DOI: 10.17188/1662450
title: Materials Data on CsTi2SiH3O8 by Materials Project

description: CsTi2SiH3O8 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to two equivalent Cs1+, four H1+, and six O2- atoms. There are one shorter (3.18 Å) and one longer (3.23 Å) Cs–Cs bond lengths. There are two shorter (3.26 Å) and two longer (3.46 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.13–3.22 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to four H1+ and four O2- atoms. There are two shorter (3.04 Å) and two longer (3.12 Å) Cs–H bond lengths. There are two shorter (3.09 Å) and two longer (3.11 Å) Cs–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ti–O bond distances ranging from 1.87–2.16 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.87–1.98 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There is two shorter (1.63 Å) and two longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and 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 two equivalent Cs1+ and 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 two equivalent Cs1+ and one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Cs1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ti4+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti4+ atoms.