Materials Data on Mo2P3Pb2BrO15 by Materials Project

Abstract

Mo2Pb2P3O15Br crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.71–2.19 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.69–2.25 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.57–3.02 Å. Both Pb–Br bond lengths are 3.36 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.58–3.17 Å. Both Pb–Br bond lengths are 3.37 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to six O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.37–2.94 Å. The Pb–Br bond length is 3.05 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and one Br1- atom. The O–Br bond length is 3.55 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+, one Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+, one P5+, and one Br1- atom. The O–Br bond length is 3.57 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+, one Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+, one Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+, one Pb2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+, one Pb2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+, one P5+, and one Br1- atom. The O–Br bond length is 3.55 Å. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one Br1- atom. The O–Br bond length is 3.24 Å. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+, one Pb2+, and one Br1- atom. The O–Br bond length is 3.53 Å. Br1- is bonded in a 1-coordinate geometry to three Pb2+ and five O2- atoms.