Materials Data on YMnF5 by Materials Project
YMnF5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with two equivalent YF6 octahedra and corners with six equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are two shorter (2.12 Å) and four longer (2.20 Å) Y–F bond lengths. Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with six equivalent YF6 octahedra and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are two shorter (1.98 Å) and four longer (2.50 Å) Mn–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Y3+ and one Mn2+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Mn2+ atoms. The F–Y bond length is 2.20 Å. Both F–Mn bond lengths are 2.50 Å.