Materials Data on Pb2SeN2O9 by Materials Project

Abstract

Pb2N2SeO9 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–3.03 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–3.13 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 trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. Se4+ is bonded in a 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Pb2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Pb2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two Pb2+ and one N5+ atom.