DOI: 10.17188/1683864
title: Materials Data on Pb3C6(N3O4)2 by Materials Project

description: Pb3C6(N3O4)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Pb+3.33+ sites. In the first Pb+3.33+ site, Pb+3.33+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Pb–N bond length is 2.44 Å. There are a spread of Pb–O bond distances ranging from 2.26–3.01 Å. In the second Pb+3.33+ site, Pb+3.33+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Pb–N bond length is 2.45 Å. There are a spread of Pb–O bond distances ranging from 2.27–3.06 Å. In the third Pb+3.33+ site, Pb+3.33+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.32 Å) and one longer (2.34 Å) Pb–N bond lengths. There are a spread of Pb–O bond distances ranging from 2.15–2.80 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.33 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.29 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.37 Å. The C–O bond length is 1.27 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.29 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.40 Å) C–N bond length. The C–O bond length is 1.28 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.37 Å. The C–O bond length is 1.26 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Pb+3.33+ and two C4+ atoms. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Pb+3.33+ and two C4+ atoms. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fifth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Pb+3.33+ and two C4+ atoms. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to one Pb+3.33+ and two C4+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Pb+3.33+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Pb+3.33+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Pb+3.33+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two Pb+3.33+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to three Pb+3.33+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Pb+3.33+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Pb+3.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Pb+3.33+ atoms.