DOI: 10.17188/1718105
title: Materials Data on Mg2P2H28C(ClO10)2 by Materials Project

description: (MgPH8O7)2CCl2(H2O)6 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of four dichloromethane molecules; twenty-four water molecules; and two MgPH8O7 ribbons oriented in the (1, 0, 0) direction. In each MgPH8O7 ribbon, there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Mg–O bond distances ranging from 2.05–2.35 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Mg–O bond distances ranging from 2.07–2.24 Å. In the third Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.19 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All P–O bond lengths are 1.54 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. There are sixteen inequivalent H+0.93+ sites. In the first H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H+0.93+ site, H+0.93+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the fourth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the tenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eleventh H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirteenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourteenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifteenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixteenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Mg2+ and two equivalent H+0.93+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Mg2+ and two equivalent H+0.93+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H+0.93+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H+0.93+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H+0.93+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H+0.93+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H+0.93+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H+0.93+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one P5+, and one H+0.93+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and one H+0.93+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one P5+, and one H+0.93+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to two H+0.93+ atoms.