Materials Data on Ba3Na3(CO3)5 by Materials Project
Na3Ba3(CO3)5 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.78 Å. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.92 Å. There are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three equivalent O atoms. All C–O bond lengths are 1.30 Å. In the third C site, C is bonded in a trigonal planar geometry to three equivalent O atoms. All C–O bond lengths are 1.30 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Na, one Ba, and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Na, two equivalent Ba, and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Ba and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Na, two equivalent Ba, and one C 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:
- 1684022
- Report Number(s):
- mp-1214668
- Country of Publication:
- United States
- Language:
- English
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