DOI: 10.17188/1277400
title: Materials Data on Mo8P9H56N12ClO56 by Materials Project

description: (Mo8P9(HO7)8)2(NH4)24Cl2 crystallizes in the tetragonal P-4 space group. The structure is two-dimensional and consists of twelve ammonium molecules; one hydrochloric acid molecule; and one Mo8P9(HO7)8 sheet oriented in the (0, 0, 1) direction. In the Mo8P9(HO7)8 sheet, there are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Mo–O bond distances ranging from 1.74–2.28 Å. In the second Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Mo–O bond distances ranging from 1.74–2.27 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra. The corner-sharing octahedra tilt angles range from 18–54°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra. The corner-sharing octahedra tilt angles range from 34–49°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the third P site, P is bonded in a tetrahedral geometry to four equivalent O atoms. All P–O bond lengths are 1.56 Å. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.55 Å) H–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Mo and one P atom. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Mo and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one Mo atom. In the seventh O site, O is bonded in a trigonal planar geometry to one P and two H atoms. In the eighth O site, O is bonded in a single-bond geometry to one Mo atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two equivalent Mo atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one P atom. In the twelfth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Mo and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Mo atoms.