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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgH4(ClO)2 by Materials Project

MgH4(OCl)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two MgH4(OCl)2 ribbons oriented in the (0, 0, 1) direction. Mg2+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form edge-sharing MgCl4O2 octahedra. Both Mg–O bond lengths are 2.04 Å. There are two shorter (2.53 Å) and two longer (2.59 Å) Mg–Cl bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent H1+ atoms. Cl1- is bonded in an L-shaped geometry to two equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH2Cl2O by Materials Project

MgH2OCl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two MgH2OCl2 ribbons oriented in the (1, 0, 0) direction. Mg2+ is bonded to one O2- and five Cl1- atoms to form edge-sharing MgCl5O octahedra. The Mg–O bond length is 2.02 Å. There are a spread of Mg–Cl bond distances ranging from 2.52–2.57 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH12(ClO3)2 by Materials Project

MgCl2(H2O)6 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and two magnesium;hexahydrate molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH8(ClO6)2 by Materials Project

MgH8(O6Cl)2 is alpha structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two MgH8(O6Cl)2 clusters. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent ClO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.14 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.48 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 46°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH8(ClO6)2 by Materials Project

MgH8(O6Cl)2 is alpha structured and crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of two MgH8(O6Cl)2 clusters. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent ClO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.18 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Mg and two H atoms. 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 1.50 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 55°.

36 MATERIALS SCIENCE↗