Materials Data on MgTi2O4 by Materials Project

MgTi2O4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with six equivalent TiO6 octahedra, edges with six TiO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 6–9°. There are two shorter (2.05 Å) and four longer (2.20 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with twelve TiO6 octahedra, edges with two equivalent MgO6 pentagonal pyramids, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are two shorter (2.14 Å) and four longer (2.22 Å) Mg–O bond lengths. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five MgO6 pentagonal pyramids, edges with six TiO6 octahedra, an edgeedge with one MgO6 pentagonal pyramid, and a faceface with one MgO6 pentagonal pyramid. There are a spread of Ti–O bond distances ranging from 1.99–2.10 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent MgO6 pentagonal pyramids, edges with six TiO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. There are a spread of Ti–O bond distances ranging from 2.02–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms. In the third O2- site, O2- is bonded to two Mg2+ and three Ti3+ atoms to form a mixture of corner and edge-sharing OMg2Ti3 trigonal bipyramids.