DOI: 10.17188/1683717
title: Materials Data on Er2MnS4 by Materials Project

description: Er2MnS4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with four equivalent ErS6 octahedra, corners with four equivalent MnS6 octahedra, edges with three equivalent ErS6 octahedra, edges with three equivalent MnS6 octahedra, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–67°. There are a spread of Er–S bond distances ranging from 2.70–3.02 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent MnS6 octahedra, corners with four equivalent ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, edges with three equivalent MnS6 octahedra, and edges with three equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–53°. There are a spread of Er–S bond distances ranging from 2.68–2.74 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with four equivalent ErS7 pentagonal bipyramids, edges with two equivalent MnS6 octahedra, edges with three equivalent ErS6 octahedra, and edges with three equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–53°. There are a spread of Mn–S bond distances ranging from 2.50–2.64 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Er3+ and one Mn2+ atom to form distorted SEr4Mn trigonal bipyramids that share corners with eight SEr3Mn2 square pyramids, corners with five equivalent SEr3Mn tetrahedra, edges with four SEr3Mn2 square pyramids, an edgeedge with one SEr3Mn tetrahedra, and edges with two equivalent SEr4Mn trigonal bipyramids. In the second S2- site, S2- is bonded to three Er3+ and two equivalent Mn2+ atoms to form SEr3Mn2 square pyramids that share corners with two equivalent SEr3Mn2 square pyramids, corners with two equivalent SEr3Mn tetrahedra, corners with six equivalent SEr4Mn trigonal bipyramids, edges with five SEr3Mn2 square pyramids, edges with two equivalent SEr3Mn tetrahedra, and an edgeedge with one SEr4Mn trigonal bipyramid. In the third S2- site, S2- is bonded to three Er3+ and two equivalent Mn2+ atoms to form SEr3Mn2 square pyramids that share corners with two equivalent SEr3Mn2 square pyramids, corners with five equivalent SEr3Mn tetrahedra, corners with two equivalent SEr4Mn trigonal bipyramids, edges with five SEr3Mn2 square pyramids, an edgeedge with one SEr3Mn tetrahedra, and edges with three equivalent SEr4Mn trigonal bipyramids. In the fourth S2- site, S2- is bonded to three Er3+ and one Mn2+ atom to form distorted SEr3Mn tetrahedra that share corners with seven SEr3Mn2 square pyramids, corners with two equivalent SEr3Mn tetrahedra, corners with five equivalent SEr4Mn trigonal bipyramids, edges with three SEr3Mn2 square pyramids, and an edgeedge with one SEr4Mn trigonal bipyramid.