Materials Data on Cs2MnNiF6 by Materials Project

Abstract

Cs2MnNiF6 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent NiF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent NiF6 octahedra, and faces with four MnF6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Cs–F bond distances ranging from 3.17–3.37 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent MnF6 octahedra, faces with seven CsF12 cuboctahedra, a faceface with one MnF6 octahedra, and faces with six NiF6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cs–F bond distances ranging from 3.13–3.34 Å. In the third Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent NiF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent NiF6 octahedra, and faces with four MnF6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Cs–F bond distances ranging from 3.07–3.24 Å. In the fourth Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent NiF6 octahedra, faces with seven CsF12 cuboctahedra, a faceface with one NiF6 octahedra, and faces with six MnF6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are nine shorter (3.16 Å) and three longer (3.19 Å) Cs–F bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with three equivalent MnF6 octahedra, corners with three equivalent NiF6 octahedra, and faces with eight CsF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are three shorter (2.18 Å) and three longer (2.21 Å) Mn–F bond lengths. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent MnF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one NiF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (2.13 Å) and three longer (2.20 Å) Mn–F bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with six CsF12 cuboctahedra, faces with six CsF12 cuboctahedra, a faceface with one MnF6 octahedra, and a faceface with one NiF6 octahedra. There are three shorter (2.03 Å) and three longer (2.04 Å) Ni–F bond lengths. In the second Ni2+ site, Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent MnF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one NiF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.06 Å) and three longer (2.08 Å) Ni–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four Cs1+ and two Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+, one Mn2+, and one Ni2+ atom. In the third F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+ and two Ni2+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to four Cs1+, one Mn2+, and one Ni2+ atom.