DOI: 10.17188/1733659
title: Materials Data on CsMg14MnO16 by Materials Project

description: CsMg14MnO16 is Caswellsilverite-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Cs1+ is bonded to six O2- atoms to form CsO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MnO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cs–O bond distances ranging from 2.19–2.56 Å. There are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.91–2.27 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CsO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mg–O bond distances ranging from 2.08–2.34 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.19–2.24 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.17–2.29 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CsO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.06–2.41 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CsO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.06–2.41 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one CsO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Mg–O bond distances ranging from 2.14–2.35 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MnO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mn–O bond distances ranging from 1.91–2.37 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Mn3+ atom to form OMg5Mn octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to one Cs1+ and five Mg2+ atoms to form distorted OCsMg5 octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the fourth O2- site, O2- is bonded to four Mg2+ and two equivalent Mn3+ atoms to form OMg4Mn2 octahedra that share corners with six OMg4Mn2 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to two equivalent Cs1+ and four Mg2+ atoms to form OCs2Mg4 octahedra that share corners with six OMg4Mn2 octahedra and edges with twelve OCsMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4Mn2 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OCs2Mg4 octahedra and edges with twelve OCsMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to one Cs1+, four Mg2+, and one Mn3+ atom to form OCsMg4Mn octahedra that share corners with six OCsMg4Mn octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the ninth O2- site, O2- is bonded to one Cs1+, four Mg2+, and one Mn3+ atom to form OCsMg4Mn octahedra that share corners with six OCsMg4Mn octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.19 Å) and two longer (2.35 Å) O–Mg bond lengths. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OCsMg4Mn octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–7°.