Materials Data on Si4CO13 by Materials Project
Si4CO13 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Si4CO13 sheet oriented in the (2, 0, -1) direction. there are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form distorted corner-sharing SiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.53–2.30 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. C is bonded in a linear geometry to two equivalent O atoms. Both C–O bond lengths are 1.18 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Si and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the third O site, O is bonded in a water-like geometry to two O atoms. There is one shorter (1.20 Å) and one longer (1.83 Å) O–O bond length. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Si atoms. In the fifth O site, O is bonded in a single-bond geometry to one Si and one O atom. In the sixth O site, O is bonded in a single-bond geometry to one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms.