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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgCl2O by Materials Project

MgOCl2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one MgOCl2 sheet oriented in the (0, 0, 1) direction. Mg is bonded to two equivalent O and two equivalent Cl atoms to form corner-sharing MgCl2O2 tetrahedra. Both Mg–O bond lengths are 2.00 Å. There are one shorter (2.37 Å) and one longer (2.38 Å) Mg–Cl bond lengths. O is bonded in a 3-coordinate geometry to two equivalent Mg and one Cl atom. The O–Cl bond length is 1.71 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgClO by Materials Project

MgOCl crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three MgOCl sheets oriented in the (0, 0, 1) direction. Mg is bonded in a 3-coordinate geometry to three equivalent O and three equivalent Cl atoms. All Mg–O bond lengths are 2.06 Å. All Mg–Cl bond lengths are 2.65 Å. O is bonded in a trigonal non-coplanar geometry to three equivalent Mg atoms. Cl is bonded in a 3-coordinate geometry to three equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2ClO3 by Materials Project

Mg2O3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four O and two equivalent Cl atoms to form distorted edge-sharing MgCl2O4 octahedra. There are two shorter (2.04 Å) and two longer (2.13 Å) Mg–O bond lengths. Both Mg–Cl bond lengths are 2.56 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to five O and one Cl atom. There are a spread of Mg–O bond distances ranging from 2.03–2.10 Å. The Mg–Cl bond length is 2.65 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the second O site, O is bonded in a 4-coordinate geometry to three Mg and one O atom. The O–O bond length is 1.59 Å. Cl is bonded in a 3-coordinate geometry to three Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2ClO7 by Materials Project

Mg2O7Cl crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Mg2O7Cl ribbon oriented in the (0, 0, 1) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one OMg3O trigonal pyramid and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.41 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.00–2.23 Å. There are seven inequivalent O sites. In the first O site, O is bonded to three Mg and one O atom to form distorted OMg3O trigonal pyramids that share a cornercorner with one MgO6 octahedra and an edgeedge with one OMg3O trigonal pyramid. The corner-sharing octahedral tilt angles are 109°. The O–O bond length is 1.48 Å. In the second O site, O is bonded in a 4-coordinate geometry to three Mg and one O atom. The O–O bond length is 1.56 Å. In the third O site, O is bonded in a 2-coordinate geometry to two Mg and one O atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two Mg and one O atom. In the fifth O site, O is bonded in a water-like geometry to one Mg and one Cl atom. The O–Cl bond length is 1.63 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded in a single-bond geometry to one O atom. Cl is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(ClO5)2 by Materials Project

MgO6(ClO2)2 crystallizes in the tetragonal P4_2mc space group. The structure is zero-dimensional and consists of four hypochlorous acid;hydrate molecules and two magnesium;dihydroxide;tetrahydrate molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(ClO3)2 by Materials Project

Mg(O3Cl)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Mg(O3Cl)2 ribbons oriented in the (0, 0, 1) direction. Mg is bonded in an octahedral geometry to six O atoms. There are two shorter (2.02 Å) and four longer (2.16 Å) Mg–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 2-coordinate 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 bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.62 Å. Cl is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗