Materials Data on MnCu3(SeO3)4 by Materials Project

Abstract

MnCu3(SeO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Mn–O bond distances ranging from 2.07–2.44 Å. There are three inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Cu–O bond distances ranging from 2.00–2.49 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Cu–O bond distances ranging from 1.96–2.51 Å. In the third Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Cu–O bond distances ranging from 1.94–2.55 Å. There are two inequivalent Se3+ sites. In the first Se3+ site, Se3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.80 Å. In the second Se3+ site, Se3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.74 Å) and two longer (1.77 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Cu+1.67+ and one Se3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Mn7+, one Cu+1.67+, and one Se3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mn7+, one Cu+1.67+, and one Se3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+1.67+ and one Se3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+1.67+ and one Se3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn7+, one Cu+1.67+, and one Se3+ atom.