U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NbTeI3 by Materials Project
Abstract
NbTeI3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Nb5+ is bonded to two equivalent Te2- and five I1- atoms to form a mixture of distorted edge and face-sharing NbTe2I5 pentagonal bipyramids. There are one shorter (2.80 Å) and one longer (2.90 Å) Nb–Te bond lengths. There are a spread of Nb–I bond distances ranging from 2.80–3.00 Å. Te2- is bonded in a 9-coordinate geometry to two equivalent Nb5+, one Te2-, and six I1- atoms. The Te–Te bond length is 2.72 Å. There are a spread of Te–I bond distances ranging from 3.64–4.49 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Nb5+ and one Te2- atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Nb5+ and three equivalent Te2- atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Nb5+ and two equivalent Te2- atoms.
- Publication Date:
- Other Number(s):
- mp-540924
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; I-Nb-Te; NbTeI3; crystal structure
- OSTI Identifier:
- 1264868
- DOI:
- https://doi.org/10.17188/1264868
Citation Formats
Materials Data on NbTeI3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1264868.
Materials Data on NbTeI3 by Materials Project. United States. doi:https://doi.org/10.17188/1264868
2020.
"Materials Data on NbTeI3 by Materials Project". United States. doi:https://doi.org/10.17188/1264868. https://www.osti.gov/servlets/purl/1264868. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1264868,
title = {Materials Data on NbTeI3 by Materials Project},
abstractNote = {NbTeI3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Nb5+ is bonded to two equivalent Te2- and five I1- atoms to form a mixture of distorted edge and face-sharing NbTe2I5 pentagonal bipyramids. There are one shorter (2.80 Å) and one longer (2.90 Å) Nb–Te bond lengths. There are a spread of Nb–I bond distances ranging from 2.80–3.00 Å. Te2- is bonded in a 9-coordinate geometry to two equivalent Nb5+, one Te2-, and six I1- atoms. The Te–Te bond length is 2.72 Å. There are a spread of Te–I bond distances ranging from 3.64–4.49 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Nb5+ and one Te2- atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Nb5+ and three equivalent Te2- atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Nb5+ and two equivalent Te2- atoms.},
doi = {10.17188/1264868},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}