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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg2As2O7 by Materials Project

Mg2As2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with six equivalent AsO4 tetrahedra and edges with three equivalent MgO6 pentagonal pyramids. There are a spread of Mg–O bond distances ranging from 2.08–2.23 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six equivalent MgO6 pentagonal pyramids and a cornercorner with one AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one As5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent As5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3(AsO4)2 by Materials Project

Mg3(AsO4)2 crystallizes in the orthorhombic Cmce 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 MgO6 octahedra that share corners with six equivalent AsO4 tetrahedra and edges with four MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.20 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent AsO4 tetrahedra and edges with four equivalent MgO6 octahedra. There are two shorter (2.08 Å) and four longer (2.13 Å) Mg–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with nine MgO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There is three shorter (1.72 Å) and one longer (1.78 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one As5+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2AsO5 by Materials Project

Mg2AsO5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent AsO4 tetrahedra, corners with four equivalent MgO5 trigonal bipyramids, and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.19 Å. In the second Mg site, Mg is bonded to five O atoms to form distorted MgO5 trigonal bipyramids that share corners with four equivalent MgO6 octahedra, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Mg–O bond distances ranging from 2.00–2.06 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent MgO6 octahedra and corners with four equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–65°. All As–O bond lengths are 1.72 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Mg and one As atom. In the second O site, O is bonded in a distorted trigonal planar geometry to three Mg atoms. In the third O site, O is bonded in a trigonal planar geometry to two equivalent Mg and one As atom. In the fourth O site, O is bonded in a trigonal planar geometry to two Mg and one As atom.

36 MATERIALS SCIENCE↗