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DOE OSTI · 1355329

Materials Data on Cs2MnCl4 by Materials Project

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Abstract

Cs2MnCl4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted q6 geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.57–3.70 Å. Mn2+ is bonded to six Cl1- atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.51 Å) and four longer (2.61 Å) Mn–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Cs1+ and two equivalent Mn2+ atoms to form a mixture of distorted corner, edge, and face-sharing ClCs4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second Cl1- site, Cl1- is bonded to five equivalent Cs1+ and one Mn2+ atom to form distorted ClCs5Mn octahedra that share corners with seventeen ClCs4Mn2 octahedra, edges with eight equivalent ClCs5Mn octahedra, and faces with four equivalent ClCs4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°.

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36 MATERIALS SCIENCECl-Cs-Mncrystal structureCs2MnCl4

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2020-07-23. Materials Data on Cs2MnCl4 by Materials Project. https://doi.org/10.17188/1355329

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36 MATERIALS SCIENCE↗