Materials Data on Mn3Cu(Te2O5)4 by Materials Project

Abstract

Mn3Cu(Te2O5)4 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.26–2.47 Å. In the second Mn2+ site, Mn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are four shorter (2.14 Å) and two longer (2.48 Å) Mn–O bond lengths. Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are four shorter (2.00 Å) and two longer (2.57 Å) Cu–O bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.26 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.28 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Mn2+ and two equivalent Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+, one Cu2+, and one Te4+ atom.