Materials Data on Na2ZnGe2(HO2)4 by Materials Project

Abstract

Na2ZnGe2(HO2)4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent ZnO4 tetrahedra, corners with five GeO4 tetrahedra, and edges with two NaO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Na–O bond distances ranging from 2.41–2.56 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with six GeO4 tetrahedra, and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.42–2.63 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with six GeO4 tetrahedra, and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.45–2.59 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four NaO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There is three shorter (1.98 Å) and one longer (1.99 Å) Zn–O bond length. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with five NaO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six NaO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–64°. There is two shorter (1.75 Å) and two longer (1.82 Å) Ge–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.74 Å) H–O bond length. 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 (1.75 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.75 Å) H–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zn2+, one Ge4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to three Na1+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ge4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zn2+, one Ge4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ge4+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zn2+, one Ge4+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ge4+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zn2+, one Ge4+, and one H1+ atom.