Materials Data on MnMoH2SeO7 by Materials Project

Abstract

Mn(MoO3)(SeO3)(H2O) crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.31 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.26 Å. In the second Mn2+ site, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.18–2.28 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 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.68 Å) H–O bond length. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.86 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Mn2+, one H1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mo6+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo6+ and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Mn2+ atom.