geometry to two Se2- atoms.},
doi = {10.17188/1202255},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}