Materials Data on CuSiH8(O2F3)2 by Materials Project
CuSiH8(O2F3)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CuSiH8(O2F3)2 sheets oriented in the (0, 1, 0) direction. Cu2+ is bonded to four O2- and two equivalent F1- atoms to form CuO4F2 octahedra that share corners with two equivalent SiF6 octahedra. The corner-sharing octahedral tilt angles are 55°. There is two shorter (1.97 Å) and two longer (2.00 Å) Cu–O bond length. Both Cu–F bond lengths are 2.44 Å. Si4+ is bonded to six F1- atoms to form SiF6 octahedra that share corners with two equivalent CuO4F2 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–F bond distances ranging from 1.71–1.73 Å. There are four 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 0.98 Å. In the second 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 third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.58 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Si4+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Cu2+ and one Si4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Si4+ and one H1+ atom.