Materials Data on Cs2Co2(MoO4)3 by Materials Project

Abstract

Cs2Co2(MoO4)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.57 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.32 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–49°. All Mo–O bond lengths are 1.80 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–49°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–49°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MoO4 tetrahedra. There are four shorter (2.10 Å) and two longer (2.11 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.09–2.13 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Cs1+, one Mo6+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo6+, and one Co2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo6+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Mo6+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Cs1+, one Mo6+, and one Co2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo6+, and one Co2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Mo6+, and one Co2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo6+, and one Co2+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo6+, and one Co2+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo6+, and one Co2+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Mo6+, and one Co2+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Cs1+, one Mo6+, and one Co2+ atom.