Materials Data on K4Nb11Al2O20F by Materials Project
K4Nb11Al2O20F crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a 11-coordinate geometry to ten O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.95–3.09 Å. The K–F bond length is 2.74 Å. There are three inequivalent Nb+2.82+ sites. In the first Nb+2.82+ site, Nb+2.82+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with five NbO5 square pyramids, corners with two equivalent AlO4 tetrahedra, and an edgeedge with one NbO5 square pyramid. There are a spread of Nb–O bond distances ranging from 2.09–2.19 Å. In the second Nb+2.82+ site, Nb+2.82+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Nb–O bond lengths are 2.14 Å. In the third Nb+2.82+ site, Nb+2.82+ is bonded to four equivalent O2- and one F1- atom to form corner-sharing NbO4F square pyramids. All Nb–O bond lengths are 2.09 Å. The Nb–F bond length is 2.37 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with eight equivalent NbO5 square pyramids. All Al–O bond lengths are 1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent K1+ and three Nb+2.82+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+, two equivalent Nb+2.82+, and one Al3+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent K1+ and three Nb+2.82+ atoms. F1- is bonded in an octahedral geometry to four equivalent K1+ and two equivalent Nb+2.82+ 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:
- 1269738
- Report Number(s):
- mp-557200
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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