Materials Data on MgTi4MnZnNiO12 by Materials Project

Abstract

MgTi4MnNiZnO12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.73–2.13 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.71–2.46 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.69–2.42 Å. In the third Ti4+ site, Ti4+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.68–2.35 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.69–2.49 Å. Mn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.79–2.19 Å. Ni2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.72–2.11 Å. Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.78–2.18 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Ni2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Mn2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ti4+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two Ti4+, and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+, one Mn2+, and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one Mn2+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ti4+ and one Ni2+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two Ti4+, and one Ni2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+, one Mn2+, and one Zn2+ atom.