Materials Data on Cs4CuSi2O7 by Materials Project
Cs4CuSi2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.92–3.39 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.15 Å) and one longer (2.84 Å) Cs–O bond lengths. Cu2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.42 Å. Si4+ is bonded in a distorted bent 120 degrees geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.54–2.31 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+, one Si4+, and one O2- atom. The O–O bond length is 2.09 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Cs1+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted octahedral geometry to two equivalent Cs1+, two equivalent Si4+, and two equivalent O2- atoms.