Materials Data on CaMn2F10 by Materials Project
CaMn2F10 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with four equivalent MnF6 octahedra and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 3–29°. There are a spread of Ca–F bond distances ranging from 2.25–2.54 Å. Mn4+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with two equivalent CaF7 pentagonal bipyramids, and an edgeedge with one CaF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 28–29°. There are a spread of Mn–F bond distances ranging from 1.76–1.93 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn4+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Ca2+ and two equivalent Mn4+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Mn4+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Mn4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Mn4+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Mn4+ atom.