Materials Data on Sc3IrC4 by Materials Project
Sc3IrC4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to eight C+3.50- atoms to form ScC8 hexagonal bipyramids that share corners with eight CSc5IrC pentagonal bipyramids and faces with two equivalent ScC8 hexagonal bipyramids. There are four shorter (2.41 Å) and four longer (2.47 Å) Sc–C bond lengths. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six C+3.50- atoms. There are two shorter (2.34 Å) and four longer (2.41 Å) Sc–C bond lengths. In the third Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six C+3.50- atoms. There are two shorter (2.35 Å) and four longer (2.40 Å) Sc–C bond lengths. Ir5+ is bonded in a square co-planar geometry to four C+3.50- atoms. There are two shorter (2.18 Å) and two longer (2.19 Å) Ir–C bond lengths. There are two inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded to five Sc3+, one Ir5+, and one C+3.50- atom to form distorted CSc5IrC pentagonal bipyramids that share corners with two equivalent ScC8 hexagonal bipyramids, corners with thirteen CSc5IrC pentagonal bipyramids, edges with five CSc5IrC pentagonal bipyramids, and faces with three CSc5IrC pentagonal bipyramids. The C–C bond length is 1.45 Å. In the second C+3.50- site, C+3.50- is bonded to five Sc3+, one Ir5+, and one C+3.50- atom to form distorted CSc5IrC pentagonal bipyramids that share corners with two equivalent ScC8 hexagonal bipyramids, corners with thirteen CSc5IrC pentagonal bipyramids, edges with five CSc5IrC pentagonal bipyramids, and faces with three CSc5IrC pentagonal bipyramids. The C–C bond length is 1.45 Å.
- 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:
- 1275456
- Report Number(s):
- mp-570074
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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