Materials Data on CsSrSiHO4 by Materials Project
CsSrSiHO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to two equivalent H1+ and eight O2- atoms. There are one shorter (2.80 Å) and one longer (2.85 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 2.88–3.39 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent SrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.49–2.88 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 33–52°. There are a spread of Si–O bond distances ranging from 1.64–1.74 Å. H1+ is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one O2- atom. The H–O bond length is 1.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, two equivalent Sr2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent Sr2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Sr2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Sr2+, one Si4+, and one H1+ atom.