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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
PbOBi2O3(BiOCl)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BiOCl sheets oriented in the (0, 0, 1) direction and two PbOBi2O3 sheets oriented in the (0, 0, 1) direction. In each BiOCl sheet, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.34 Å. All Bi–Cl bond lengths are 3.16 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In each PbOBi2O3 sheet, Pb2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pb–O bond lengths are 2.63 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.22 Å. O2- is bonded to two equivalent Pb2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi2Pb2 tetrahedra.
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
Cu3Zn(O3Cl)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Cu3Zn(O3Cl)2 sheet oriented in the (0, 0, 1) direction. Cu is bonded in a distorted square co-planar geometry to four equivalent O and two equivalent Cl atoms. All Cu–O bond lengths are 1.86 Å. Both Cu–Cl bond lengths are 2.69 Å. Zn is bonded in a 6-coordinate geometry to six equivalent O atoms. All Zn–O bond lengths are 2.11 Å. O is bonded in a trigonal non-coplanar geometry to two equivalent Cu and one Zn atom. Cl is bonded in a 3-coordinate geometry to three equivalent Cu atoms.
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
Ni(O2Cl)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two oxygen molecules and two Ni(O2Cl)2 clusters. In each Ni(O2Cl)2 cluster, Ni is bonded in a distorted octahedral geometry to four O and two equivalent Cl atoms. All Ni–O bond lengths are 1.82 Å. Both Ni–Cl bond lengths are 2.18 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. Cl is bonded in a single-bond geometry to one Ni atom.
PdPb2Te2(O3Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pd2+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Pd–O bond lengths are 2.03 Å. Both Pd–Cl bond lengths are 2.32 Å. Pb2+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.79 Å. There are one shorter (3.31 Å) and one longer (3.38 Å) Pb–Cl bond lengths. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pb2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Pd2+, one Pb2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and one Te4+ atom. Cl1- is bonded in a distorted single-bond geometry to one Pd2+ and two equivalent Pb2+ atoms.
Cu3Yb2(TeO3)4Cl4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Cu3Yb2(TeO3)4Cl4 sheet oriented in the (0, 0, 1) direction. Yb3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.91 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two Cl1- atoms. Both Cu–O bond lengths are 1.87 Å. There are one shorter (2.19 Å) and one longer (2.21 Å) Cu–Cl bond lengths. In the second Cu2+ site, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.20 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.70 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, two Cu2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Cu2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Yb3+, one Cu2+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Cu2+, and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom.
PbCu2(TeO3)2Cl2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.00 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There is two shorter (1.95 Å) and one longer (2.01 Å) Cu–O bond length. There are a spread of Cu–Cl bond distances ranging from 2.32–2.95 Å. Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.49–2.88 Å. There are one shorter (3.00 Å) and one longer (3.01 Å) Pb–Cl bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.92 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are three shorter (1.94 Å) and one longer (2.36 Å) Te–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, two equivalent Pb2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, two equivalent Pb2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb2+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb2+, and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cu2+ and two equivalent Pb2+ atoms.
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
Ni(O3Cl)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Ni(O3Cl)2 ribbons oriented in the (0, 1, 0) direction. Ni is bonded in a distorted octahedral geometry to four equivalent O and two equivalent Cl atoms. All Ni–O bond lengths are 2.09 Å. Both Ni–Cl bond lengths are 2.50 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.34 Å. In the second O site, O is bonded in a water-like geometry to one Ni and one O atom. Cl is bonded in a distorted single-bond geometry to one Ni atom.
TiS5O6(CH3)10Cl2 is beta Plutonium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, twenty methane molecules, and two TiS5O6 clusters. In each TiS5O6 cluster, Ti4+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.67–2.29 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.54 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.56 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.56 Å. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one S2- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one S2- atom.
PdPb2Se2(O3Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pd4+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Pd–O bond lengths are 2.03 Å. Both Pd–Cl bond lengths are 2.32 Å. Pb3+ is bonded in a 5-coordinate geometry to five O2- and three equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.43–2.70 Å. There are a spread of Pb–Cl bond distances ranging from 3.25–3.41 Å. Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pb3+ and one Se2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Pd4+, one Pb3+, and one Se2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb3+ and one Se2+ atom. Cl1- is bonded in a distorted single-bond geometry to one Pd4+ and three equivalent Pb3+ atoms.
Mg(O3Cl)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Mg(O3Cl)2 ribbons oriented in the (0, 0, 1) direction. Mg is bonded in an octahedral geometry to six O atoms. There are two shorter (2.02 Å) and four longer (2.16 Å) Mg–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Mg and one O atom. The O–O bond length is 1.28 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.62 Å. Cl is bonded in a single-bond geometry to one O atom.
CrC6(N2O)6(ClO)3 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of eighteen hypochlorous acid molecules and six CrC6(N2O)6 clusters. In each CrC6(N2O)6 cluster, Cr3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Cr–O bond lengths are 2.03 Å. C4+ is bonded in a 1-coordinate geometry to two N+0.50- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.25 Å. There are two inequivalent N+0.50- sites. In the first N+0.50- site, N+0.50- is bonded in a distorted single-bond geometry to one C4+ atom. In the second N+0.50- site, N+0.50- is bonded in a distorted single-bond geometry to one C4+ atom. O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one C4+ atom.
Sr(O3Cl)2 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two Sr(O3Cl)2 ribbons oriented in the (0, 0, 1) direction. Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.57 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one O and one Cl atom. The O–O bond length is 1.34 Å. The O–Cl bond length is 1.81 Å. In the second O site, O is bonded in a 3-coordinate geometry to one Sr and two equivalent O atoms. Both O–O bond lengths are 1.80 Å. In the third O site, O is bonded in a distorted T-shaped geometry to two equivalent Sr and one O atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Sr and two equivalent O atoms. Cl is bonded in a single-bond geometry to one O atom.
SrCu2Se2(O3Cl)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.89 Å. There are one shorter (2.91 Å) and one longer (2.96 Å) Sr–Cl bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.96–2.01 Å. The Cu–Cl bond length is 2.78 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.00 Å. There are a spread of Cu–Cl bond distances ranging from 2.33–3.07 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the second Se4+ site, Se4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.75–1.78 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Cu2+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Cu2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Cu2+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Cu2+, and one Se4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a T-shaped geometry to two equivalent Sr2+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cu2+ atoms.
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