Materials Data on Dy4MnSe7 by Materials Project

Abstract

Dy4MnSe7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven Se2- atoms to form distorted DySe7 pentagonal bipyramids that share corners with four DySe6 octahedra, corners with four equivalent MnSe6 octahedra, an edgeedge with one MnSe6 octahedra, edges with three equivalent DySe6 octahedra, edges with two equivalent DySe7 pentagonal bipyramids, and faces with two equivalent DySe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 18–74°. There are a spread of Dy–Se bond distances ranging from 2.85–3.20 Å. In the second Dy3+ site, Dy3+ is bonded to seven Se2- atoms to form distorted DySe7 pentagonal bipyramids that share corners with two equivalent MnSe6 octahedra, corners with six DySe6 octahedra, edges with four DySe6 octahedra, edges with two equivalent DySe7 pentagonal bipyramids, and faces with two equivalent DySe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 23–67°. There are a spread of Dy–Se bond distances ranging from 2.83–3.12 Å. In the third Dy3+ site, Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share a cornercorner with one DySe6 octahedra, a cornercorner with one MnSe6 octahedra, corners with four DySe7 pentagonal bipyramids, edges with two equivalent DySe6 octahedra, and edges with six DySe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Dy–Se bond distances ranging from 2.80–2.85 Å. In the fourth Dy3+ site, Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share a cornercorner with one DySe6 octahedra, corners with two equivalent MnSe6 octahedra, corners with six DySe7 pentagonal bipyramids, edges with two equivalent DySe6 octahedra, edges with three equivalent MnSe6 octahedra, and an edgeedge with one DySe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–51°. There are a spread of Dy–Se bond distances ranging from 2.80–2.90 Å. Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with three DySe6 octahedra, corners with six DySe7 pentagonal bipyramids, edges with two equivalent MnSe6 octahedra, edges with three equivalent DySe6 octahedra, and an edgeedge with one DySe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–54°. There are a spread of Mn–Se bond distances ranging from 2.66–2.78 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Dy3+ and one Mn2+ atom to form distorted SeDy4Mn trigonal bipyramids that share corners with five SeDy3Mn tetrahedra, corners with four SeDy5 trigonal bipyramids, an edgeedge with one SeDy4 tetrahedra, and edges with five SeDy4Mn trigonal bipyramids. In the second Se2- site, Se2- is bonded to three Dy3+ and two equivalent Mn2+ atoms to form distorted SeDy3Mn2 trigonal bipyramids that share corners with five SeDy3Mn tetrahedra, corners with four SeDy5 trigonal bipyramids, an edgeedge with one SeDy3Mn tetrahedra, and edges with five SeDy4Mn trigonal bipyramids. In the third Se2- site, Se2- is bonded to five Dy3+ atoms to form distorted SeDy5 trigonal bipyramids that share corners with four equivalent SeDy3Mn tetrahedra, corners with six SeDy4Mn trigonal bipyramids, edges with three SeDy3Mn tetrahedra, and edges with six SeDy3Mn2 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to five Dy3+ atoms to form distorted SeDy5 trigonal bipyramids that share corners with four equivalent SeDy4 tetrahedra, corners with six SeDy4Mn trigonal bipyramids, edges with three SeDy3Mn tetrahedra, and edges with six SeDy4Mn trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to three Dy3+ and one Mn2+ atom to form distorted SeDy3Mn tetrahedra that share corners with three SeDy3Mn tetrahedra, corners with nine SeDy4Mn trigonal bipyramids, and edges with four SeDy3Mn2 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded to four Dy3+ atoms to form distorted SeDy4 tetrahedra that share corners with three SeDy3Mn tetrahedra, corners with nine SeDy4Mn trigonal bipyramids, and edges with four SeDy4Mn trigonal bipyramids. In the seventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Dy3+ and two equivalent Mn2+ atoms.