Materials Data on MnZn2Si(HO3)2 by Materials Project

Abstract

MnZn2Si(HO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 2.03–2.23 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.35 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.89–2.14 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Zn2+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Si4+ atom. In the third O2- site, O2- is bonded to two equivalent Mn2+, one Zn2+, and one H1+ atom to form distorted edge-sharing OMn2ZnH trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Zn2+, one Si4+, and one H1+ atom to form distorted edge-sharing OZn2SiH trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, two Zn2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+, one Zn2+, and one H1+ atom.