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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgTiF4 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTiF6 by Materials Project

MgTiF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent F1- atoms to form MgF6 octahedra that share corners with six equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 27°. All Mg–F bond lengths are 2.01 Å. Ti4+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent MgF6 octahedra. The corner-sharing octahedral tilt angles are 27°. All Ti–F bond lengths are 1.89 Å. F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTiF5 by Materials Project

MgTiF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded to seven F1- atoms to form distorted MgF7 pentagonal bipyramids that share corners with four equivalent TiF6 octahedra, edges with two equivalent TiF6 octahedra, and edges with two equivalent MgF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 5–35°. There are a spread of Mg–F bond distances ranging from 1.97–2.53 Å. Ti3+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with two equivalent TiF6 octahedra, corners with four equivalent MgF7 pentagonal bipyramids, and edges with two equivalent MgF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–F bond distances ranging from 1.91–2.06 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Ti3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Ti3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Mg2+ and one Ti3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTiF5 by Materials Project

MgTiF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Mg–F bond distances ranging from 1.94–2.56 Å. Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–F bond distances ranging from 1.93–2.04 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Mg2+ and one Ti3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Mg2+ and one Ti3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Ti3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Ti3+ atom. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Ti3+ atoms.

36 MATERIALS SCIENCE↗