Materials Data on Ho4MnS7 by Materials Project

Abstract

Ho4MnS7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ho–S bond distances ranging from 2.71–3.05 Å. In the second Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with two equivalent MnS6 octahedra, corners with six HoS6 octahedra, edges with four HoS6 octahedra, and faces with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–68°. There are a spread of Ho–S bond distances ranging from 2.69–2.98 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share a cornercorner with one HoS6 octahedra, a cornercorner with one MnS6 octahedra, corners with two equivalent HoS7 pentagonal bipyramids, edges with two equivalent HoS6 octahedra, and edges with three equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ho–S bond distances ranging from 2.66–2.72 Å. In the fourth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share a cornercorner with one HoS6 octahedra, corners with two equivalent MnS6 octahedra, corners with four equivalent HoS7 pentagonal bipyramids, edges with two equivalent HoS6 octahedra, edges with three equivalent MnS6 octahedra, and an edgeedge with one HoS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–52°. There are a spread of Ho–S bond distances ranging from 2.67–2.77 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three HoS6 octahedra, corners with two equivalent HoS7 pentagonal bipyramids, edges with two equivalent MnS6 octahedra, and edges with three equivalent HoS6 octahedra. The corner-sharing octahedra tilt angles range from 3–55°. There are a spread of Mn–S bond distances ranging from 2.53–2.66 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ho3+ and one Mn2+ atom to form distorted SHo4Mn trigonal bipyramids that share corners with five SHo3Mn tetrahedra, corners with four SHo5 trigonal bipyramids, an edgeedge with one SHo4 tetrahedra, and edges with five SHo4Mn trigonal bipyramids. In the second S2- site, S2- is bonded to three Ho3+ and two equivalent Mn2+ atoms to form distorted SHo3Mn2 trigonal bipyramids that share corners with five SHo3Mn tetrahedra, corners with four SHo5 trigonal bipyramids, an edgeedge with one SHo3Mn tetrahedra, and edges with five SHo4Mn trigonal bipyramids. In the third S2- site, S2- is bonded to five Ho3+ atoms to form distorted SHo5 trigonal bipyramids that share corners with four equivalent SHo3Mn tetrahedra, corners with six SHo4Mn trigonal bipyramids, edges with three SHo3Mn tetrahedra, and edges with six SHo3Mn2 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Ho3+ atoms to form distorted SHo5 trigonal bipyramids that share corners with four equivalent SHo4 tetrahedra, corners with six SHo4Mn trigonal bipyramids, edges with three SHo3Mn tetrahedra, and edges with six SHo4Mn trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Ho3+ and one Mn2+ atom to form distorted SHo3Mn tetrahedra that share corners with three SHo3Mn tetrahedra, corners with nine SHo4Mn trigonal bipyramids, and edges with four SHo3Mn2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to four Ho3+ atoms to form distorted SHo4 tetrahedra that share corners with three SHo3Mn tetrahedra, corners with nine SHo4Mn trigonal bipyramids, and edges with four SHo4Mn trigonal bipyramids. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Ho3+ and two equivalent Mn2+ atoms.