Materials Data on Be(PN2)2 by Materials Project

Dataset · Wed Jul 22 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1350842· OSTI ID:1350842

BeP2N4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Be2+ is bonded to four N3- atoms to form BeN4 tetrahedra that share corners with eight PN4 tetrahedra. There are a spread of Be–N bond distances ranging from 1.73–1.76 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with four equivalent BeN4 tetrahedra and corners with four PN4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) P–N bond length. In the second P5+ site, P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with four equivalent BeN4 tetrahedra and corners with four PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.63–1.65 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Be2+ and two equivalent P5+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Be2+ and two equivalent P5+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to one Be2+ and two P5+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one Be2+ 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: 1350842
• Report Number(s): mp-1019545
• Country of Publication: United States
• Language: English

Related Subjects

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