Materials Data on Sr2MnBiPbO6 by Materials Project

BiPbSr2MnO6 crystallizes in the monoclinic P2 space group. The structure is two-dimensional and consists of one BiPbSr2MnO6 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.94 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.97 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (1.95 Å) and two longer (2.26 Å) Mn–O bond lengths. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (1.94 Å) and two longer (2.38 Å) Mn–O bond lengths. Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.34 Å. Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.13 Å) and one longer (2.14 Å) Bi–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two Mn3+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to four Sr2+ and two Mn3+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn3+, and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+, one Pb2+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+, one Pb2+, and one Bi3+ atom.