Materials Data on LiEuPS4 by Materials Project

Abstract

LiEuPS4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.43 Å) and two longer (2.44 Å) Li–S bond lengths. There are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to eight S2- atoms to form distorted EuS8 hexagonal bipyramids that share edges with four equivalent PS4 tetrahedra. All Eu–S bond lengths are 3.13 Å. In the second Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.07 Å) and four longer (3.21 Å) Eu–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent EuS8 hexagonal bipyramids. There are two shorter (2.06 Å) and two longer (2.07 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Li1+, two Eu2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing SLiEu2P trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Li1+, two Eu2+, and one P5+ atom.