Materials Data on ZrH16C5N2O3F4 by Materials Project

Abstract

ZrC5N2H14(OF2)2H2O crystallizes in the orthorhombic Aea2 space group. The structure is two-dimensional and consists of eight water molecules and two ZrC5N2H14(OF2)2 sheets oriented in the (0, 1, 0) direction. In each ZrC5N2H14(OF2)2 sheet, Zr4+ is bonded to two O2- and five F1- atoms to form edge-sharing ZrO2F5 pentagonal bipyramids. There are one shorter (2.17 Å) and one longer (2.30 Å) Zr–O bond lengths. There are a spread of Zr–F bond distances ranging from 1.98–2.19 Å. There are five inequivalent C+0.80- sites. In the first C+0.80- site, C+0.80- is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.36 Å. The C–O bond length is 1.28 Å. In the second C+0.80- site, C+0.80- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the third C+0.80- site, C+0.80- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C+0.80- site, C+0.80- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the fifth C+0.80- site, C+0.80- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C+0.80- atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three C+0.80- atoms. There are fourteen 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 distorted 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 third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Zr4+ and one C+0.80- atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Zr4+ and two H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms.