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Title: Materials Data on Cd(PN2)2 by Materials Project

Abstract

Cd(PN2)2 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 9-coordinate geometry to six equivalent N3- atoms. All Cd–N bond lengths are 2.66 Å. In the second Cd2+ site, Cd2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Cd–N bond distances ranging from 2.61–2.91 Å. In the third Cd2+ site, Cd2+ is bonded in a 2-coordinate geometry to four N3- atoms. There are two shorter (2.30 Å) and two longer (2.68 Å) Cd–N bond lengths. In the fourth Cd2+ site, Cd2+ is bonded in a 2-coordinate geometry to five N3- atoms. There are a spread of Cd–N bond distances ranging from 2.31–2.91 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.56–1.66 Å. In the second P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.57–1.66 Å. In the third P5+ site, P5+ is bondedmore » to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.57–1.67 Å. In the fourth P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.59–1.67 Å. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two equivalent P5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and two equivalent P5+ atoms. In the third N3- site, N3- is bonded in a linear geometry to two Cd2+ and two P5+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to two equivalent P5+ atoms. In the fifth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cd2+ and two P5+ atoms. In the sixth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Cd2+ and two equivalent P5+ atoms. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Cd2+ and two equivalent P5+ atoms. In the eighth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cd2+ and two P5+ atoms. In the ninth N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and two equivalent P5+ atoms. In the tenth N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and two equivalent P5+ atoms. In the eleventh N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Cd2+ and two equivalent P5+ atoms. In the twelfth N3- site, N3- is bonded in a trigonal planar geometry to one Cd2+ and two P5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1196424
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; Cd(PN2)2; Cd-N-P
OSTI Identifier:
1745865
DOI:
https://doi.org/10.17188/1745865

Citation Formats

The Materials Project. Materials Data on Cd(PN2)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1745865.
The Materials Project. Materials Data on Cd(PN2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1745865
The Materials Project. 2019. "Materials Data on Cd(PN2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1745865. https://www.osti.gov/servlets/purl/1745865. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1745865,
title = {Materials Data on Cd(PN2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cd(PN2)2 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 9-coordinate geometry to six equivalent N3- atoms. All Cd–N bond lengths are 2.66 Å. In the second Cd2+ site, Cd2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Cd–N bond distances ranging from 2.61–2.91 Å. In the third Cd2+ site, Cd2+ is bonded in a 2-coordinate geometry to four N3- atoms. There are two shorter (2.30 Å) and two longer (2.68 Å) Cd–N bond lengths. In the fourth Cd2+ site, Cd2+ is bonded in a 2-coordinate geometry to five N3- atoms. There are a spread of Cd–N bond distances ranging from 2.31–2.91 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.56–1.66 Å. In the second P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.57–1.66 Å. In the third P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.57–1.67 Å. In the fourth P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.59–1.67 Å. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two equivalent P5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and two equivalent P5+ atoms. In the third N3- site, N3- is bonded in a linear geometry to two Cd2+ and two P5+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to two equivalent P5+ atoms. In the fifth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cd2+ and two P5+ atoms. In the sixth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Cd2+ and two equivalent P5+ atoms. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Cd2+ and two equivalent P5+ atoms. In the eighth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cd2+ and two P5+ atoms. In the ninth N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and two equivalent P5+ atoms. In the tenth N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and two equivalent P5+ atoms. In the eleventh N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Cd2+ and two equivalent P5+ atoms. In the twelfth N3- site, N3- is bonded in a trigonal planar geometry to one Cd2+ and two P5+ atoms.},
doi = {10.17188/1745865},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}