DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Nb(H2Se)2 by Materials Project

Abstract

(NbH3Se2)2H2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four hydrogen molecules and two NbH3Se2 sheets oriented in the (0, 0, 1) direction. In each NbH3Se2 sheet, Nb2+ is bonded in a 6-coordinate geometry to three H+0.50+ and three equivalent Se2- atoms. There is two shorter (1.88 Å) and one longer (1.90 Å) Nb–H bond length. There are one shorter (2.81 Å) and two longer (2.83 Å) Nb–Se bond lengths. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a T-shaped geometry to one Nb2+ and two equivalent Se2- atoms. There is one shorter (1.95 Å) and one longer (1.98 Å) H–Se bond length. In the second H+0.50+ site, H+0.50+ is bonded in a T-shaped geometry to one Nb2+ and two equivalent Se2- atoms. Both H–Se bond lengths are 1.94 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a hexagonal planar geometry to six H+0.50+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Nb2+ atoms.

Publication Date:
Other Number(s):
mp-1220729
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Nb(H2Se)2; H-Nb-Se
OSTI Identifier:
1724954
DOI:
https://doi.org/10.17188/1724954

Citation Formats

The Materials Project. Materials Data on Nb(H2Se)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1724954.
The Materials Project. Materials Data on Nb(H2Se)2 by Materials Project. United States. doi:https://doi.org/10.17188/1724954
The Materials Project. 2020. "Materials Data on Nb(H2Se)2 by Materials Project". United States. doi:https://doi.org/10.17188/1724954. https://www.osti.gov/servlets/purl/1724954. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1724954,
title = {Materials Data on Nb(H2Se)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(NbH3Se2)2H2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four hydrogen molecules and two NbH3Se2 sheets oriented in the (0, 0, 1) direction. In each NbH3Se2 sheet, Nb2+ is bonded in a 6-coordinate geometry to three H+0.50+ and three equivalent Se2- atoms. There is two shorter (1.88 Å) and one longer (1.90 Å) Nb–H bond length. There are one shorter (2.81 Å) and two longer (2.83 Å) Nb–Se bond lengths. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a T-shaped geometry to one Nb2+ and two equivalent Se2- atoms. There is one shorter (1.95 Å) and one longer (1.98 Å) H–Se bond length. In the second H+0.50+ site, H+0.50+ is bonded in a T-shaped geometry to one Nb2+ and two equivalent Se2- atoms. Both H–Se bond lengths are 1.94 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a hexagonal planar geometry to six H+0.50+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Nb2+ atoms.},
doi = {10.17188/1724954},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}