Materials Data on MgTiF4 by Materials Project

Abstract

MgTiF4 is Fluorite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mg–F bond distances ranging from 2.16–2.22 Å. In the second Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mg–F bond distances ranging from 2.15–2.22 Å. There are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ti–F bond distances ranging from 2.22–2.24 Å. In the second Ti2+ site, Ti2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ti–F bond distances ranging from 2.22–2.24 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to two Mg2+ and two Ti2+ atoms to form a mixture of corner and edge-sharing FMg2Ti2 tetrahedra. In the second F1- site, F1- is bonded to two Mg2+ and two Ti2+ atoms to form a mixture of corner and edge-sharing FMg2Ti2 tetrahedra. In the third F1- site, F1- is bonded to two Mg2+ and two Ti2+ atoms to form a mixture of corner and edge-sharing FMg2Ti2 tetrahedra. In the fourth F1- site, F1- is bonded to two Mg2+ and two Ti2+ atoms to form a mixture of corner and edge-sharing FMg2Ti2 tetrahedra. In the fifth F1- site, F1- is bonded to two Mg2+ and two Ti2+ atoms to form a mixture of corner and edge-sharing FMg2Ti2 tetrahedra. In the sixth F1- site, F1- is bonded to two Mg2+ and two Ti2+ atoms to form a mixture of corner and edge-sharing FMg2Ti2 tetrahedra. In the seventh F1- site, F1- is bonded to two Mg2+ and two Ti2+ atoms to form a mixture of corner and edge-sharing FMg2Ti2 tetrahedra. In the eighth F1- site, F1- is bonded to two Mg2+ and two Ti2+ atoms to form a mixture of corner and edge-sharing FMg2Ti2 tetrahedra.