DOI: 10.17188/1285853
title: Materials Data on K2Co2(MoO4)3 by Materials Project

description: K2Co2(MoO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.46 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.39 Å. In the third 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 2.75–3.31 Å. In the fourth 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 2.75–3.41 Å. There are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.19 Å. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.13 Å. In the third Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.11 Å. In the fourth 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 1.76–2.52 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 39–65°. There are a spread of Mo–O bond distances ranging from 1.73–1.87 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three MoO4 tetrahedra and edges with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.05–2.18 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two MoO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.06–2.19 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with three MoO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.01–2.65 Å. In the fourth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.99–2.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and two Co2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mo6+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mo6+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+, one Mo6+, and two Co2+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Mo6+, and one Co2+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two Mo6+, and one Co2+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two K1+, one Mo6+, and one Co2+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Mo6+, and one Co2+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+, two Mo6+, and one Co2+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mo6+, and one Co2+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Mo6+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one Co2+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two K1+, one Mo6+, and one Co2+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Mo6+ and two Co2+ atoms. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two Mo6+, and one Co2+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Mo6+, and one Co2+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one Mo6+ atom.