Materials Data on Cs2Ba2(CO3)3 by Materials Project
Cs2Ba2(CO3)3 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (3.14 Å) and three longer (3.16 Å) Cs–O bond lengths. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.10 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, two equivalent Ba2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two equivalent Ba2+, and one C4+ 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:
- 1270382
- Report Number(s):
- mp-558539
- Country of Publication:
- United States
- Language:
- English
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