Materials Data on Pb12Br7ClO8 by Materials Project

Abstract

Pb12O8Br7Cl crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2-, four Br1-, and one Cl1- atom. Both Pb–O bond lengths are 2.30 Å. There are a spread of Pb–Br bond distances ranging from 3.19–3.77 Å. The Pb–Cl bond length is 3.21 Å. In the second Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2-, three Br1-, and one Cl1- atom. Both Pb–O bond lengths are 2.30 Å. There are one shorter (3.30 Å) and two longer (3.39 Å) Pb–Br bond lengths. The Pb–Cl bond length is 3.06 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and five Br1- atoms. Both Pb–O bond lengths are 2.31 Å. There are a spread of Pb–Br bond distances ranging from 3.14–3.79 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and five Br1- atoms. Both Pb–O bond lengths are 2.31 Å. There are a spread of Pb–Br bond distances ranging from 3.14–3.83 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are two shorter (2.39 Å) and two longer (2.49 Å) Pb–O bond lengths. There are two shorter (3.50 Å) and one longer (3.64 Å) Pb–Br bond lengths. In the sixth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are two shorter (2.39 Å) and two longer (2.49 Å) Pb–O bond lengths. There are two shorter (3.51 Å) and one longer (3.63 Å) Pb–Br bond lengths. In the seventh Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2-, one Br1-, and two equivalent Cl1- atoms. There are two shorter (2.39 Å) and two longer (2.49 Å) Pb–O bond lengths. The Pb–Br bond length is 3.61 Å. Both Pb–Cl bond lengths are 3.48 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are two shorter (2.39 Å) and two longer (2.50 Å) Pb–O bond lengths. There are two shorter (3.52 Å) and one longer (3.65 Å) Pb–Br bond lengths. In the ninth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2-, three Br1-, and one Cl1- atom. Both Pb–O bond lengths are 2.26 Å. There are one shorter (3.10 Å) and two longer (3.70 Å) Pb–Br bond lengths. The Pb–Cl bond length is 3.24 Å. In the tenth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and four Br1- atoms. Both Pb–O bond lengths are 2.26 Å. There are a spread of Pb–Br bond distances ranging from 3.09–3.67 Å. In the eleventh Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and four Br1- atoms. Both Pb–O bond lengths are 2.26 Å. There are a spread of Pb–Br bond distances ranging from 3.06–3.67 Å. In the twelfth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and two Br1- atoms. Both Pb–O bond lengths are 2.25 Å. There are one shorter (3.08 Å) and one longer (3.34 Å) Pb–Br bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded to four Pb2+ atoms to form distorted OPb4 tetrahedra that share corners with two equivalent OPb4Br tetrahedra and edges with three OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb2+ and one Br1- atom to form distorted OPb4Br tetrahedra that share corners with two equivalent OPb4 tetrahedra, edges with two OPb4 tetrahedra, and a faceface with one OPb4Br tetrahedra. The O–Br bond length is 3.54 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to five Pb2+ atoms. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to five Pb2+, two equivalent O2-, one Br1-, and two equivalent Cl1- atoms. The Br–Br bond length is 3.93 Å. Both Br–Cl bond lengths are 3.90 Å. In the fifth Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Pb2+ atoms. In the sixth Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Pb2+ atoms. In the seventh Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Pb2+ and one Br1- atom. Cl1- is bonded in a 3-coordinate geometry to five Pb2+ and two equivalent Br1- atoms.