Materials Data on CaCr4O8 by Materials Project

Dataset · Wed Jul 22 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1318595· OSTI ID:1318595

CaCr4O8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.62 Å. There are four inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Cr–O bond distances ranging from 1.97–2.08 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Cr–O bond distances ranging from 1.85–2.11 Å. In the third Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Cr–O bond distances ranging from 1.84–2.00 Å. In the fourth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Cr–O bond distances ranging from 1.95–2.08 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Cr+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Cr+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr+3.50+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and three Cr+3.50+ atoms to form a mixture of distorted edge and corner-sharing OCa2Cr3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to two equivalent Ca2+ and three Cr+3.50+ atoms to form a mixture of distorted edge and corner-sharing OCa2Cr3 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr+3.50+ 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: 1318595
• Report Number(s): mvc-12611
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Cr-O
CaCr4O8
crystal structure