Materials Data on KPb2Cl5 by Materials Project

Dataset · Wed May 10 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1282544· OSTI ID:1282544

KPb2Cl5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.45 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.74–3.58 Å. In the second Pb2+ site, Pb2+ is bonded to seven Cl1- atoms to form distorted edge-sharing PbCl7 pentagonal bipyramids. There are a spread of Pb–Cl bond distances ranging from 2.90–3.12 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two equivalent K1+ and three Pb2+ atoms to form distorted ClK2Pb3 square pyramids that share corners with thirteen ClK2Pb2 trigonal pyramids, edges with two equivalent ClK2Pb3 square pyramids, and edges with three ClK2Pb2 trigonal pyramids. In the second Cl1- site, Cl1- is bonded to two equivalent K1+ and two Pb2+ atoms to form distorted ClK2Pb2 trigonal pyramids that share corners with five equivalent ClK2Pb3 square pyramids, corners with six ClK2Pb2 trigonal pyramids, an edgeedge with one ClK2Pb3 square pyramid, and edges with three ClKPb3 trigonal pyramids. In the third Cl1- site, Cl1- is bonded to one K1+ and three Pb2+ atoms to form distorted ClKPb3 trigonal pyramids that share corners with four equivalent ClK2Pb3 square pyramids, corners with seven ClK2Pb2 trigonal pyramids, an edgeedge with one ClK2Pb3 square pyramid, and edges with three ClK2Pb2 trigonal pyramids. In the fourth Cl1- site, Cl1- is bonded to one K1+ and three Pb2+ atoms to form distorted ClKPb3 trigonal pyramids that share corners with four equivalent ClK2Pb3 square pyramids, corners with nine ClK2Pb2 trigonal pyramids, an edgeedge with one ClK2Pb3 square pyramid, and edges with two ClK2Pb2 trigonal pyramids. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and three Pb2+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1282544
• Report Number(s): mp-674993
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-K-Pb
KPb2Cl5
crystal structure