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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SiCl2O by Materials Project

SiOCl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one 67777-49-5 molecule. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two O2- and two Cl1- atoms to form corner-sharing SiCl2O2 tetrahedra. There is one shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. Both Si–Cl bond lengths are 2.03 Å. In the second Si4+ site, Si4+ is bonded to two O2- and two Cl1- atoms to form corner-sharing SiCl2O2 tetrahedra. There is one shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. Both Si–Cl bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiCl2O by Materials Project

SiOCl2 is BCT5-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hexachlorocyclotrisiloxane molecules. there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two O2- and two Cl1- atoms to form corner-sharing SiCl2O2 tetrahedra. Both Si–O bond lengths are 1.64 Å. Both Si–Cl bond lengths are 2.03 Å. In the second Si4+ site, Si4+ is bonded to two O2- and two Cl1- atoms to form corner-sharing SiCl2O2 tetrahedra. Both Si–O bond lengths are 1.64 Å. Both Si–Cl bond lengths are 2.03 Å. In the third Si4+ site, Si4+ is bonded to two O2- and two Cl1- atoms to form corner-sharing SiCl2O2 tetrahedra. Both Si–O bond lengths are 1.64 Å. Both Si–Cl bond lengths are 2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si2Cl2O3 by Materials Project

Si2O3Cl2 is beta Polonium structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three perchlorooctasilsesquioxane molecules. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three O2- and one Cl1- atom to form corner-sharing SiClO3 tetrahedra. All Si–O bond lengths are 1.63 Å. The Si–Cl bond length is 2.02 Å. In the second Si4+ site, Si4+ is bonded to three equivalent O2- and one Cl1- atom to form corner-sharing SiClO3 tetrahedra. All Si–O bond lengths are 1.63 Å. The Si–Cl bond length is 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si3(Cl4O)2 by Materials Project

Cl3SiOSiCl2OSiCl3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four octachlorotrisiloxane molecules. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two equivalent O2- and two Cl1- atoms to form corner-sharing SiCl2O2 tetrahedra. Both Si–O bond lengths are 1.63 Å. There are one shorter (2.03 Å) and one longer (2.04 Å) Si–Cl bond lengths. In the second Si4+ site, Si4+ is bonded to one O2- and three Cl1- atoms to form corner-sharing SiCl3O tetrahedra. The Si–O bond length is 1.63 Å. All Si–Cl bond lengths are 2.03 Å. O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.

36 MATERIALS SCIENCE↗