Materials Data on LiNb8O14 by Materials Project
Abstract
LiNb8O14 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.79 Å. There are three inequivalent Nb+3.38+ sites. In the first Nb+3.38+ site, Nb+3.38+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, and edges with two equivalent NbO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.98–2.07 Å. In the second Nb+3.38+ site, Nb+3.38+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with four equivalent NbO6 octahedra and corners with six equivalent NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–43°. There are a spread of Nb–O bond distances ranging from 2.10–2.18 Å. In the third Nb+3.38+ site, Nb+3.38+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 48°.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-772216
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; LiNb8O14; Li-Nb-O
- OSTI Identifier:
- 1301110
- DOI:
- https://doi.org/10.17188/1301110
Citation Formats
The Materials Project. Materials Data on LiNb8O14 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1301110.
The Materials Project. Materials Data on LiNb8O14 by Materials Project. United States. doi:https://doi.org/10.17188/1301110
The Materials Project. 2020.
"Materials Data on LiNb8O14 by Materials Project". United States. doi:https://doi.org/10.17188/1301110. https://www.osti.gov/servlets/purl/1301110. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1301110,
title = {Materials Data on LiNb8O14 by Materials Project},
author = {The Materials Project},
abstractNote = {LiNb8O14 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.79 Å. There are three inequivalent Nb+3.38+ sites. In the first Nb+3.38+ site, Nb+3.38+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, and edges with two equivalent NbO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.98–2.07 Å. In the second Nb+3.38+ site, Nb+3.38+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with four equivalent NbO6 octahedra and corners with six equivalent NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–43°. There are a spread of Nb–O bond distances ranging from 2.10–2.18 Å. In the third Nb+3.38+ site, Nb+3.38+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Nb–O bond distances ranging from 2.04–2.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+3.38+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb+3.38+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three Nb+3.38+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.38+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Nb+3.38+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.38+ atoms.},
doi = {10.17188/1301110},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}