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DOE OSTI2020

Materials Data on Cs2Mn3Se4 by Materials Project

Cs2Mn3Se4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.75–3.96 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing MnSe4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.61 Å) Mn–Se bond lengths. In the second Mn2+ site, Mn2+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing MnSe4 tetrahedra. All Mn–Se bond lengths are 2.58 Å. Se2- is bonded in a 3-coordinate geometry to four equivalent Cs1+ and three Mn2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cs2MnSe2 by Materials Project

Cs2MnSe2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.71–3.99 Å. Mn2+ is bonded to four equivalent Se2- atoms to form edge-sharing MnSe4 tetrahedra. All Mn–Se bond lengths are 2.59 Å. Se2- is bonded in a 2-coordinate geometry to six equivalent Cs1+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗