Materials Data on PNClF by Materials Project
Abstract
PNClF crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four PNClF clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two equivalent N3-, one Cl1-, and one F1- atom to form distorted corner-sharing PN2ClF tetrahedra. Both P–N bond lengths are 1.59 Å. The P–Cl bond length is 2.00 Å. The P–F bond length is 1.57 Å. In the second P5+ site, P5+ is bonded to two N3-, one Cl1-, and one F1- atom to form distorted corner-sharing PN2ClF tetrahedra. Both P–N bond lengths are 1.59 Å. The P–Cl bond length is 1.99 Å. The P–F bond length is 1.57 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. There are two 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. There are two inequivalent F1- sites.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-554472
- 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; PNClF; Cl-F-N-P
- OSTI Identifier:
- 1267914
- DOI:
- https://doi.org/10.17188/1267914
Citation Formats
The Materials Project. Materials Data on PNClF by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1267914.
The Materials Project. Materials Data on PNClF by Materials Project. United States. doi:https://doi.org/10.17188/1267914
The Materials Project. 2020.
"Materials Data on PNClF by Materials Project". United States. doi:https://doi.org/10.17188/1267914. https://www.osti.gov/servlets/purl/1267914. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1267914,
title = {Materials Data on PNClF by Materials Project},
author = {The Materials Project},
abstractNote = {PNClF crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four PNClF clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two equivalent N3-, one Cl1-, and one F1- atom to form distorted corner-sharing PN2ClF tetrahedra. Both P–N bond lengths are 1.59 Å. The P–Cl bond length is 2.00 Å. The P–F bond length is 1.57 Å. In the second P5+ site, P5+ is bonded to two N3-, one Cl1-, and one F1- atom to form distorted corner-sharing PN2ClF tetrahedra. Both P–N bond lengths are 1.59 Å. The P–Cl bond length is 1.99 Å. The P–F bond length is 1.57 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. There are two 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. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1267914},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}