Materials Data on BPb7Br3O7 by Materials Project

Abstract

BPb7O7Br3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are seven inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.94 Å. There are a spread of Pb–Br bond distances ranging from 2.97–3.42 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.71 Å. There are a spread of Pb–Br bond distances ranging from 3.53–3.57 Å. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.46 Å. There are a spread of Pb–Br bond distances ranging from 3.63–3.77 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.59 Å. There are one shorter (3.54 Å) and one longer (3.66 Å) Pb–Br bond lengths. In the fifth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.55 Å. There are a spread of Pb–Br bond distances ranging from 3.23–3.73 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.38 Å. There are one shorter (3.47 Å) and one longer (3.53 Å) Pb–Br bond lengths. In the seventh Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to four O2- and two equivalent Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.23–2.80 Å. There are one shorter (3.27 Å) and one longer (3.86 Å) Pb–Br bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the second O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to six Pb2+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Pb2+ atoms. In the third Br1- site, Br1- is bonded in a 8-coordinate geometry to eight Pb2+ atoms. In the fourth Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Pb2+ atoms.