Materials Data on KBaSiHO4 by Materials Project
KBaSiHO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to two equivalent H1+ and five O2- atoms. There are one shorter (2.73 Å) and one longer (2.75 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.65–3.20 Å. Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.65–2.89 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent BaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Si–O bond distances ranging from 1.64–1.73 Å. H1+ is bonded in a distorted single-bond geometry to two equivalent K1+ and two O2- atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, two equivalent Ba2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Ba2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ba2+, one Si4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ba2+, one Si4+, and one H1+ atom.