Materials Data on ErMn3(FeSn2)3 by Materials Project
ErMn3(FeSn2)3 crystallizes in the hexagonal P6mm space group. The structure is three-dimensional. Er is bonded to six equivalent Fe and eight Sn atoms to form distorted ErFe6Sn8 hexagonal bipyramids that share faces with twelve equivalent FeEr2Fe4Sn6 cuboctahedra and faces with six equivalent ErFe6Sn8 hexagonal bipyramids. All Er–Fe bond lengths are 3.53 Å. There are a spread of Er–Sn bond distances ranging from 3.02–3.15 Å. Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.73–2.84 Å. Fe is bonded to two equivalent Er, four equivalent Fe, and six Sn atoms to form distorted FeEr2Fe4Sn6 cuboctahedra that share corners with four equivalent FeEr2Fe4Sn6 cuboctahedra, edges with two equivalent FeEr2Fe4Sn6 cuboctahedra, faces with eight equivalent FeEr2Fe4Sn6 cuboctahedra, and faces with four equivalent ErFe6Sn8 hexagonal bipyramids. All Fe–Fe bond lengths are 2.73 Å. There are a spread of Fe–Sn bond distances ranging from 2.73–2.84 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to one Er, six equivalent Mn, and one Sn atom. The Sn–Sn bond length is 2.97 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to one Er, six equivalent Fe, and one Sn atom. In the third Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Er, three equivalent Mn, and three equivalent Fe atoms. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to three equivalent Mn and three equivalent Fe atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1751790
- Report Number(s):
- mp-1225598
- Country of Publication:
- United States
- Language:
- English
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