Materials Data on Ba12Cl5F19 by Materials Project
Ba12F19Cl5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to four equivalent Cl1- and five F1- atoms. All Ba–Cl bond lengths are 3.40 Å. There are a spread of Ba–F bond distances ranging from 2.54–2.73 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Ba–Cl bond lengths are 3.37 Å. There are a spread of Ba–F bond distances ranging from 2.62–3.07 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Ba–Cl bond lengths are 3.43 Å. There are a spread of Ba–F bond distances ranging from 2.67–2.77 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 12-coordinate geometry to six Ba2+ and eight F1- atoms. There are a spread of Cl–F bond distances ranging from 3.45–3.53 Å. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six equivalent Ba2+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ba2+ and six equivalent Cl1- atoms. In the second F1- site, F1- is bonded to four Ba2+ and two equivalent Cl1- atoms to form a mixture of edge, face, and corner-sharing FBa4Cl2 tetrahedra. In the third F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the fifth F1- site, F1- is bonded to four Ba2+ and two equivalent Cl1- atoms to form a mixture of face and corner-sharing FBa4Cl2 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:
- 1271592
- Report Number(s):
- mp-560641
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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