Materials Data on K2LaP2S7 by Materials Project
K2LaP2S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.98 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.81 Å. La2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.18 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.02 Å) and two longer (2.04 Å) P–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one La2+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two K1+, one La2+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one La2+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one La2+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one La2+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two equivalent La2+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent K1+, one La2+, and one P5+ atom.