DOI: 10.17188/1665202
title: Materials Data on Y4MnS7 by Materials Project

description: Y4MnS7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.72–3.08 Å. In the second Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share corners with two equivalent MnS6 octahedra, corners with six YS6 octahedra, edges with four YS6 octahedra, and faces with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–68°. There are a spread of Y–S bond distances ranging from 2.71–3.00 Å. In the third Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share a cornercorner with one YS6 octahedra, a cornercorner with one MnS6 octahedra, corners with two equivalent YS7 pentagonal bipyramids, edges with two equivalent YS6 octahedra, and edges with three equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Y–S bond distances ranging from 2.67–2.73 Å. In the fourth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share a cornercorner with one YS6 octahedra, corners with two equivalent MnS6 octahedra, corners with four equivalent YS7 pentagonal bipyramids, edges with two equivalent YS6 octahedra, edges with three equivalent MnS6 octahedra, and an edgeedge with one YS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–52°. There are a spread of Y–S bond distances ranging from 2.68–2.78 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three YS6 octahedra, corners with two equivalent YS7 pentagonal bipyramids, edges with two equivalent MnS6 octahedra, and edges with three equivalent YS6 octahedra. The corner-sharing octahedra tilt angles range from 3–55°. There are a spread of Mn–S bond distances ranging from 2.52–2.66 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four Y3+ and one Mn2+ atom to form distorted SY4Mn trigonal bipyramids that share corners with five SY3Mn tetrahedra, corners with four SY5 trigonal bipyramids, an edgeedge with one SY4 tetrahedra, and edges with five SY4Mn trigonal bipyramids. In the second S2- site, S2- is bonded to three Y3+ and two equivalent Mn2+ atoms to form distorted SY3Mn2 trigonal bipyramids that share corners with five SY3Mn tetrahedra, corners with four SY5 trigonal bipyramids, an edgeedge with one SY3Mn tetrahedra, and edges with five SY4Mn trigonal bipyramids. In the third S2- site, S2- is bonded to five Y3+ atoms to form distorted SY5 trigonal bipyramids that share corners with four equivalent SY3Mn tetrahedra, corners with six SY4Mn trigonal bipyramids, edges with three SY3Mn tetrahedra, and edges with six SY3Mn2 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Y3+ atoms to form distorted SY5 trigonal bipyramids that share corners with four equivalent SY4 tetrahedra, corners with six SY4Mn trigonal bipyramids, edges with three SY3Mn tetrahedra, and edges with six SY4Mn trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Y3+ and one Mn2+ atom to form distorted SY3Mn tetrahedra that share corners with three SY3Mn tetrahedra, corners with nine SY4Mn trigonal bipyramids, and edges with four SY3Mn2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to four Y3+ atoms to form distorted SY4 tetrahedra that share corners with three SY3Mn tetrahedra, corners with nine SY4Mn trigonal bipyramids, and edges with four SY4Mn trigonal bipyramids. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Y3+ and two equivalent Mn2+ atoms.