Materials Data on B2Pb2S5 by Materials Project

Abstract

B2Pb2S5 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.91–1.95 Å. In the second B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.91–1.95 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.78–3.28 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.84–3.67 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two B3+ and three Pb2+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to two B3+ and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one B3+ and four Pb2+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two equivalent B3+ and two equivalent Pb2+ atoms. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the sixth S2- site, S2- is bonded in a water-like geometry to two equivalent B3+ and four Pb2+ atoms.