Materials Data on Mo8P9Br(N3O14)4 by Materials Project

Abstract

(Mo2P2O13)4(N2)4PO4N4Br crystallizes in the tetragonal P-4 space group. The structure is two-dimensional and consists of eight ammonia molecules; one phosphoric acid molecule; one N4Br cluster; and two Mo2P2O13 sheets oriented in the (0, 0, 1) direction. In the N4Br cluster, N is bonded in a single-bond geometry to one Br atom. The N–Br bond length is 2.17 Å. Br is bonded in a rectangular see-saw-like geometry to four equivalent N atoms. In each Mo2P2O13 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 26°. There are a spread of Mo–O bond distances ranging from 1.73–2.24 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 27°. There are a spread of Mo–O bond distances ranging from 1.75–2.32 Å. There are two 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 17–48°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. 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 34–48°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Mo atoms. 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 single-bond geometry to one Mo and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one P atom. In the fifth O site, O is bonded in a distorted linear geometry to one Mo and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Mo and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one Mo atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the ninth O site, O is bonded in a single-bond geometry to one Mo atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Mo atoms. In the eleventh O site, O is bonded in a 1-coordinate geometry to one Mo and one P atom. In the twelfth O site, O is bonded in a single-bond geometry to one P atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fourteenth O site, O is bonded in a single-bond geometry to one P atom.