Materials Data on CaMn3O6 by Materials Project
CaMn3O6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.18–2.55 Å. There are three inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with six MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Mn–O bond distances ranging from 1.95–2.09 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.04 Å. In the third Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent MnO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.23 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Mn+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Mn+3.33+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and three Mn+3.33+ atoms to form distorted OCa2Mn3 square pyramids that share corners with two equivalent OCaMn3 tetrahedra, edges with two equivalent OCa2Mn3 square pyramids, and edges with two equivalent OCaMn3 tetrahedra. In the sixth O2- site, O2- is bonded to one Ca2+ and three Mn+3.33+ atoms to form distorted OCaMn3 tetrahedra that share corners with two equivalent OCa2Mn3 square pyramids, corners with two equivalent OCaMn3 tetrahedra, and edges with two equivalent OCa2Mn3 square pyramids.