Materials Data on Mn3Zn(IO3)8 by Materials Project

Abstract

Mn3Zn(O3I)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Mn6+ sites. In the first Mn6+ site, Mn6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.16–2.21 Å. In the second Mn6+ site, Mn6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.15–2.22 Å. In the third Mn6+ site, Mn6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.16–2.22 Å. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.08–2.20 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I+3.50+ atom. The O–I bond length is 1.85 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I+3.50+ atom. The O–I bond length is 1.85 Å. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one I+3.50+ atom. The O–I bond length is 1.83 Å. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I+3.50+ atom. The O–I bond length is 1.84 Å. There are eight inequivalent I+3.50+ sites. In the first I+3.50+ site, I+3.50+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I+3.50+ site, I+3.50+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I+3.50+ site, I+3.50+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fourth I+3.50+ site, I+3.50+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fifth I+3.50+ site, I+3.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. In the sixth I+3.50+ site, I+3.50+ is bonded in a 3-coordinate geometry to three O2- atoms. In the seventh I+3.50+ site, I+3.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. In the eighth I+3.50+ site, I+3.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms.