DOI: 10.17188/1754412
title: Materials Data on Bi13Pb3Cl7O19 by Materials Project

description: Pb3Bi13O19Cl7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.89 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.97 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.22 Å) and two longer (2.43 Å) Pb–O bond lengths. There are thirteen inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.23 Å) and two longer (2.25 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.28 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.34 Å. There are two shorter (3.19 Å) and two longer (3.23 Å) Bi–Cl bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.34 Å. There are two shorter (3.27 Å) and two longer (3.29 Å) Bi–Cl bond lengths. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.75 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.72 Å. Both Bi–Cl bond lengths are 3.26 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.51 Å. Both Bi–Cl bond lengths are 3.43 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.38 Å. There are two shorter (3.29 Å) and two longer (3.43 Å) Bi–Cl bond lengths. In the ninth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.48 Å. There are two shorter (3.00 Å) and two longer (3.37 Å) Bi–Cl bond lengths. In the tenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.37 Å. There are two shorter (3.12 Å) and two longer (3.24 Å) Bi–Cl bond lengths. In the eleventh Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.27 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.47 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.22 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Pb2+ and two equivalent Bi3+ atoms to form distorted OBi2Pb2 tetrahedra that share corners with two equivalent OBi2Pb2 tetrahedra, a cornercorner with one OBiPb3 trigonal pyramid, and edges with five OBiPb3 tetrahedra. In the second O2- site, O2- is bonded to two Pb2+ and two equivalent Bi3+ atoms to form distorted OBi2Pb2 tetrahedra that share corners with six OBi2Pb2 tetrahedra, a cornercorner with one OBiPb3 trigonal pyramid, and an edgeedge with one OBi2Pb2 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with three OBi4 tetrahedra, a cornercorner with one OBiPb3 trigonal pyramid, and edges with four OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Pb2+ and three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Pb2+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded to three Pb2+ and one Bi3+ atom to form distorted OBiPb3 tetrahedra that share corners with five OBi2Pb2 tetrahedra, edges with two equivalent OBi2Pb2 tetrahedra, and edges with two equivalent OBiPb3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pb2+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded to two equivalent Pb2+ and two Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi2Pb2 tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pb2+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the twelfth O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with three OBi4 tetrahedra, corners with two equivalent OBiPb3 trigonal pyramids, and edges with two equivalent OBi4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the seventeenth O2- site, O2- is bonded to three Pb2+ and one Bi3+ atom to form distorted OBiPb3 trigonal pyramids that share corners with five OBi2Pb2 tetrahedra, corners with two equivalent OBiPb3 trigonal pyramids, and edges with two equivalent OBiPb3 tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Pb2+ and three Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Bi3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms.