DOE OSTI2020
LiHoSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to six Ho and four Sn atoms. There are a spread of Li–Ho bond distances ranging from 3.11–3.40 Å. There are a spread of Li–Sn bond distances ranging from 2.72–3.23 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to six equivalent Ho and four Sn atoms. There are three shorter (3.16 Å) and three longer (3.48 Å) Li–Ho bond lengths. There are three shorter (2.75 Å) and one longer (2.88 Å) Li–Sn bond lengths. There are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are a spread of Ho–Sn bond distances ranging from 3.17–3.37 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to six equivalent Li and six equivalent Sn atoms. There are three shorter (3.18 Å) and three longer (3.35 Å) Ho–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Li and six Ho atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Li and six equivalent Ho atoms.