DOI: 10.17188/1727201
title: Materials Data on Sm4(LuS2)11 by Materials Project

description: Sm4(LuS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven S2- atoms to form distorted LuS7 pentagonal bipyramids that share corners with three LuS6 octahedra, edges with two equivalent LuS6 octahedra, and edges with four equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Lu–S bond distances ranging from 2.64–2.83 Å. In the second Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Lu–S bond distances ranging from 2.59–2.73 Å. In the third Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, corners with two equivalent LuS7 pentagonal bipyramids, and edges with four LuS6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Lu–S bond distances ranging from 2.60–2.74 Å. In the fourth Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, a cornercorner with one LuS7 pentagonal bipyramid, edges with four equivalent LuS6 octahedra, and edges with two equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Lu–S bond distances ranging from 2.61–2.72 Å. In the fifth Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Lu–S bond distances ranging from 2.60–2.71 Å. In the sixth Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are four shorter (2.68 Å) and two longer (2.69 Å) Lu–S bond lengths. There are two inequivalent Sm+2.75+ sites. In the first Sm+2.75+ site, Sm+2.75+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.86–3.00 Å. In the second Sm+2.75+ site, Sm+2.75+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.85–3.39 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Lu3+ and two equivalent Sm+2.75+ atoms to form distorted SSm2Lu3 trigonal bipyramids that share corners with two equivalent SSm2Lu3 square pyramids, corners with two equivalent SSm3Lu2 trigonal bipyramids, corners with two SSmLu3 trigonal pyramids, an edgeedge with one SSm2Lu3 square pyramid, edges with five SSm2Lu3 trigonal bipyramids, and edges with two equivalent SLu4 trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Lu3+ and one Sm+2.75+ atom. In the fourth S2- site, S2- is bonded to three Lu3+ and two equivalent Sm+2.75+ atoms to form distorted SSm2Lu3 square pyramids that share corners with six SSm2Lu3 trigonal bipyramids, corners with two equivalent SSmLu3 trigonal pyramids, edges with four SSm2Lu3 square pyramids, edges with two SSm2Lu3 trigonal bipyramids, and an edgeedge with one SSmLu3 trigonal pyramid. In the fifth S2- site, S2- is bonded to three Lu3+ and two equivalent Sm+2.75+ atoms to form distorted SSm2Lu3 square pyramids that share corners with two equivalent SSm2Lu3 square pyramids, corners with four SSm3Lu2 trigonal bipyramids, edges with five SSm2Lu3 square pyramids, an edgeedge with one SSm3Lu2 trigonal bipyramid, and edges with two equivalent SSmLu3 trigonal pyramids. In the sixth S2- site, S2- is bonded to three Lu3+ and two equivalent Sm+2.75+ atoms to form distorted SSm2Lu3 square pyramids that share corners with four SSm2Lu3 square pyramids, corners with two equivalent SSm3Lu2 trigonal bipyramids, corners with two equivalent SSmLu3 trigonal pyramids, edges with four SSm2Lu3 square pyramids, and edges with three SSm3Lu2 trigonal bipyramids. In the seventh S2- site, S2- is bonded to two equivalent Lu3+ and three Sm+2.75+ atoms to form distorted SSm3Lu2 trigonal bipyramids that share corners with six SSm2Lu3 square pyramids, corners with four equivalent SLu4 trigonal pyramids, edges with two SSm2Lu3 square pyramids, edges with six SSm2Lu3 trigonal bipyramids, and edges with three SSmLu3 trigonal pyramids. In the eighth S2- site, S2- is bonded to three Lu3+ and one Sm+2.75+ atom to form distorted SSmLu3 trigonal pyramids that share corners with four SSm2Lu3 square pyramids, corners with two SSm2Lu3 trigonal bipyramids, corners with five SSmLu3 trigonal pyramids, edges with three SSm2Lu3 square pyramids, and edges with two equivalent SSm3Lu2 trigonal bipyramids. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms. In the tenth S2- site, S2- is bonded to four Lu3+ atoms to form distorted SLu4 trigonal pyramids that share corners with five SSm2Lu3 trigonal bipyramids, corners with five SSmLu3 trigonal pyramids, edges with three SSm2Lu3 trigonal bipyramids, and edges with two equivalent SLu4 trigonal pyramids. In the eleventh S2- site, S2- is bonded to two equivalent Lu3+ and three Sm+2.75+ atoms to form distorted SSm3Lu2 trigonal bipyramids that share corners with four SSm2Lu3 square pyramids, corners with two equivalent SSm2Lu3 trigonal bipyramids, a cornercorner with one SSmLu3 trigonal pyramid, edges with three SSm2Lu3 square pyramids, and edges with five SSm2Lu3 trigonal bipyramids.