U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NbCl2O by Materials Project
Abstract
NbOCl2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two NbOCl2 sheets oriented in the (1, 0, 0) direction. Nb4+ is bonded to two equivalent O2- and four Cl1- atoms to form a mixture of distorted edge and corner-sharing NbCl4O2 octahedra. The corner-sharing octahedral tilt angles are 3°. There is one shorter (1.83 Å) and one longer (2.14 Å) Nb–O bond length. There are a spread of Nb–Cl bond distances ranging from 2.46–2.55 Å. O2- is bonded in a linear geometry to two equivalent Nb4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Nb4+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms.
- Publication Date:
- Other Number(s):
- mp-1025567
- 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; Cl-Nb-O; NbCl2O; crystal structure
- OSTI Identifier:
- 1355378
- DOI:
- https://doi.org/10.17188/1355378
Citation Formats
Materials Data on NbCl2O by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1355378.
Materials Data on NbCl2O by Materials Project. United States. doi:https://doi.org/10.17188/1355378
2020.
"Materials Data on NbCl2O by Materials Project". United States. doi:https://doi.org/10.17188/1355378. https://www.osti.gov/servlets/purl/1355378. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1355378,
title = {Materials Data on NbCl2O by Materials Project},
abstractNote = {NbOCl2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two NbOCl2 sheets oriented in the (1, 0, 0) direction. Nb4+ is bonded to two equivalent O2- and four Cl1- atoms to form a mixture of distorted edge and corner-sharing NbCl4O2 octahedra. The corner-sharing octahedral tilt angles are 3°. There is one shorter (1.83 Å) and one longer (2.14 Å) Nb–O bond length. There are a spread of Nb–Cl bond distances ranging from 2.46–2.55 Å. O2- is bonded in a linear geometry to two equivalent Nb4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Nb4+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms.},
doi = {10.17188/1355378},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}