U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Nb3Cl5O2 by Materials Project
Abstract
Nb3O2Cl5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to two equivalent O2- and four Cl1- atoms to form a mixture of distorted corner and edge-sharing NbCl4O2 octahedra. The corner-sharing octahedral tilt angles are 22°. There are one shorter (2.05 Å) and one longer (2.17 Å) Nb–O bond lengths. There are a spread of Nb–Cl bond distances ranging from 2.43–2.64 Å. In the second Nb3+ site, Nb3+ is bonded to two equivalent O2- and four Cl1- atoms to form distorted edge-sharing NbCl4O2 octahedra. Both Nb–O bond lengths are 2.04 Å. There are a spread of Nb–Cl bond distances ranging from 2.47–2.63 Å. O2- is bonded in a 3-coordinate geometry to three Nb3+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nb3+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to threemore »
- Publication Date:
- Other Number(s):
- mp-29924
- 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; Nb3Cl5O2; crystal structure
- OSTI Identifier:
- 1204347
- DOI:
- https://doi.org/10.17188/1204347
Citation Formats
Materials Data on Nb3Cl5O2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1204347.
Materials Data on Nb3Cl5O2 by Materials Project. United States. doi:https://doi.org/10.17188/1204347
2020.
"Materials Data on Nb3Cl5O2 by Materials Project". United States. doi:https://doi.org/10.17188/1204347. https://www.osti.gov/servlets/purl/1204347. Pub date:Thu Apr 30 04:00:00 UTC 2020
@article{osti_1204347,
title = {Materials Data on Nb3Cl5O2 by Materials Project},
abstractNote = {Nb3O2Cl5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to two equivalent O2- and four Cl1- atoms to form a mixture of distorted corner and edge-sharing NbCl4O2 octahedra. The corner-sharing octahedral tilt angles are 22°. There are one shorter (2.05 Å) and one longer (2.17 Å) Nb–O bond lengths. There are a spread of Nb–Cl bond distances ranging from 2.43–2.64 Å. In the second Nb3+ site, Nb3+ is bonded to two equivalent O2- and four Cl1- atoms to form distorted edge-sharing NbCl4O2 octahedra. Both Nb–O bond lengths are 2.04 Å. There are a spread of Nb–Cl bond distances ranging from 2.47–2.63 Å. O2- is bonded in a 3-coordinate geometry to three Nb3+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nb3+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nb3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb3+ atoms.},
doi = {10.17188/1204347},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}