Materials Data on Pb4Br3NO16 by Materials Project

Abstract

Pb4NO16Br3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–3.04 Å. In the second Pb3+ site, Pb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.87 Å. In the third Pb3+ site, Pb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–3.02 Å. In the fourth Pb3+ site, Pb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–3.08 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Pb3+ and one Br5+ atom. The O–Br bond length is 1.72 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pb3+ and one Br5+ atom. The O–Br bond length is 1.70 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb3+ and one Br5+ atom. The O–Br bond length is 1.67 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb3+ and one Br5+ atom. The O–Br bond length is 1.70 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb3+ and one Br5+ atom. The O–Br bond length is 1.70 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb3+ and one Br5+ atom. The O–Br bond length is 1.68 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one Br5+ atom. The O–Br bond length is 1.70 Å. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb3+ and one Br5+ atom. The O–Br bond length is 1.72 Å. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.67 Å. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Pb3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Pb3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Pb3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Pb3+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Pb3+ and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Pb3+ and one N5+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. There are three inequivalent Br5+ sites. In the first Br5+ site, Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. In the second Br5+ site, Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. In the third Br5+ site, Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.