Materials Data on CsB3PbF12 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1305232· OSTI ID:1305232

CsB3PbF12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Cs–F bond distances ranging from 3.02–3.25 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. All B–F bond lengths are 1.42 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.39–1.45 Å. Pb2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.53–3.06 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ and one Pb2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cs1+, one B3+, and one Pb2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ and one Pb2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cs1+, one B3+, and one Pb2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one B3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one B3+ and one Pb2+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one B3+ and one Pb2+ atom.

• 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: 1305232
• Report Number(s): mp-1004528
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Cs-F-Pb
CsB3PbF12
crystal structure