U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Sc(NiGe)6 by Materials Project
Abstract
Sc(NiGe)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to twelve equivalent Ni and eight Ge atoms to form distorted corner-sharing ScNi12Ge8 hexagonal bipyramids. All Sc–Ni bond lengths are 3.23 Å. There are two shorter (2.68 Å) and six longer (2.94 Å) Sc–Ge bond lengths. In the second Sc site, Sc is bonded to twelve Ni and eight Ge atoms to form a mixture of distorted face and corner-sharing ScNi12Ge8 hexagonal bipyramids. There are four shorter (3.21 Å) and eight longer (3.22 Å) Sc–Ni bond lengths. There are a spread of Sc–Ge bond distances ranging from 2.66–2.95 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to two Sc, four Ni, and six Ge atoms. All Ni–Ni bond lengths are 2.55 Å. There are a spread of Ni–Ge bond distances ranging from 2.44–2.66 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Sc, four Ni, and six Ge atoms. Both Ni–Ni bond lengths are 2.55 Å. There are a spread of Ni–Ge bond distances ranging frommore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-29802
- 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; Sc(NiGe)6; Ge-Ni-Sc
- OSTI Identifier:
- 1204257
- DOI:
- https://doi.org/10.17188/1204257
Citation Formats
The Materials Project. Materials Data on Sc(NiGe)6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1204257.
The Materials Project. Materials Data on Sc(NiGe)6 by Materials Project. United States. doi:https://doi.org/10.17188/1204257
The Materials Project. 2020.
"Materials Data on Sc(NiGe)6 by Materials Project". United States. doi:https://doi.org/10.17188/1204257. https://www.osti.gov/servlets/purl/1204257. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1204257,
title = {Materials Data on Sc(NiGe)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Sc(NiGe)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to twelve equivalent Ni and eight Ge atoms to form distorted corner-sharing ScNi12Ge8 hexagonal bipyramids. All Sc–Ni bond lengths are 3.23 Å. There are two shorter (2.68 Å) and six longer (2.94 Å) Sc–Ge bond lengths. In the second Sc site, Sc is bonded to twelve Ni and eight Ge atoms to form a mixture of distorted face and corner-sharing ScNi12Ge8 hexagonal bipyramids. There are four shorter (3.21 Å) and eight longer (3.22 Å) Sc–Ni bond lengths. There are a spread of Sc–Ge bond distances ranging from 2.66–2.95 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to two Sc, four Ni, and six Ge atoms. All Ni–Ni bond lengths are 2.55 Å. There are a spread of Ni–Ge bond distances ranging from 2.44–2.66 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Sc, four Ni, and six Ge atoms. Both Ni–Ni bond lengths are 2.55 Å. There are a spread of Ni–Ge bond distances ranging from 2.44–2.65 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to two equivalent Sc and six Ni atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Ni atoms. In the third Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Sc and six equivalent Ni atoms. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to one Sc, six equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.47 Å. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to one Sc, six Ni, and one Ge atom. The Ge–Ge bond length is 2.50 Å. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to one Sc and six Ni atoms.},
doi = {10.17188/1204257},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}