Materials Data on K2MnH4(SeO5)2 by Materials Project

Abstract

K2MnH4(SeO5)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one K2MnH4(SeO5)2 sheet oriented in the (0, 1, 0) direction. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.87 Å. Mn2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.15 Å) Mn–O bond lengths. 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.93 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mn2+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mn2+, and one O2- atom. The O–O bond length is 1.48 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Se6+, and one O2- atom.