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Title: Materials Data on MoP2NCl12 by Materials Project

Abstract

MoCl6P2NCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hexachloromolybdenum molecules and four P2NCl6 clusters. In each P2NCl6 cluster, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.57 Å. There is one shorter (1.97 Å) and two longer (1.99 Å) P–Cl bond length. In the second P5+ site, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.57 Å. There is one shorter (1.97 Å) and two longer (1.98 Å) P–Cl bond length. N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifthmore » Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.« less

Publication Date:
Other Number(s):
mp-582976
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; MoP2NCl12; Cl-Mo-N-P
OSTI Identifier:
1277020
DOI:
https://doi.org/10.17188/1277020

Citation Formats

The Materials Project. Materials Data on MoP2NCl12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1277020.
The Materials Project. Materials Data on MoP2NCl12 by Materials Project. United States. doi:https://doi.org/10.17188/1277020
The Materials Project. 2020. "Materials Data on MoP2NCl12 by Materials Project". United States. doi:https://doi.org/10.17188/1277020. https://www.osti.gov/servlets/purl/1277020. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1277020,
title = {Materials Data on MoP2NCl12 by Materials Project},
author = {The Materials Project},
abstractNote = {MoCl6P2NCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hexachloromolybdenum molecules and four P2NCl6 clusters. In each P2NCl6 cluster, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.57 Å. There is one shorter (1.97 Å) and two longer (1.99 Å) P–Cl bond length. In the second P5+ site, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.57 Å. There is one shorter (1.97 Å) and two longer (1.98 Å) P–Cl bond length. N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1277020},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}