DOI: 10.17188/1281064
title: Materials Data on K2Mn2(MoO4)3 by Materials Project

description: K2Mn2(MoO4)3 is Esseneite-like structured and crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.71 Å) and two longer (2.82 Å) K–O bond lengths. 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 2.58–3.09 Å. In the third 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 2.75–3.15 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 MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–62°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–45°. There is three shorter (1.80 Å) and one longer (1.81 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–67°. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MoO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.15–2.31 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MoO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are four shorter (2.19 Å) and two longer (2.24 Å) Mn–O bond lengths. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.23 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Mo6+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and two Mn2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Mn2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mo6+, and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mo6+, and one Mn2+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mo6+, and one Mn2+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one K1+, one Mo6+, and one Mn2+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Mo6+ atom.