Materials Data on MnAs3(PbO3)3 by Materials Project

Abstract

MnAs3(PbO3)3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.28 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–3.10 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.29–3.09 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.29–3.20 Å. There are three inequivalent As+3.33+ sites. In the first As+3.33+ site, As+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All As–O bond lengths are 1.83 Å. In the second As+3.33+ site, As+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.79–1.82 Å. In the third As+3.33+ site, As+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.74–1.91 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, two Pb2+, and one As+3.33+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+3.33+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+, two Pb2+, and one As+3.33+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, two Pb2+, and one As+3.33+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb2+ and one As+3.33+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, two Pb2+, and one As+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+, two Pb2+, and one As+3.33+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+, two Pb2+, and one As+3.33+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one As+3.33+ atom.