Materials Data on Eu4Lu(SnS4)3 by Materials Project

Abstract

LuEu4(SnS4)3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Lu3+ is bonded to seven S2- atoms to form distorted LuS7 pentagonal bipyramids that share corners with two equivalent SnS6 octahedra, edges with four SnS6 octahedra, and edges with two equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Lu–S bond distances ranging from 2.75–2.80 Å. There are four inequivalent Eu+2.25+ sites. In the first Eu+2.25+ site, Eu+2.25+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.98–3.16 Å. In the second Eu+2.25+ site, Eu+2.25+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.99–3.12 Å. In the third Eu+2.25+ site, Eu+2.25+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Eu–S bond distances ranging from 2.97–3.57 Å. In the fourth Eu+2.25+ site, Eu+2.25+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Eu–S bond distances ranging from 2.98–3.45 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent LuS7 pentagonal bipyramids, edges with two equivalent SnS6 octahedra, and edges with two equivalent LuS7 pentagonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.53–2.64 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share edges with two equivalent SnS6 octahedra and edges with two equivalent LuS7 pentagonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.53–2.65 Å. In the third Sn4+ site, Sn4+ is bonded to five S2- atoms to form corner-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.48–2.54 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to four Eu+2.25+ and one Sn4+ atom to form SEu4Sn square pyramids that share corners with eight SEu4Sn square pyramids, corners with four SEuLuSn2 trigonal pyramids, edges with four SEu4Sn square pyramids, and faces with two SEu4Sn square pyramids. In the second S2- site, S2- is bonded to four Eu+2.25+ and one Sn4+ atom to form distorted SEu4Sn square pyramids that share corners with nine SEu4Sn square pyramids, edges with six SEu4Sn square pyramids, and edges with two equivalent SEuLuSn2 trigonal pyramids. In the third S2- site, S2- is bonded to four Eu+2.25+ and one Sn4+ atom to form distorted SEu4Sn square pyramids that share corners with nine SEu4Sn square pyramids, corners with two equivalent SEuLuSn2 trigonal pyramids, edges with five SEu4Sn square pyramids, and a faceface with one SEu4Sn square pyramid. In the fourth S2- site, S2- is bonded to four Eu+2.25+ and one Sn4+ atom to form distorted SEu4Sn square pyramids that share corners with nine SEu4Sn square pyramids, corners with two equivalent SEuLuSn2 trigonal pyramids, edges with five SEu4Sn square pyramids, and a faceface with one SEu4Sn square pyramid. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Lu3+, two equivalent Eu+2.25+, and two equivalent Sn4+ atoms. In the sixth S2- site, S2- is bonded to one Lu3+, one Eu+2.25+, and two equivalent Sn4+ atoms to form distorted SEuLuSn2 trigonal pyramids that share corners with six SEu4Sn square pyramids, corners with three SEuLuSn2 trigonal pyramids, edges with two equivalent SEu4Sn square pyramids, and edges with two equivalent SEu2Lu2Sn trigonal bipyramids. In the seventh S2- site, S2- is bonded to one Lu3+, one Eu+2.25+, and two equivalent Sn4+ atoms to form distorted SEuLuSn2 trigonal pyramids that share corners with four SEu4Sn square pyramids, corners with two equivalent SEu2Lu2Sn trigonal bipyramids, corners with three SEuLuSn2 trigonal pyramids, and edges with four SEu4Sn square pyramids. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Eu+2.25+ and two equivalent Sn4+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to three Eu+2.25+ and two equivalent Sn4+ atoms. In the tenth S2- site, S2- is bonded to two equivalent Lu3+, two equivalent Eu+2.25+, and one Sn4+ atom to form distorted SEu2Lu2Sn trigonal bipyramids that share corners with seven SEu2Lu2Sn square pyramids, corners with two equivalent SEuLuSn2 trigonal pyramids, edges with three SEu2Lu2Sn square pyramids, edges with two equivalent SEu2Lu2Sn trigonal bipyramids, and edges with two equivalent SEuLuSn2 trigonal pyramids. In the eleventh S2- site, S2- is bonded to two equivalent Lu3+, two equivalent Eu+2.25+, and one Sn4+ atom to form distorted SEu2Lu2Sn square pyramids that share corners with three SEu4Sn square pyramids, corners with four equivalent SEu2Lu2Sn trigonal bipyramids, corners with two equivalent SEuLuSn2 trigonal pyramids, edges with three SEu2Lu2Sn square pyramids, edges with two equivalent SEu2Lu2Sn trigonal bipyramids, and edges with two equivalent SEuLuSn2 trigonal pyramids. In the twelfth S2- site, S2- is bonded to four Eu+2.25+ and one Sn4+ atom to form distorted SEu4Sn square pyramids that share corners with six SEu4Sn square pyramids, corners with three equivalent SEu2Lu2Sn trigonal bipyramids, edges with five SEu4Sn square pyramids, an edgeedge with one SEu2Lu2Sn trigonal bipyramid, and edges with two equivalent SEuLuSn2 trigonal pyramids.