Materials Data on P3NCl12 by Materials Project
Abstract
P2NCl6PCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight P2NCl6 clusters and eight PCl6 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 are a spread of P–Cl bond distances ranging from 1.97–1.99 Å. 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 are a spread of P–Cl bond distances ranging from 1.97–1.99 Å. 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- ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-569386
- 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; P3NCl12; Cl-N-P
- OSTI Identifier:
- 1275071
- DOI:
- https://doi.org/10.17188/1275071
Citation Formats
The Materials Project. Materials Data on P3NCl12 by Materials Project. United States: N. p., 2014.
Web. doi:10.17188/1275071.
The Materials Project. Materials Data on P3NCl12 by Materials Project. United States. doi:https://doi.org/10.17188/1275071
The Materials Project. 2014.
"Materials Data on P3NCl12 by Materials Project". United States. doi:https://doi.org/10.17188/1275071. https://www.osti.gov/servlets/purl/1275071. Pub date:Fri Jun 27 00:00:00 EDT 2014
@article{osti_1275071,
title = {Materials Data on P3NCl12 by Materials Project},
author = {The Materials Project},
abstractNote = {P2NCl6PCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight P2NCl6 clusters and eight PCl6 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 are a spread of P–Cl bond distances ranging from 1.97–1.99 Å. 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 are a spread of P–Cl bond distances ranging from 1.97–1.99 Å. 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. In each PCl6 cluster, P5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of P–Cl bond distances ranging from 2.16–2.19 Å. 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 = {10.17188/1275071},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jun 27 00:00:00 EDT 2014},
month = {Fri Jun 27 00:00:00 EDT 2014}
}