DOI: 10.17188/1268125
title: Materials Data on MgP4(Cl5O3)2 by Materials Project

description: MgP4(O3Cl5)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one MgP4(O3Cl5)2 ribbon oriented in the (1, 0, 0) direction. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PCl2O2 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.20 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two O2- and two Cl1- atoms to form distorted PCl2O2 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. Both P–O bond lengths are 1.49 Å. There are one shorter (2.04 Å) and one longer (2.06 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to two O2- and two Cl1- atoms to form PCl2O2 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 17–29°. Both P–O bond lengths are 1.49 Å. There are one shorter (2.04 Å) and one longer (2.06 Å) P–Cl bond lengths. In the third P5+ site, P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 27°. The P–O bond length is 1.47 Å. There are two shorter (1.99 Å) and one longer (2.01 Å) P–Cl bond lengths. In the fourth P5+ site, P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 13°. The P–O bond length is 1.47 Å. There is one shorter (1.99 Å) and two longer (2.00 Å) P–Cl bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Mg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Mg2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one P5+ atom. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.