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

Title: Materials Data on Nb3SnH2 by Materials Project

Abstract

Nb3SnH2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted trigonal non-coplanar geometry to four equivalent Sn and three H atoms. There are a spread of Nb–Sn bond distances ranging from 3.02–3.09 Å. All Nb–H bond lengths are 1.95 Å. In the second Nb site, Nb is bonded in a bent 120 degrees geometry to four equivalent Sn and two equivalent H atoms. There are two shorter (3.02 Å) and two longer (3.09 Å) Nb–Sn bond lengths. Both Nb–H bond lengths are 1.95 Å. In the third Nb site, Nb is bonded in a distorted trigonal non-coplanar geometry to four equivalent Sn and three H atoms. There are a spread of Nb–Sn bond distances ranging from 3.02–3.10 Å. All Nb–H bond lengths are 1.94 Å. Sn is bonded to twelve Nb atoms to form SnNb12 cuboctahedra that share corners with four equivalent HNb4 tetrahedra, edges with six equivalent SnNb12 cuboctahedra, faces with eight equivalent SnNb12 cuboctahedra, and faces with four equivalent HNb4 tetrahedra. There are two inequivalent H sites. In the first H site, H is bonded to four Nb atomsmore » to form distorted HNb4 tetrahedra that share corners with four equivalent SnNb12 cuboctahedra, edges with two equivalent HNb4 tetrahedra, and faces with four equivalent SnNb12 cuboctahedra. In the second H site, H is bonded in a 4-coordinate geometry to four Nb atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1220597
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; Nb3SnH2; H-Nb-Sn
OSTI Identifier:
1732537
DOI:
https://doi.org/10.17188/1732537

Citation Formats

The Materials Project. Materials Data on Nb3SnH2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732537.
The Materials Project. Materials Data on Nb3SnH2 by Materials Project. United States. doi:https://doi.org/10.17188/1732537
The Materials Project. 2020. "Materials Data on Nb3SnH2 by Materials Project". United States. doi:https://doi.org/10.17188/1732537. https://www.osti.gov/servlets/purl/1732537. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1732537,
title = {Materials Data on Nb3SnH2 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb3SnH2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted trigonal non-coplanar geometry to four equivalent Sn and three H atoms. There are a spread of Nb–Sn bond distances ranging from 3.02–3.09 Å. All Nb–H bond lengths are 1.95 Å. In the second Nb site, Nb is bonded in a bent 120 degrees geometry to four equivalent Sn and two equivalent H atoms. There are two shorter (3.02 Å) and two longer (3.09 Å) Nb–Sn bond lengths. Both Nb–H bond lengths are 1.95 Å. In the third Nb site, Nb is bonded in a distorted trigonal non-coplanar geometry to four equivalent Sn and three H atoms. There are a spread of Nb–Sn bond distances ranging from 3.02–3.10 Å. All Nb–H bond lengths are 1.94 Å. Sn is bonded to twelve Nb atoms to form SnNb12 cuboctahedra that share corners with four equivalent HNb4 tetrahedra, edges with six equivalent SnNb12 cuboctahedra, faces with eight equivalent SnNb12 cuboctahedra, and faces with four equivalent HNb4 tetrahedra. There are two inequivalent H sites. In the first H site, H is bonded to four Nb atoms to form distorted HNb4 tetrahedra that share corners with four equivalent SnNb12 cuboctahedra, edges with two equivalent HNb4 tetrahedra, and faces with four equivalent SnNb12 cuboctahedra. In the second H site, H is bonded in a 4-coordinate geometry to four Nb atoms.},
doi = {10.17188/1732537},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}