Materials Data on Sr3TiSi4H2O13 by Materials Project

Abstract

Sr3TiSi4H2O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Sr–H bond length is 2.77 Å. There are a spread of Sr–O bond distances ranging from 2.50–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (2.73 Å) and one longer (2.76 Å) Sr–H bond lengths. There are a spread of Sr–O bond distances ranging from 2.58–2.74 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Sr–H bond length is 2.83 Å. There are two shorter (2.42 Å) and four longer (2.65 Å) Sr–O bond lengths. Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ti–O bond distances ranging from 1.95–2.04 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 a cornercorner with one TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted bent 120 degrees geometry to two Sr2+ atoms. In the second H1+ site, H1+ is bonded in an L-shaped geometry to two Sr2+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Sr2+ and two equivalent Ti2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Ti2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Ti2+, and one Si4+ atom.