Materials Data on Sc(TiGa2)2 by Materials Project
Abstract
Sc(TiGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.81 Å) and eight longer (3.31 Å) Sc–Ga bond lengths. Ti is bonded in a 10-coordinate geometry to two equivalent Ti and eight Ga atoms. Both Ti–Ti bond lengths are 2.73 Å. All Ti–Ga bond lengths are 2.75 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sc, four equivalent Ti, and four Ga atoms. There are two shorter (2.65 Å) and two longer (2.88 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sc, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.65 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sc, four equivalent Ti, and four Ga atoms. There are one shorter (2.65 Å) and two longer (2.88 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sc, four equivalent Ti, and four Gamore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1025236
- 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(TiGa2)2; Ga-Sc-Ti
- OSTI Identifier:
- 1355280
- DOI:
- https://doi.org/10.17188/1355280
Citation Formats
The Materials Project. Materials Data on Sc(TiGa2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1355280.
The Materials Project. Materials Data on Sc(TiGa2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1355280
The Materials Project. 2020.
"Materials Data on Sc(TiGa2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1355280. https://www.osti.gov/servlets/purl/1355280. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1355280,
title = {Materials Data on Sc(TiGa2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sc(TiGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.81 Å) and eight longer (3.31 Å) Sc–Ga bond lengths. Ti is bonded in a 10-coordinate geometry to two equivalent Ti and eight Ga atoms. Both Ti–Ti bond lengths are 2.73 Å. All Ti–Ga bond lengths are 2.75 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sc, four equivalent Ti, and four Ga atoms. There are two shorter (2.65 Å) and two longer (2.88 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sc, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.65 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sc, four equivalent Ti, and four Ga atoms. There are one shorter (2.65 Å) and two longer (2.88 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sc, four equivalent Ti, and four Ga atoms. There are one shorter (2.65 Å) and two longer (2.88 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sc, four equivalent Ti, and four Ga atoms. There are two shorter (2.65 Å) and two longer (2.88 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sc, four equivalent Ti, and four Ga atoms.},
doi = {10.17188/1355280},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}