Materials Data on K6Sn25 by Materials Project
K6Sn25 crystallizes in the cubic P4_332 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to four Sn atoms. There are two shorter (3.72 Å) and two longer (4.01 Å) K–Sn bond lengths. In the second K site, K is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All K–Sn bond lengths are 3.81 Å. In the third K site, K is bonded in a 10-coordinate geometry to sixteen Sn atoms. There are a spread of K–Sn bond distances ranging from 3.86–4.10 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent K and four Sn atoms. There are two shorter (2.91 Å) and two longer (2.93 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded to one K and four Sn atoms to form corner-sharing SnKSn4 trigonal bipyramids. There are one shorter (2.91 Å) and three longer (2.93 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded to three equivalent K and three equivalent Sn atoms to form distorted SnK3Sn3 octahedra that share corners with three equivalent SnK3Sn3 octahedra and corners with six equivalent SnK2Sn3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 68°. All Sn–Sn bond lengths are 2.93 Å. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to two equivalent K and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.88–2.92 Å. In the fifth Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent K and four Sn atoms. The Sn–Sn bond length is 2.93 Å. In the sixth Sn site, Sn is bonded to two K and three Sn atoms to form SnK2Sn3 trigonal bipyramids that share corners with two equivalent SnK3Sn3 octahedra, corners with eight SnKSn4 trigonal bipyramids, and an edgeedge with one SnK2Sn3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 16–105°.
- 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:
- 1276074
- Report Number(s):
- mp-571066
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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