Materials Data on Cs2Cu2Si8O19 by Materials Project

Abstract

Cs2Cu2Si8O19 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.41 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.72 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.00 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Cu2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Cu2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.