Materials Data on Cs2Mo5(P3O11)3 by Materials Project

Abstract

Cs2Mo5(P3O11)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.30–3.58 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (3.01 Å) and two longer (3.04 Å) Cs–O bond lengths. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to four O2- atoms. There are two shorter (3.00 Å) and two longer (3.08 Å) Cs–O bond lengths. There are five inequivalent Mo+3.80+ sites. In the first Mo+3.80+ site, Mo+3.80+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Mo–O bond distances ranging from 1.92–2.13 Å. In the second Mo+3.80+ site, Mo+3.80+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Mo–O bond distances ranging from 1.89–2.13 Å. In the third Mo+3.80+ site, Mo+3.80+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Mo–O bond distances ranging from 1.92–2.12 Å. In the fourth Mo+3.80+ site, Mo+3.80+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Mo–O bond distances ranging from 1.89–2.12 Å. In the fifth Mo+3.80+ site, Mo+3.80+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 2.11–2.16 Å. There are nine inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–46°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–42°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–47°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–43°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–58°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–44°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–47°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are thirty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+3.80+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.80+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Mo+3.80+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo+3.80+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.80+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two Mo+3.80+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.80+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.80+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.80+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Mo+3.80+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to two Mo+3.80+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Mo+3.80+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Mo+3.80+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo+3.80+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo+3.80+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.80+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+3.80+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one Mo+3.80+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.80+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one Mo+3.80+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Mo+3.80+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+3.80+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo+3.80+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo+3.80+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.80+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to one Mo+3.80+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+3.80+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+3.80+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.