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

Title: Materials Data on Nb6HI11 by Materials Project

Abstract

HNb6I11 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to one H1- and five I1- atoms to form a mixture of distorted corner and face-sharing NbHI5 octahedra. The corner-sharing octahedra tilt angles range from 4–26°. The Nb–H bond length is 2.05 Å. There are a spread of Nb–I bond distances ranging from 2.85–2.99 Å. In the second Nb2+ site, Nb2+ is bonded to one H1- and five I1- atoms to form a mixture of distorted corner and face-sharing NbHI5 octahedra. The corner-sharing octahedra tilt angles range from 4–26°. The Nb–H bond length is 2.06 Å. There are a spread of Nb–I bond distances ranging from 2.87–2.99 Å. In the third Nb2+ site, Nb2+ is bonded to one H1- and five I1- atoms to form a mixture of distorted corner and face-sharing NbHI5 octahedra. The corner-sharing octahedra tilt angles range from 3–53°. The Nb–H bond length is 2.08 Å. There are a spread of Nb–I bond distances ranging from 2.87–3.03 Å. In the fourth Nb2+ site, Nb2+ is bonded to one H1- and five I1- atoms to form a mixture of distorted corner andmore » face-sharing NbHI5 octahedra. The corner-sharing octahedra tilt angles range from 3–54°. The Nb–H bond length is 2.04 Å. There are a spread of Nb–I bond distances ranging from 2.85–2.99 Å. In the fifth Nb2+ site, Nb2+ is bonded to one H1- and five I1- atoms to form a mixture of distorted corner and face-sharing NbHI5 octahedra. The corner-sharing octahedra tilt angles range from 4–53°. The Nb–H bond length is 2.05 Å. There are a spread of Nb–I bond distances ranging from 2.86–2.99 Å. In the sixth Nb2+ site, Nb2+ is bonded to one H1- and five I1- atoms to form a mixture of distorted corner and face-sharing NbHI5 octahedra. The corner-sharing octahedra tilt angles range from 4–54°. The Nb–H bond length is 2.02 Å. There are a spread of Nb–I bond distances ranging from 2.88–2.95 Å. H1- is bonded in an octahedral geometry to six Nb2+ atoms. There are eleven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three Nb2+ atoms. In the second I1- site, I1- is bonded in a bent 120 degrees geometry to two Nb2+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three Nb2+ atoms. In the fourth I1- site, I1- is bonded in a bent 150 degrees geometry to two Nb2+ atoms. In the fifth I1- site, I1- is bonded in a 5-coordinate geometry to three Nb2+ atoms. In the sixth I1- site, I1- is bonded in a 12-coordinate geometry to three Nb2+ atoms. In the seventh I1- site, I1- is bonded in a bent 120 degrees geometry to two Nb2+ atoms. In the eighth I1- site, I1- is bonded in a 5-coordinate geometry to three Nb2+ atoms. In the ninth I1- site, I1- is bonded in a 4-coordinate geometry to three Nb2+ atoms. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to three Nb2+ atoms. In the eleventh I1- site, I1- is bonded in a 6-coordinate geometry to three Nb2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1180573
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; Nb6HI11; H-I-Nb
OSTI Identifier:
1745933
DOI:
https://doi.org/10.17188/1745933

Citation Formats

The Materials Project. Materials Data on Nb6HI11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745933.
The Materials Project. Materials Data on Nb6HI11 by Materials Project. United States. doi:https://doi.org/10.17188/1745933
The Materials Project. 2020. "Materials Data on Nb6HI11 by Materials Project". United States. doi:https://doi.org/10.17188/1745933. https://www.osti.gov/servlets/purl/1745933. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1745933,
title = {Materials Data on Nb6HI11 by Materials Project},
author = {The Materials Project},
abstractNote = {HNb6I11 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to one H1- and five I1- atoms to form a mixture of distorted corner and face-sharing NbHI5 octahedra. The corner-sharing octahedra tilt angles range from 4–26°. The Nb–H bond length is 2.05 Å. There are a spread of Nb–I bond distances ranging from 2.85–2.99 Å. In the second Nb2+ site, Nb2+ is bonded to one H1- and five I1- atoms to form a mixture of distorted corner and face-sharing NbHI5 octahedra. The corner-sharing octahedra tilt angles range from 4–26°. The Nb–H bond length is 2.06 Å. There are a spread of Nb–I bond distances ranging from 2.87–2.99 Å. In the third Nb2+ site, Nb2+ is bonded to one H1- and five I1- atoms to form a mixture of distorted corner and face-sharing NbHI5 octahedra. The corner-sharing octahedra tilt angles range from 3–53°. The Nb–H bond length is 2.08 Å. There are a spread of Nb–I bond distances ranging from 2.87–3.03 Å. In the fourth Nb2+ site, Nb2+ is bonded to one H1- and five I1- atoms to form a mixture of distorted corner and face-sharing NbHI5 octahedra. The corner-sharing octahedra tilt angles range from 3–54°. The Nb–H bond length is 2.04 Å. There are a spread of Nb–I bond distances ranging from 2.85–2.99 Å. In the fifth Nb2+ site, Nb2+ is bonded to one H1- and five I1- atoms to form a mixture of distorted corner and face-sharing NbHI5 octahedra. The corner-sharing octahedra tilt angles range from 4–53°. The Nb–H bond length is 2.05 Å. There are a spread of Nb–I bond distances ranging from 2.86–2.99 Å. In the sixth Nb2+ site, Nb2+ is bonded to one H1- and five I1- atoms to form a mixture of distorted corner and face-sharing NbHI5 octahedra. The corner-sharing octahedra tilt angles range from 4–54°. The Nb–H bond length is 2.02 Å. There are a spread of Nb–I bond distances ranging from 2.88–2.95 Å. H1- is bonded in an octahedral geometry to six Nb2+ atoms. There are eleven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three Nb2+ atoms. In the second I1- site, I1- is bonded in a bent 120 degrees geometry to two Nb2+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three Nb2+ atoms. In the fourth I1- site, I1- is bonded in a bent 150 degrees geometry to two Nb2+ atoms. In the fifth I1- site, I1- is bonded in a 5-coordinate geometry to three Nb2+ atoms. In the sixth I1- site, I1- is bonded in a 12-coordinate geometry to three Nb2+ atoms. In the seventh I1- site, I1- is bonded in a bent 120 degrees geometry to two Nb2+ atoms. In the eighth I1- site, I1- is bonded in a 5-coordinate geometry to three Nb2+ atoms. In the ninth I1- site, I1- is bonded in a 4-coordinate geometry to three Nb2+ atoms. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to three Nb2+ atoms. In the eleventh I1- site, I1- is bonded in a 6-coordinate geometry to three Nb2+ atoms.},
doi = {10.17188/1745933},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}