Materials Data on Li5Ca7Sn11 by Materials Project
Li5Ca7Sn11 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to four Sn atoms to form LiSn4 tetrahedra that share corners with two equivalent LiSn4 tetrahedra, a cornercorner with one CaSn7 trigonal bipyramid, edges with two equivalent LiSn4 tetrahedra, and edges with two equivalent CaSn7 trigonal bipyramids. There are a spread of Li–Sn bond distances ranging from 2.81–2.88 Å. In the second Li site, Li is bonded in a 1-coordinate geometry to five Sn atoms. There are one shorter (2.87 Å) and four longer (2.99 Å) Li–Sn bond lengths. In the third Li site, Li is bonded in a 3-coordinate geometry to five Sn atoms. There are a spread of Li–Sn bond distances ranging from 2.87–3.35 Å. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded to seven Sn atoms to form distorted CaSn7 trigonal bipyramids that share a cornercorner with one LiSn4 tetrahedra, edges with two equivalent LiSn4 tetrahedra, and faces with two equivalent CaSn7 trigonal bipyramids. There are a spread of Ca–Sn bond distances ranging from 3.22–3.83 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.25–3.52 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.30–3.43 Å. In the fourth Ca site, Ca is bonded in a 10-coordinate geometry to ten Sn atoms. There are two shorter (3.32 Å) and eight longer (3.41 Å) Ca–Sn bond lengths. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to three Li, three Ca, and two Sn atoms. There are one shorter (2.85 Å) and one longer (2.93 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 8-coordinate geometry to six Ca and two Sn atoms. The Sn–Sn bond length is 2.95 Å. In the third Sn site, Sn is bonded in a 10-coordinate geometry to two equivalent Li, six Ca, and two Sn atoms. There are one shorter (2.95 Å) and one longer (2.99 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to five Li, three Ca, and one Sn atom. In the fifth Sn site, Sn is bonded in a 1-coordinate geometry to one Li, six Ca, and two Sn atoms. The Sn–Sn bond length is 2.91 Å. In the sixth Sn site, Sn is bonded in a 1-coordinate geometry to one Li, six Ca, and two equivalent Sn atoms.
- 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:
- 1281848
- Report Number(s):
- mp-672336
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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