DOI: 10.17188/1321377
title: Materials Data on MgTiAsO5 by Materials Project

description: MgTiAsO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted MgO4 tetrahedra that share corners with two TiO6 octahedra, corners with three AsO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Mg–O bond distances ranging from 1.98–2.07 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with two TiO6 octahedra, corners with three AsO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Mg–O bond distances ranging from 1.98–2.07 Å. 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 two MgO4 tetrahedra, corners with four AsO4 tetrahedra, edges with two equivalent TiO6 octahedra, and an edgeedge with one MgO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.15 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two MgO4 tetrahedra, corners with four AsO4 tetrahedra, edges with two equivalent TiO6 octahedra, and an edgeedge with one MgO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.15 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four TiO6 octahedra and corners with three MgO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four TiO6 octahedra and corners with three MgO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ti3+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ti3+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Ti3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Ti3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one Ti3+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one Ti3+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two Ti3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two Ti3+ atoms.