Materials Data on Mn2(SeO4)3 by Materials Project

Abstract

Mn2(SeO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded in an octahedral geometry to six O2- atoms. There is four shorter (1.90 Å) and two longer (1.94 Å) Mn–O bond length. In the second Mn7+ site, Mn7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.88–1.96 Å. In the third Mn7+ site, Mn7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.86–1.97 Å. There are three inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. In the second Se+3.33+ site, Se+3.33+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.78 Å. In the third Se+3.33+ site, Se+3.33+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+3.33+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+3.33+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+3.33+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+3.33+ atom.