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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Cr(O2Cl)3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two Cr(O2Cl)3 ribbons oriented in the (1, 0, 1) direction. Cr is bonded in a distorted octahedral geometry to four O and two equivalent Cl atoms. There is two shorter (1.71 Å) and two longer (1.95 Å) Cr–O bond length. Both Cr–Cl bond lengths are 2.48 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cr atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one Cl atom. The O–Cl bond length is 1.72 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.55 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a linear geometry to two equivalent O atoms. In the second Cl site, Cl is bonded in a water-like geometry to one Cr and one O atom.
Cr(O2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Cr(O2Cl)2 ribbons oriented in the (1, 0, 0) direction. Cr is bonded in a distorted octahedral geometry to four O and two equivalent Cl atoms. There is two shorter (1.67 Å) and two longer (1.90 Å) Cr–O bond length. Both Cr–Cl bond lengths are 2.48 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cr and one Cl atom. The O–Cl bond length is 1.66 Å. In the second O site, O is bonded in a single-bond geometry to one Cr atom. Cl is bonded in a water-like geometry to one Cr and one O atom.
CrO2Cl2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two CrO2Cl2 clusters. Cr6+ is bonded in a tetrahedral geometry to two O2- and two Cl1- atoms. Both Cr–O bond lengths are 1.59 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) Cr–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr6+ atom.