Materials Data on Ca3Nb4(O6F)2 by Materials Project
Ca3Nb4(O6F)2 crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Ca–O bond distances ranging from 2.49–2.77 Å. Both Ca–F bond lengths are 2.25 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Nb–O bond distances ranging from 1.99–2.03 Å. In the second Nb5+ site, Nb5+ is bonded to six equivalent O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Nb–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Nb5+ atoms. F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms.
- 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:
- 1268118
- Report Number(s):
- mp-554801
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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