Materials Data on K2LiSn4 by Materials Project

Abstract

K2LiSn4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are ten inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to six Sn atoms. There are a spread of K–Sn bond distances ranging from 3.49–4.04 Å. In the second K site, K is bonded in a 5-coordinate geometry to six Sn atoms. There are a spread of K–Sn bond distances ranging from 3.70–4.10 Å. In the third K site, K is bonded to five Sn atoms to form distorted corner-sharing KSn5 tetrahedra. There are a spread of K–Sn bond distances ranging from 3.52–4.01 Å. In the fourth K site, K is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of K–Sn bond distances ranging from 3.54–3.96 Å. In the fifth K site, K is bonded in a 5-coordinate geometry to seven Sn atoms. There are a spread of K–Sn bond distances ranging from 3.74–4.13 Å. In the sixth K site, K is bonded to five Sn atoms to form distorted corner-sharing KSn5 trigonal bipyramids. There are a spread of K–Sn bond distances ranging from 3.68–3.82 Å. In the seventh K site, K is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of K–Sn bond distances ranging from 3.60–3.81 Å. In the eighth K site, K is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of K–Sn bond distances ranging from 3.61–3.73 Å. In the ninth K site, K is bonded in a 2-coordinate geometry to eight Sn atoms. There are a spread of K–Sn bond distances ranging from 3.54–4.09 Å. In the tenth K site, K is bonded in a 4-coordinate geometry to six Sn atoms. There are a spread of K–Sn bond distances ranging from 3.76–4.11 Å. There are four inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Li–Sn bond distances ranging from 2.89–3.22 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Li–Sn bond distances ranging from 2.93–3.04 Å. In the third Li site, Li is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Li–Sn bond distances ranging from 2.90–3.08 Å. In the fourth Li site, Li is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Li–Sn bond distances ranging from 2.90–3.22 Å. There are sixteen inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three K, two Li, and four Sn atoms. There are one shorter (3.03 Å) and three longer (3.07 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four K, one Li, and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.00–3.09 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to four K, one Li, and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.03–3.07 Å. In the fourth Sn site, Sn is bonded in a 2-coordinate geometry to three K, two Li, and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.04–3.10 Å. In the fifth Sn site, Sn is bonded in a 9-coordinate geometry to four K, one Li, and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.02–3.08 Å. In the sixth Sn site, Sn is bonded in a 9-coordinate geometry to three K, two Li, and four Sn atoms. There are two shorter (3.05 Å) and one longer (3.08 Å) Sn–Sn bond lengths. In the seventh Sn site, Sn is bonded in a 2-coordinate geometry to two K, two Li, and four Sn atoms. The Sn–Sn bond length is 3.09 Å. In the eighth Sn site, Sn is bonded in a 3-coordinate geometry to one K, two Li, and four Sn atoms. There are one shorter (3.03 Å) and two longer (3.07 Å) Sn–Sn bond lengths. In the ninth Sn site, Sn is bonded in a 1-coordinate geometry to four K, one Li, and four Sn atoms. The Sn–Sn bond length is 3.03 Å. In the tenth Sn site, Sn is bonded in a 9-coordinate geometry to four K, one Li, and four Sn atoms. There are one shorter (3.01 Å) and one longer (3.09 Å) Sn–Sn bond lengths. In the eleventh Sn site, Sn is bonded in a 8-coordinate geometry to three K, one Li, and four Sn atoms. The Sn–Sn bond length is 3.08 Å. In the twelfth Sn site, Sn is bonded in a 8-coordinate geometry to three K, one Li, and four Sn atoms. The Sn–Sn bond length is 3.05 Å. In the thirteenth Sn site, Sn is bonded in a 2-coordinate geometry to two K, two Li, and three Sn atoms. The Sn–Sn bond length is 3.07 Å. In the fourteenth Sn site, Sn is bonded in a 9-coordinate geometry to four K, one Li, and four Sn atoms. The Sn–Sn bond length is 3.02 Å. In the fifteenth Sn site, Sn is bonded in a 2-coordinate geometry to two K, two Li, and three Sn atoms. In the sixteenth Sn site, Sn is bonded in a 4-coordinate geometry to three K, two Li, and four Sn atoms.