Materials Data on Rb3Sm(PS4)2 by Materials Project

Abstract

Rb3Sm(PS4)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.38–4.02 Å. In the second Rb1+ site, Rb1+ is bonded to seven S2- atoms to form distorted RbS7 hexagonal pyramids that share corners with two equivalent RbS7 hexagonal pyramids, a cornercorner with one PS4 tetrahedra, and edges with three PS4 tetrahedra. There are a spread of Rb–S bond distances ranging from 3.34–3.63 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.43–3.89 Å. Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.88–3.16 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one RbS7 hexagonal pyramid and edges with two equivalent RbS7 hexagonal pyramids. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share an edgeedge with one RbS7 hexagonal pyramid. There are three shorter (2.05 Å) and one longer (2.07 Å) P–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three Rb1+, one Sm3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three Rb1+, one Sm3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Rb1+, one Sm3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, two equivalent Sm3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+, one Sm3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+, one Sm3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to five Rb1+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+, one Sm3+, and one P5+ atom.