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Materials Data on Ca3Bi2O7 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1320536· OSTI ID:1320536
Ca3Bi2O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.76 Å. Bi4+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of Bi–O bond distances ranging from 2.23–2.32 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+ and one Bi4+ atom to form distorted OCa3Bi tetrahedra that share corners with six equivalent OCa3Bi tetrahedra and a cornercorner with one OCa2Bi2 trigonal pyramid. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Bi4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Bi4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Bi4+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with two equivalent OCa3Bi tetrahedra and corners with two equivalent OCa2Bi2 trigonal pyramids.
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:
1320536
Report Number(s):
mvc-3359
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Bi-Ca-O
Ca3Bi2O7
crystal structure