Materials Data on BaSrPb6 by Materials Project

Abstract

BaSrPb6 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve Pb atoms to form BaPb12 cuboctahedra that share corners with six equivalent BaPb12 cuboctahedra, corners with six SrPb12 cuboctahedra, faces with three equivalent BaPb12 cuboctahedra, and faces with three equivalent SrPb12 cuboctahedra. There are nine shorter (3.64 Å) and three longer (3.65 Å) Ba–Pb bond lengths. In the second Ba site, Ba is bonded to twelve Pb atoms to form BaPb12 cuboctahedra that share corners with three equivalent SrPb12 cuboctahedra, corners with nine BaPb12 cuboctahedra, and faces with six SrPb12 cuboctahedra. There are a spread of Ba–Pb bond distances ranging from 3.63–3.65 Å. In the third Ba site, Ba is bonded to twelve Pb atoms to form BaPb12 cuboctahedra that share corners with nine BaPb12 cuboctahedra, faces with three equivalent BaPb12 cuboctahedra, and faces with four SrPb12 cuboctahedra. There are a spread of Ba–Pb bond distances ranging from 3.63–3.67 Å. There are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve Pb atoms to form SrPb12 cuboctahedra that share corners with three equivalent BaPb12 cuboctahedra, corners with six equivalent SrPb12 cuboctahedra, a faceface with one SrPb12 cuboctahedra, and faces with six BaPb12 cuboctahedra. There are nine shorter (3.63 Å) and three longer (3.65 Å) Sr–Pb bond lengths. In the second Sr site, Sr is bonded to twelve Pb atoms to form SrPb12 cuboctahedra that share corners with three equivalent BaPb12 cuboctahedra, corners with six equivalent SrPb12 cuboctahedra, faces with three equivalent BaPb12 cuboctahedra, and faces with four SrPb12 cuboctahedra. There are nine shorter (3.63 Å) and three longer (3.65 Å) Sr–Pb bond lengths. In the third Sr site, Sr is bonded to twelve Pb atoms to form SrPb12 cuboctahedra that share corners with three equivalent BaPb12 cuboctahedra, corners with six equivalent SrPb12 cuboctahedra, faces with three equivalent SrPb12 cuboctahedra, and faces with four BaPb12 cuboctahedra. There are nine shorter (3.63 Å) and three longer (3.64 Å) Sr–Pb bond lengths. There are six inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted square co-planar geometry to three Ba and one Sr atom. In the second Pb site, Pb is bonded in a distorted square co-planar geometry to two Ba and two equivalent Sr atoms. In the third Pb site, Pb is bonded in a distorted square co-planar geometry to one Ba and three Sr atoms. In the fourth Pb site, Pb is bonded in a distorted square co-planar geometry to one Ba and three Sr atoms. In the fifth Pb site, Pb is bonded in a 4-coordinate geometry to three Ba and one Sr atom. In the sixth Pb site, Pb is bonded in a 4-coordinate geometry to two equivalent Ba and two Sr atoms.