U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li4NbCr(TeO6)2 by Materials Project
Abstract
Li4NbCr(TeO6)2 is pyrite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.51 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.47 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.33 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.00 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of Nb–O bond distances ranging from 1.95–2.06 Å. Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1177314
- 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; Li4NbCr(TeO6)2; Cr-Li-Nb-O-Te
- OSTI Identifier:
- 1748927
- DOI:
- https://doi.org/10.17188/1748927
Citation Formats
The Materials Project. Materials Data on Li4NbCr(TeO6)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1748927.
The Materials Project. Materials Data on Li4NbCr(TeO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1748927
The Materials Project. 2020.
"Materials Data on Li4NbCr(TeO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1748927. https://www.osti.gov/servlets/purl/1748927. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1748927,
title = {Materials Data on Li4NbCr(TeO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4NbCr(TeO6)2 is pyrite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.51 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.47 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.33 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.00 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of Nb–O bond distances ranging from 1.95–2.06 Å. Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Cr–O bond distances ranging from 2.00–2.07 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Te–O bond distances ranging from 1.91–2.00 Å. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Te–O bond distances ranging from 1.92–2.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb5+, and one Te5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr5+, and one Te5+ atom. In the third O2- site, O2- is bonded to two Li1+, one Cr5+, and one Te5+ atom to form distorted corner-sharing OLi2CrTe tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb5+, and one Te5+ atom. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Cr5+, and one Te5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb5+, and one Te5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, and one Te5+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one Cr5+, and one Te5+ atom to form a mixture of distorted corner and edge-sharing OLi2CrTe tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb5+, and one Te5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr5+, and one Te5+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one Cr5+, and one Te5+ atom to form a mixture of distorted corner and edge-sharing OLi2CrTe tetrahedra. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb5+, and one Te5+ atom.},
doi = {10.17188/1748927},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}
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