Materials Data on Y12(MnC3)5 by Materials Project
Y12(MnC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a rectangular see-saw-like geometry to four C+3.07- atoms. All Y–C bond lengths are 2.53 Å. In the second Y3+ site, Y3+ is bonded to five C+3.07- atoms to form distorted YC5 square pyramids that share corners with three equivalent YC5 square pyramids, edges with four equivalent YC8 hexagonal bipyramids, and an edgeedge with one YC5 square pyramid. There are a spread of Y–C bond distances ranging from 2.40–2.57 Å. In the third Y3+ site, Y3+ is bonded to eight C+3.07- atoms to form distorted YC8 hexagonal bipyramids that share corners with four equivalent YC8 hexagonal bipyramids, edges with two equivalent YC8 hexagonal bipyramids, and edges with eight equivalent YC5 square pyramids. There are a spread of Y–C bond distances ranging from 2.54–2.77 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.07- atoms. There is one shorter (1.80 Å) and two longer (1.90 Å) Mn–C bond length. In the second Mn2+ site, Mn2+ is bonded in a trigonal planar geometry to three equivalent C+3.07- atoms. All Mn–C bond lengths are 1.79 Å. There are four inequivalent C+3.07- sites. In the first C+3.07- site, C+3.07- is bonded in a 4-coordinate geometry to four Y3+, one Mn2+, and one C+3.07- atom. The C–C bond length is 1.35 Å. In the second C+3.07- site, C+3.07- is bonded to four Y3+ and two equivalent Mn2+ atoms to form CY4Mn2 octahedra that share corners with four equivalent CY4Mn2 octahedra and edges with four equivalent CY5Mn octahedra. The corner-sharing octahedra tilt angles range from 3–34°. In the third C+3.07- site, C+3.07- is bonded in a 5-coordinate geometry to four Y3+ and one C+3.07- atom. In the fourth C+3.07- site, C+3.07- is bonded to five Y3+ and one Mn2+ atom to form a mixture of distorted corner and edge-sharing CY5Mn octahedra. The corner-sharing octahedra tilt angles range from 9–41°.
- 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:
- 1689377
- Report Number(s):
- mp-1207824
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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