Materials Data on Cd(PN2)2 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1745865· OSTI ID:1745865

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1745865
• Report Number(s): mp-1196424
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cd(PN2)2
Cd-N-P
crystal structure