DOE OSTI2020
Cs4Mn3O6 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are eight inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.92–3.05 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.54 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.55 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.26 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.52 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.92–3.04 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.43 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.49 Å. There are twelve inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.08 Å) Mn–O bond lengths. In the second Mn+2.67+ site, Mn+2.67+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.08 Å) Mn–O bond lengths. In the third Mn+2.67+ site, Mn+2.67+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.94 Å) Mn–O bond length. In the fourth Mn+2.67+ site, Mn+2.67+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.94 Å) Mn–O bond length. In the fifth Mn+2.67+ site, Mn+2.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.95 Å) Mn–O bond length. In the sixth Mn+2.67+ site, Mn+2.67+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.08 Å) and two longer (2.09 Å) Mn–O bond lengths. In the seventh Mn+2.67+ site, Mn+2.67+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.08 Å) Mn–O bond lengths. In the eighth Mn+2.67+ site, Mn+2.67+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Mn–O bond length. In the ninth Mn+2.67+ site, Mn+2.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.95 Å) Mn–O bond length. In the tenth Mn+2.67+ site, Mn+2.67+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.94 Å) Mn–O bond length. In the eleventh Mn+2.67+ site, Mn+2.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.95 Å) Mn–O bond length. In the twelfth Mn+2.67+ site, Mn+2.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.95 Å) Mn–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Mn+2.67+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+ and two Mn+2.67+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Mn+2.67+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two Mn+2.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two Mn+2.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to three Cs1+ and two Mn+2.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted L-shaped geometry to two Cs1+ and two Mn+2.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+ and two Mn+2.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+ and two Mn+2.67+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two Mn+2.67+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two Mn+2.67+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+ and two Mn+2.67+ atoms.