Materials Data on KLi4NbO5 by Materials Project
KLi4NbO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.83–2.99 Å. There are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one LiO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, an edgeedge with one LiO5 square pyramid, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.23 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with two equivalent LiO5 square pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO5 square pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent LiO5 square pyramids, corners with three LiO4 tetrahedra, an edgeedge with one LiO5 square pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.89–2.54 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, three Li1+, and one Nb5+ atom. In the third O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form distorted edge-sharing OLi5Nb octahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Li1+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, three Li1+, and one Nb5+ 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:
- 1269602
- Report Number(s):
- mp-556902
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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