Materials Data on Pb2Se(NO4)2 by Materials Project

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

DOI:https://doi.org/10.17188/1277823· OSTI ID:1277823

Pb2Se(NO4)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.85 Å. In the second Pb4+ site, Pb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.87 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. Se2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.75 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Pb4+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb4+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb4+ and one Se2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Pb4+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Pb4+ and one Se2- 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: 1277823
• Report Number(s): mp-615850
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
N-O-Pb-Se
Pb2Se(NO4)2
crystal structure