Materials Data on K10CoMo7O27 by Materials Project

K10Mo7CoO27 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.96 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.42 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.62–2.86 Å. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.19 Å. In the fifth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.30 Å. In the sixth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.20 Å. There are five inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There is one shorter (1.78 Å) and three longer (1.81 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.26 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There is three shorter (1.80 Å) and one longer (1.82 Å) Mo–O bond length. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. 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 2.05–2.18 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mo6+, and one Co2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Co2+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Mo6+, and one Co2+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo6+ atom.