U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaNb3(TeO4)4 by Materials Project
Abstract
NaNb3(TeO4)4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.93 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 15–36°. There are a spread of Nb–O bond distances ranging from 1.88–2.20 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–32°. There are a spread of Nb–O bond distances ranging from 1.97–2.03 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.84 Å) and two longer (1.94 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.80 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to six O2- atoms. There are amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-559336
- 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; NaNb3(TeO4)4; Na-Nb-O-Te
- OSTI Identifier:
- 1270809
- DOI:
- https://doi.org/10.17188/1270809
Citation Formats
The Materials Project. Materials Data on NaNb3(TeO4)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1270809.
The Materials Project. Materials Data on NaNb3(TeO4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1270809
The Materials Project. 2020.
"Materials Data on NaNb3(TeO4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1270809. https://www.osti.gov/servlets/purl/1270809. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1270809,
title = {Materials Data on NaNb3(TeO4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {NaNb3(TeO4)4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.93 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 15–36°. There are a spread of Nb–O bond distances ranging from 1.88–2.20 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–32°. There are a spread of Nb–O bond distances ranging from 1.97–2.03 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.84 Å) and two longer (1.94 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.80 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.92 Å. In the fourth Te4+ site, Te4+ is bonded in a 6-coordinate geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.95 Å) Te–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Nb5+, and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Te4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the ninth O2- site, O2- is bonded to two equivalent Na1+ and two Te4+ atoms to form distorted corner-sharing ONa2Te2 tetrahedra. In the tenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and two equivalent Te4+ atoms.},
doi = {10.17188/1270809},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 01 00:00:00 EDT 2020},
month = {Fri May 01 00:00:00 EDT 2020}
}