DOI: 10.17188/1736855
title: Materials Data on MnMoH2SeO7 by Materials Project

description: Mn(MoO3)(SeO3)(H2O) crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with two MnO7 pentagonal bipyramids, and edges with two MnO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Mo–O bond distances ranging from 1.76–2.26 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with two MnO7 pentagonal bipyramids, and edges with two MnO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Mo–O bond distances ranging from 1.77–2.22 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to seven O2- atoms to form MnO7 pentagonal bipyramids that share corners with two MoO6 octahedra and edges with two MoO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Mn–O bond distances ranging from 2.11–2.46 Å. In the second Mn2+ site, Mn2+ is bonded to seven O2- atoms to form MnO7 pentagonal bipyramids that share corners with two MoO6 octahedra and edges with two MoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Mn–O bond distances ranging from 2.17–2.43 Å. There are four 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 O2- atom. The H–O bond length is 0.98 Å. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.76 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Mn2+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Mn2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mo6+ and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Mn2+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Mn2+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Mn2+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Mn2+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Mn2+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo6+ and one Mn2+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one Se4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms.