Materials Data on Ba2CoCl6 by Materials Project
Ba2CoCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.17–3.56 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.14–3.63 Å. Co2+ is bonded to six Cl1- atoms to form edge-sharing CoCl6 octahedra. There are a spread of Co–Cl bond distances ranging from 2.34–2.55 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one Co2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Co2+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one Co2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Ba2+ and one Co2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Co2+ atoms. In the sixth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing ClBa4 tetrahedra.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1204267
- Report Number(s):
- mp-29812
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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