Materials Data on ZrMn2H12(O3F4)2 by Materials Project

Abstract

ZrMn2H12(O3F4)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two ZrMn2H12(O3F4)2 sheets oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.14–2.17 Å. Mn2+ is bonded to three O2- and four F1- atoms to form distorted corner-sharing MnO3F4 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.13–2.27 Å. There are a spread of Mn–F bond distances ranging from 2.23–2.55 Å. There are six 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.63 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. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Zr4+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one Mn2+ atom. In the third F1- site, F1- is bonded in a distorted water-like geometry to one Zr4+ and one Mn2+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Zr4+ and two equivalent Mn2+ atoms.