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Title: Materials Data on P4C2Se3N2 by Materials Project

Abstract

C2P4N2Se3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 3,6-dicyano-2,5,7-triselena-1,3,4,6-tetraphosphabicyclo[2.2.1]heptane molecules. there are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a linear geometry to one P5+ and one N3- atom. The C–P bond length is 1.79 Å. The C–N bond length is 1.17 Å. In the second C4- site, C4- is bonded in a linear geometry to one P5+ and one N3- atom. The C–P bond length is 1.79 Å. The C–N bond length is 1.17 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a water-like geometry to one C4- and one Se2- atom. The P–Se bond length is 2.31 Å. In the second P5+ site, P5+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.27 Å) and one longer (2.29 Å) P–Se bond lengths. In the third P5+ site, P5+ is bonded in a water-like geometry to one C4- and one Se2- atom. The P–Se bond length is 2.31 Å. In the fourth P5+ site, P5+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.27 Å)more » and one longer (2.29 Å) P–Se bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C4- atom. In the second N3- site, N3- is bonded in a single-bond geometry to one C4- atom. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two P5+ atoms. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to two P5+ atoms. In the third Se2- site, Se2- is bonded in a water-like geometry to two P5+ atoms.« less

Publication Date:
Other Number(s):
mp-568534
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; P4C2Se3N2; C-N-P-Se
OSTI Identifier:
1274483
DOI:
10.17188/1274483

Citation Formats

The Materials Project. Materials Data on P4C2Se3N2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274483.
The Materials Project. Materials Data on P4C2Se3N2 by Materials Project. United States. doi:10.17188/1274483.
The Materials Project. 2020. "Materials Data on P4C2Se3N2 by Materials Project". United States. doi:10.17188/1274483. https://www.osti.gov/servlets/purl/1274483. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1274483,
title = {Materials Data on P4C2Se3N2 by Materials Project},
author = {The Materials Project},
abstractNote = {C2P4N2Se3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 3,6-dicyano-2,5,7-triselena-1,3,4,6-tetraphosphabicyclo[2.2.1]heptane molecules. there are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a linear geometry to one P5+ and one N3- atom. The C–P bond length is 1.79 Å. The C–N bond length is 1.17 Å. In the second C4- site, C4- is bonded in a linear geometry to one P5+ and one N3- atom. The C–P bond length is 1.79 Å. The C–N bond length is 1.17 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a water-like geometry to one C4- and one Se2- atom. The P–Se bond length is 2.31 Å. In the second P5+ site, P5+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.27 Å) and one longer (2.29 Å) P–Se bond lengths. In the third P5+ site, P5+ is bonded in a water-like geometry to one C4- and one Se2- atom. The P–Se bond length is 2.31 Å. In the fourth P5+ site, P5+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.27 Å) and one longer (2.29 Å) P–Se bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C4- atom. In the second N3- site, N3- is bonded in a single-bond geometry to one C4- atom. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two P5+ atoms. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to two P5+ atoms. In the third Se2- site, Se2- is bonded in a water-like geometry to two P5+ atoms.},
doi = {10.17188/1274483},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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