Materials Data on Sr3Ca(PbO4)2 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1666757· OSTI ID:1666757

Sr3Ca(PbO4)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.99 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.79 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.97 Å. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.86 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.17–2.32 Å. In the second Pb4+ site, Pb4+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.15–2.35 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+, one Ca2+, and two equivalent Pb4+ atoms to form distorted OSr2CaPb2 trigonal bipyramids that share corners with twelve OSr2CaPb2 trigonal bipyramids and edges with eight OSr2Ca2Pb trigonal bipyramids. In the second O2- site, O2- is bonded to three Sr2+ and two equivalent Pb4+ atoms to form distorted OSr3Pb2 trigonal bipyramids that share corners with twelve OSr2CaPb2 trigonal bipyramids and edges with eight OSr4Pb trigonal bipyramids. In the third O2- site, O2- is bonded to two Sr2+, one Ca2+, and two equivalent Pb4+ atoms to form a mixture of edge and corner-sharing OSr2CaPb2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to two Sr2+, one Ca2+, and two equivalent Pb4+ atoms to form a mixture of distorted edge and corner-sharing OSr2CaPb2 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and one Pb4+ atom to form a mixture of distorted edge and corner-sharing OSr2Ca2Pb trigonal bipyramids. In the sixth O2- site, O2- is bonded to four Sr2+ and one Pb4+ atom to form distorted OSr4Pb trigonal bipyramids that share corners with nine OSr2CaPb2 trigonal bipyramids and edges with ten OSr3Pb2 trigonal bipyramids. In the seventh O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and one Pb4+ atom to form a mixture of distorted edge and corner-sharing OSr2Ca2Pb trigonal bipyramids. In the eighth O2- site, O2- is bonded to four Sr2+ and one Pb4+ atom to form a mixture of distorted edge and corner-sharing OSr4Pb trigonal bipyramids.

• 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: 1666757
• Report Number(s): mp-1218395
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-O-Pb-Sr
Sr3Ca(PbO4)2
crystal structure