Materials Data on Mn2Cr3(NO6)2 by Materials Project

Abstract

Cr3Mn2(NO6)2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Cr+5.33+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–47°. There are a spread of Cr–O bond distances ranging from 1.66–1.70 Å. There are two inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent CrO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.04 Å) Mn–O bond lengths. In the second Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent CrO4 tetrahedra. There is three shorter (1.98 Å) and three longer (2.01 Å) Mn–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All N–O bond lengths are 2.98 Å. In the second N3- site, N3- is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of N–O bond distances ranging from 3.03–3.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+, one Mn7+, and one N3- atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+, one Mn7+, and one N3- atom. In the third O2- site, O2- is bonded in a linear geometry to one Cr+5.33+, one Mn7+, and one N3- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr+5.33+, one Mn7+, and one N3- atom.