Materials Data on PBr2N by Materials Project

Dataset · Thu May 11 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1281132· OSTI ID:1281132

PNBr2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two PNBr2 clusters. there are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two Br1- atoms to form corner-sharing PBr2N2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.59 Å) P–N bond length. Both P–Br bond lengths are 2.21 Å. In the second P5+ site, P5+ is bonded to two N3- and two Br1- atoms to form corner-sharing PBr2N2 tetrahedra. Both P–N bond lengths are 1.58 Å. There are one shorter (2.20 Å) and one longer (2.22 Å) P–Br bond lengths. In the third P5+ site, P5+ is bonded to two N3- and two Br1- atoms to form corner-sharing PBr2N2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.59 Å) P–N bond length. There are one shorter (2.20 Å) and one longer (2.22 Å) P–Br bond lengths. In the fourth P5+ site, P5+ is bonded to two N3- and two Br1- atoms to form corner-sharing PBr2N2 tetrahedra. Both P–N bond lengths are 1.59 Å. Both P–Br bond lengths are 2.21 Å. In the fifth P5+ site, P5+ is bonded to two N3- and two Br1- atoms to form corner-sharing PBr2N2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.59 Å) P–N bond length. Both P–Br bond lengths are 2.23 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. There are ten 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. In the third Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the eighth Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the tenth Br1- site, Br1- 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: 1281132
• Report Number(s): mp-652220
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Br-N-P
PBr2N
crystal structure