Materials Data on Ba2PrF7 by Materials Project
Ba2PrF7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.19 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.83 Å. Pr3+ is bonded to seven F1- atoms to form distorted corner-sharing PrF7 pentagonal bipyramids. There are a spread of Pr–F bond distances ranging from 2.35–2.40 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Pr3+ atom. In the second F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 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 1-coordinate geometry to three equivalent Ba2+ and one Pr3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Pr3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Pr3+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Pr3+ atom.
- 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:
- 1282909
- Report Number(s):
- mp-676002
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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