Materials Data on PBrNF by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1270825· OSTI ID:1270825

PFNBr crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four PFNBr clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two equivalent N3-, one Br1-, and one F1- atom to form distorted corner-sharing PBrN2F tetrahedra. Both P–N bond lengths are 1.59 Å. The P–Br bond length is 2.18 Å. The P–F bond length is 1.57 Å. In the second P5+ site, P5+ is bonded to two N3-, one Br1-, and one F1- atom to form distorted corner-sharing PBrN2F tetrahedra. Both P–N bond lengths are 1.59 Å. The P–Br bond length is 2.18 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 Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the second Br1- site, Br1- 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.

• 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: 1270825
• Report Number(s): mp-559366
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Br-F-N-P
PBrNF
crystal structure