Materials Data on MgH12(ClO5)2 by Materials Project

Abstract

MgH12(O5Cl)2 crystallizes in the tetragonal P4_2/nmc space group. The structure is two-dimensional and consists of two MgH12(O5Cl)2 sheets oriented in the (0, 0, 1) direction. Mg is bonded in an octahedral geometry to six O atoms. There are four shorter (2.08 Å) and two longer (2.09 Å) Mg–O bond lengths. 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 two O atoms. There is one shorter (0.99 Å) and one longer (1.74 Å) H–O bond length. There are four 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 trigonal planar geometry to one Mg and two equivalent H atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. Both O–H bond lengths are 0.99 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent H and one Cl atom. The O–Cl bond length is 1.59 Å. Cl is bonded in a water-like geometry to two equivalent O atoms.