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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgSeO3 by Materials Project

MgSeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Mg–O bond distances ranging from 2.12–2.21 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.75 Å) and two longer (1.76 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Mg2+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSeO4 by Materials Project

MgSeO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SeO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are two shorter (2.04 Å) and four longer (2.18 Å) Mg–O bond lengths. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There is two shorter (1.65 Å) and two longer (1.70 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSe2O5 by Materials Project

MgSe2O5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form edge-sharing MgO6 octahedra. There are two shorter (2.12 Å) and four longer (2.13 Å) Mg–O bond lengths. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Se4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSeO4 by Materials Project

MgSeO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SeO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.30 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Se–O bond distances ranging from 1.65–1.70 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 Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSeO5 by Materials Project

MgSeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mg–O bond distances ranging from 2.03–2.19 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is two shorter (1.66 Å) and two longer (1.69 Å) Se–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Mg atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one Se atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSeO9 by Materials Project

MgO6SeO3 crystallizes in the trigonal R3 space group. The structure is three-dimensional and consists of three SeO3 clusters and one MgO6 framework. In each SeO3 cluster, Se is bonded in a trigonal planar geometry to three equivalent O atoms. All Se–O bond lengths are 1.63 Å. O is bonded in a single-bond geometry to one Se atom. In the MgO6 framework, Mg is bonded in an octahedral geometry to six O atoms. All Mg–O bond lengths are 2.20 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one O atom. The O–O bond length is 1.28 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom.

36 MATERIALS SCIENCE↗