Materials Data on Er9MnS14 by Materials Project

Abstract

Er9MnS14 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Er sites. In the first Er site, Er is bonded in a 7-coordinate geometry to seven S atoms. There are a spread of Er–S bond distances ranging from 2.70–3.06 Å. In the second Er site, Er is bonded to seven S atoms to form distorted ErS7 pentagonal bipyramids that share corners with eight ErS6 octahedra, edges with four ErS6 octahedra, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–67°. There are a spread of Er–S bond distances ranging from 2.70–2.90 Å. In the third Er site, Er is bonded in a 7-coordinate geometry to seven S atoms. There are a spread of Er–S bond distances ranging from 2.69–3.02 Å. In the fourth Er site, Er is bonded to seven S atoms to form distorted ErS7 pentagonal bipyramids that share corners with eight ErS6 octahedra, edges with four ErS6 octahedra, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 20–67°. There are a spread of Er–S bond distances ranging from 2.69–2.91 Å. In the fifth Er site, Er is bonded to six S atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, a cornercorner with one MnS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, and edges with three equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Er–S bond distances ranging from 2.63–2.71 Å. In the sixth Er site, Er is bonded to six S atoms to form ErS6 octahedra that share corners with two ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, and edges with three equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Er–S bond distances ranging from 2.63–2.71 Å. In the seventh Er site, Er is bonded to six S atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, corners with six ErS7 pentagonal bipyramids, edges with five ErS6 octahedra, and an edgeedge with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–55°. There are a spread of Er–S bond distances ranging from 2.64–2.77 Å. In the eighth Er site, Er is bonded to six S atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with two equivalent MnS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with three equivalent MnS6 octahedra. The corner-sharing octahedra tilt angles range from 3–53°. There are a spread of Er–S bond distances ranging from 2.64–2.75 Å. In the ninth Er site, Er is bonded to six S atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, corners with six ErS7 pentagonal bipyramids, edges with five ErS6 octahedra, and an edgeedge with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–55°. There are a spread of Er–S bond distances ranging from 2.64–2.78 Å. Mn is bonded to six S atoms to form MnS6 octahedra that share corners with three ErS6 octahedra, edges with two equivalent MnS6 octahedra, and edges with three equivalent ErS6 octahedra. The corner-sharing octahedra tilt angles range from 3–55°. There are a spread of Mn–S bond distances ranging from 2.55–2.71 Å. There are fourteen inequivalent S sites. In the first S site, S is bonded to three Er and two equivalent Mn atoms to form SEr3Mn2 trigonal bipyramids that share corners with five SEr3Mn tetrahedra, corners with four SEr5 trigonal bipyramids, an edgeedge with one SEr3Mn tetrahedra, and edges with five SEr3Mn2 trigonal bipyramids. In the second S site, S is bonded to five Er atoms to form SEr5 trigonal bipyramids that share corners with five SEr4 tetrahedra, corners with four SEr5 trigonal bipyramids, an edgeedge with one SEr4 tetrahedra, and edges with five SEr5 trigonal bipyramids. In the third S site, S is bonded to four Er and one Mn atom to form SEr4Mn trigonal bipyramids that share corners with five SEr3Mn tetrahedra, corners with four SEr5 trigonal bipyramids, an edgeedge with one SEr4 tetrahedra, and edges with five SEr3Mn2 trigonal bipyramids. In the fourth S site, S is bonded to five Er atoms to form SEr5 trigonal bipyramids that share corners with five SEr4 tetrahedra, corners with four SEr5 trigonal bipyramids, an edgeedge with one SEr4 tetrahedra, and edges with five SEr5 trigonal bipyramids. In the fifth S site, S is bonded to five Er atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SEr3Mn tetrahedra, corners with six SEr5 trigonal bipyramids, edges with three SEr3Mn tetrahedra, and edges with six SEr3Mn2 trigonal bipyramids. In the sixth S site, S is bonded to five Er atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SEr4 tetrahedra, corners with six SEr5 trigonal bipyramids, edges with three SEr4 tetrahedra, and edges with six SEr5 trigonal bipyramids. In the seventh S site, S is bonded to five Er atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SEr4 tetrahedra, corners with six SEr5 trigonal bipyramids, edges with three SEr4 tetrahedra, and edges with six SEr4Mn trigonal bipyramids. In the eighth S site, S is bonded to five Er atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SEr4 tetrahedra, corners with six SEr5 trigonal bipyramids, edges with three SEr3Mn tetrahedra, and edges with six SEr5 trigonal bipyramids. In the ninth S site, S is bonded to three Er and one Mn atom to form distorted SEr3Mn tetrahedra that share corners with three SEr3Mn tetrahedra, corners with nine SEr3Mn2 trigonal bipyramids, and edges with four SEr5 trigonal bipyramids. In the tenth S site, S is bonded to four Er atoms to form distorted SEr4 tetrahedra that share corners with three SEr4 tetrahedra, corners with nine SEr5 trigonal bipyramids, and edges with four SEr5 trigonal bipyramids. In the eleventh S site, S is bonded to four Er atoms to form SEr4 tetrahedra that share corners with three SEr4 tetrahedra, corners with nine SEr3Mn2 trigonal bipyramids, and edges with four SEr5 trigonal bipyramids. In the twelfth S site, S is bonded to four Er atoms to form distorted SEr4 tetrahedra that share corners with three SEr3Mn tetrahedra, corners with nine SEr5 trigonal bipyramids, and edges with four SEr5 trigonal bipyramids. In the thirteenth S site, S is bonded in a rectangular see-saw-like geometry to two equivalent Er and two equivalent Mn atoms. In the fourteenth S site, S is bonded in a square co-planar geometry to four Er atoms.