Materials Data on CaBi2O5 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1301521· OSTI ID:1301521

CaBi2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first 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 2.32–2.61 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ca–O bond distances ranging from 2.26–2.43 Å. There are three inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.57 Å. In the second Bi4+ site, Bi4+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one CaO6 octahedra and a cornercorner with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Bi–O bond distances ranging from 2.11–2.30 Å. In the third Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi4+ atoms to form distorted OBi4 trigonal pyramids that share corners with two OCa2Bi2 tetrahedra, corners with two equivalent OCa2Bi2 trigonal pyramids, edges with two OCa2Bi2 tetrahedra, and an edgeedge with one OBi4 trigonal pyramid. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two Bi4+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with two OCa2Bi2 tetrahedra, corners with two equivalent OBi4 trigonal pyramids, edges with two OCa2Bi2 tetrahedra, and an edgeedge with one OCa2Bi2 trigonal pyramid. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Bi4+ atoms. In the fourth O2- site, O2- is bonded to two Ca2+ and two Bi4+ atoms to form distorted OCa2Bi2 tetrahedra that share a cornercorner with one OCa2Bi2 tetrahedra, corners with two OBi4 trigonal pyramids, edges with two equivalent OCa2Bi2 tetrahedra, and edges with two OBi4 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Ca2+ and two Bi4+ atoms to form distorted OCa2Bi2 tetrahedra that share a cornercorner with one OCa2Bi2 tetrahedra, corners with two OBi4 trigonal pyramids, edges with two equivalent OCa2Bi2 tetrahedra, and edges with two OCa2Bi2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Bi4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Bi4+ 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: 1301521
• Report Number(s): mp-772874
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-Ca-O
CaBi2O5
crystal structure