DOE OSTI2020
BaZn2H16O9O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one BaZn2H16O9 framework. In the BaZn2H16O9 framework, Ba2+ is bonded in a 6-coordinate geometry to four H1+ and six O2- atoms. There are a spread of Ba–H bond distances ranging from 2.65–3.00 Å. There are a spread of Ba–O bond distances ranging from 2.60–3.21 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to three H1+ and one O2- atom to form corner-sharing ZnH3O tetrahedra. There are a spread of Zn–H bond distances ranging from 1.60–1.77 Å. The Zn–O bond length is 2.25 Å. In the second Zn2+ site, Zn2+ is bonded to one H1+ and three O2- atoms to form corner-sharing ZnHO3 tetrahedra. The Zn–H bond length is 1.67 Å. There are a spread of Zn–O bond distances ranging from 1.98–2.01 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Zn2+ atom. 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 Ba2+ and one H1+ atom. The H–H bond length is 0.75 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Ba2+ and one Zn2+ atom. In the fifth H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Zn2+ atoms. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.32 Å) H–O bond length. In the seventh 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 eighth 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 ninth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.45 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.45 Å) H–O bond length. In the eleventh 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 twelfth 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 thirteenth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one H1+ atom. In the fifteenth 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 sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to one Zn2+ and three H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one O2- atom. The O–O bond length is 1.27 Å. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two H1+ atoms.