Materials Data on Sc4Co4Ge7 by Materials Project
Sc4Co4Ge7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.73–2.93 Å. In the second Sc site, Sc is bonded to seven Ge atoms to form distorted ScGe7 pentagonal bipyramids that share corners with eight equivalent CoGe6 cuboctahedra, corners with two equivalent ScGe7 pentagonal bipyramids, an edgeedge with one ScGe7 pentagonal bipyramid, faces with four equivalent CoGe6 cuboctahedra, and faces with two equivalent ScGe7 pentagonal bipyramids. There are a spread of Sc–Ge bond distances ranging from 2.75–2.91 Å. Co is bonded to six Ge atoms to form distorted CoGe6 cuboctahedra that share corners with six equivalent CoGe6 cuboctahedra, corners with four equivalent ScGe7 pentagonal bipyramids, edges with three equivalent CoGe6 cuboctahedra, faces with two equivalent CoGe6 cuboctahedra, and faces with two equivalent ScGe7 pentagonal bipyramids. There are a spread of Co–Ge bond distances ranging from 2.45–2.49 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Sc and four equivalent Co atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four Sc and four equivalent Co atoms. In the third Ge site, Ge is bonded in a 6-coordinate geometry to one Sc, four equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to eight Sc and two equivalent Ge atoms. There are one shorter (2.59 Å) and one longer (2.64 Å) Ge–Ge bond lengths.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1742203
- Report Number(s):
- mp-1192696
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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