Materials Data on Ca3ReO6 by Materials Project

Dataset · Sat Jul 18 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1313235· OSTI ID:1313235

Ca3ReO6 crystallizes in the monoclinic P2_1/c 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 eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.99 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. There are a spread of Ca–O bond distances ranging from 2.28–2.34 Å. Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. There is two shorter (1.94 Å) and four longer (1.95 Å) Re–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and one Re6+ atom to form distorted corner-sharing OCa3Re tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+ and one Re6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Re6+ 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: 1313235
• Report Number(s): mp-9457
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-O-Re
Ca3ReO6
crystal structure