Materials Data on Rb6Pb5Cl16 by Materials Project

Abstract

Rb6Pb5Cl16 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.47–3.55 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.29–3.91 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.29–3.87 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.21–3.50 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.35–3.88 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.35–3.86 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.76–3.37 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.94–3.34 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.90–3.24 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Rb1+ and two equivalent Pb2+ atoms to form distorted ClRb3Pb2 trigonal bipyramids that share corners with four equivalent ClRb4Pb trigonal bipyramids and an edgeedge with one ClRb3Pb2 trigonal bipyramid. In the second Cl1- site, Cl1- is bonded to four Rb1+ and one Pb2+ atom to form distorted ClRb4Pb trigonal bipyramids that share corners with four equivalent ClRb3Pb2 trigonal bipyramids and an edgeedge with one ClRb4Pb trigonal bipyramid. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two Pb2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Rb1+ and three Pb2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Rb1+ and two Pb2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Rb1+ and three Pb2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to five Rb1+ and one Pb2+ atom. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Rb1+ and two equivalent Pb2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to two Rb1+ and four Pb2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Rb1+ and three Pb2+ atoms.