Materials Data on BaSr(PbO3)2 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1706830· OSTI ID:1706830

BaSr(PbO3)2 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.14 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.95 Å. Pb4+ is bonded to six O2- atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of Pb–O bond distances ranging from 2.20–2.25 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two equivalent Sr2+, and two equivalent Pb4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Sr2+, and two equivalent Pb4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Pb4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Pb4+ atoms to form distorted corner-sharing OSr2Pb2 tetrahedra.

• 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: 1706830
• Report Number(s): mp-1227843
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-O-Pb-Sr
BaSr(PbO3)2
crystal structure