Materials Data on K3Mn3H2C12O13 by Materials Project

Abstract

K3Mn3C12H2O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.38 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.85 Å. There are a spread of K–O bond distances ranging from 2.62–3.27 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.04 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted square pyramidal geometry to five C+1.25+ atoms. There are a spread of Mn–C bond distances ranging from 1.77–2.01 Å. In the second Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to three C+1.25+ atoms. There are a spread of Mn–C bond distances ranging from 1.76–1.80 Å. In the third Mn2+ site, Mn2+ is bonded in a see-saw-like geometry to four C+1.25+ atoms. There are a spread of Mn–C bond distances ranging from 1.75–1.82 Å. There are twelve inequivalent C+1.25+ sites. In the first C+1.25+ site, C+1.25+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.19 Å. In the second C+1.25+ site, C+1.25+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.18 Å. In the third C+1.25+ site, C+1.25+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.18 Å. In the fourth C+1.25+ site, C+1.25+ is bonded in a distorted single-bond geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.21 Å. In the fifth C+1.25+ site, C+1.25+ is bonded in a single-bond geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.21 Å. In the sixth C+1.25+ site, C+1.25+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.19 Å. In the seventh C+1.25+ site, C+1.25+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.18 Å. In the eighth C+1.25+ site, C+1.25+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.19 Å. In the ninth C+1.25+ site, C+1.25+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.18 Å. In the tenth C+1.25+ site, C+1.25+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.19 Å. In the eleventh C+1.25+ site, C+1.25+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.18 Å. In the twelfth C+1.25+ site, C+1.25+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.18 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.97 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.25+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two K1+ and one C+1.25+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one C+1.25+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+1.25+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+1.25+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+1.25+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+1.25+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to three K1+ and one C+1.25+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one C+1.25+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C+1.25+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+1.25+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one C+1.25+ atom.