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Title: Materials Data on Se2NCl5 by Materials Project

Abstract

N2(Se2Cl5)2 is alpha carbon monoxide-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules and eight Se2Cl5 clusters. In four of the Se2Cl5 clusters, there are two inequivalent Se1+ sites. In the first Se1+ site, Se1+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.22–2.77 Å. In the second Se1+ site, Se1+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.24–2.70 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Se1+ atoms. In four of the Se2Cl5 clusters, there are two inequivalent Se1+ sites. In the first Se1+ site,more » Se1+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.22–2.72 Å. In the second Se1+ site, Se1+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.22–2.71 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Se1+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-29124
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; Se2NCl5; Cl-N-Se
OSTI Identifier:
1203261
DOI:
https://doi.org/10.17188/1203261

Citation Formats

The Materials Project. Materials Data on Se2NCl5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203261.
The Materials Project. Materials Data on Se2NCl5 by Materials Project. United States. doi:https://doi.org/10.17188/1203261
The Materials Project. 2020. "Materials Data on Se2NCl5 by Materials Project". United States. doi:https://doi.org/10.17188/1203261. https://www.osti.gov/servlets/purl/1203261. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1203261,
title = {Materials Data on Se2NCl5 by Materials Project},
author = {The Materials Project},
abstractNote = {N2(Se2Cl5)2 is alpha carbon monoxide-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules and eight Se2Cl5 clusters. In four of the Se2Cl5 clusters, there are two inequivalent Se1+ sites. In the first Se1+ site, Se1+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.22–2.77 Å. In the second Se1+ site, Se1+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.24–2.70 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Se1+ atoms. In four of the Se2Cl5 clusters, there are two inequivalent Se1+ sites. In the first Se1+ site, Se1+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.22–2.72 Å. In the second Se1+ site, Se1+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.22–2.71 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Se1+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom.},
doi = {10.17188/1203261},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}