Materials Data on Mg2Ti2O5 by Materials Project

Abstract

Mg2Ti2O5 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.63 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.63 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.91–2.31 Å. In the second Ti3+ site, Ti3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.91–2.30 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Mg2+ and two equivalent Ti3+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two Ti3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Ti2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two Ti3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Ti3+ atoms to form a mixture of edge and corner-sharing OMg2Ti2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Ti3+ atoms to form a mixture of edge and corner-sharing OMg2Ti2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Mg2+ and two equivalent Ti3+ atoms.