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DOE OSTI2020

Materials Data on CuPb3(ClO2)2 by Materials Project

CuPb3(O2Cl)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.86 Å. There are three inequivalent Pb+2.67+ sites. In the first Pb+2.67+ site, Pb+2.67+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. There are two shorter (2.31 Å) and two longer (2.33 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.33–3.42 Å. In the second Pb+2.67+ site, Pb+2.67+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are two shorter (2.34 Å) and one longer (2.37 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.08–3.41 Å. In the third Pb+2.67+ site, Pb+2.67+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are one shorter (2.39 Å) and two longer (2.41 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.24–3.35 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb+2.67+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+, one Pb+2.67+, and one Cl1- atom. The O–Cl bond length is 3.55 Å. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+, one Pb+2.67+, and one Cl1- atom. The O–Cl bond length is 3.51 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 8-coordinate geometry to seven Pb+2.67+ and one O2- atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pb+2.67+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HS2N(ClO2)2 by Materials Project

NH(SO2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules and eight SO2Cl clusters. In each SO2Cl cluster, S2+ is bonded in a distorted trigonal non-coplanar geometry to two O2- and one Cl1- atom. Both S–O bond lengths are 1.43 Å. The S–Cl bond length is 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. Cl1- is bonded in a single-bond geometry to one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(ClO2)2 by Materials Project

NiO4NiCl4NiO4ClO2ClO2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one 67952-07-2 molecule, one oxygen molecule, one NiCl4 cluster, one NiO4 cluster, and one NiO4Cl cluster. In the NiCl4 cluster, Ni is bonded in a tetrahedral geometry to four Cl atoms. There are three shorter (2.16 Å) and one longer (2.19 Å) Ni–Cl bond lengths. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Ni atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Ni atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Ni atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Ni atom. In the NiO4 cluster, Ni is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.60 Å) and one longer (1.95 Å) Ni–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ni and one O atom. The O–O bond length is 1.25 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom. In the fourth O site, O is bonded in a single-bond geometry to one Ni atom. In the NiO4Cl cluster, Ni is bonded in a T-shaped geometry to three O atoms. There are a spread of Ni–O bond distances ranging from 1.76–2.04 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Ni and one O atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ni 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr(ClO2)3 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr(ClO2)2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TePb3(ClO2)2 by Materials Project

Pb3Te(O2Cl)2 is Hazelwoodite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Pb–O bond lengths are 2.54 Å. There are two shorter (3.31 Å) and two longer (3.38 Å) Pb–Cl bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Pb–O bond lengths are 2.48 Å. There are two shorter (3.31 Å) and two longer (3.38 Å) Pb–Cl bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Pb–O bond lengths are 2.43 Å. There are two shorter (3.36 Å) and two longer (3.41 Å) Pb–Cl bond lengths. Te4+ is bonded in a distorted trigonal pyramidal geometry to four equivalent O2- atoms. All Te–O bond lengths are 2.03 Å. O2- is bonded to three Pb2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OTePb3 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted hexagonal planar geometry to six Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted hexagonal planar geometry to six Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH8(ClO2)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3W(ClO2)3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCrH18N6(ClO2)4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaBi3(ClO2)2 by Materials Project

NaBi3(O2Cl)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Na–O bond lengths are 2.38 Å. There are two shorter (3.33 Å) and two longer (3.36 Å) Na–Cl bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Bi–O bond lengths are 2.25 Å. There are two shorter (3.38 Å) and two longer (3.41 Å) Bi–Cl bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Bi–O bond lengths are 2.27 Å. There are two shorter (3.38 Å) and two longer (3.42 Å) Bi–Cl bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Bi–O bond lengths are 2.27 Å. There are two shorter (3.38 Å) and two longer (3.41 Å) Bi–Cl bond lengths. O2- is bonded to one Na1+ and three Bi3+ atoms to form a mixture of edge and corner-sharing ONaBi3 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted body-centered cubic geometry to two equivalent Na1+ and six Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a body-centered cubic geometry to two equivalent Na1+ and six Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeAs2Pb4(ClO2)4 by Materials Project

FePb4As2(O2Cl)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Fe2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.83 Å) and two longer (1.91 Å) Fe–O bond length. Both Fe–Cl bond lengths are 2.65 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.49–2.64 Å. There are a spread of Pb–Cl bond distances ranging from 3.01–3.32 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.54 Å. As5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.82 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one As5+ atom. In the second O2- site, O2- is bonded to three Pb2+ and one As5+ atom to form distorted edge-sharing OAsPb3 tetrahedra. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and one Pb2+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Fe2+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(ClO2)2 by Materials Project

Li(O2Cl)2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4_2/mmc space group. The structure is zero-dimensional and consists of two Li(O2Cl)2 clusters. Li is bonded in a distorted square co-planar geometry to four equivalent O atoms. All Li–O bond lengths are 2.08 Å. O is bonded in an L-shaped geometry to one Li and one Cl atom. The O–Cl bond length is 1.54 Å. Cl is bonded in a water-like geometry to two equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCrH18N6(ClO2)4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBi3(ClO2)2 by Materials Project

LiBi3O4Cl2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.06 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Bi–O bond lengths are 2.25 Å. There are two shorter (3.39 Å) and two longer (3.46 Å) Bi–Cl bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Bi–O bond lengths are 2.26 Å. There are two shorter (3.28 Å) and two longer (3.35 Å) Bi–Cl bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Bi–O bond lengths are 2.28 Å. There are two shorter (3.26 Å) and two longer (3.32 Å) Bi–Cl bond lengths. O2- is bonded to one Li1+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing OLiBi3 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH8C2N4(ClO2)2 by Materials Project

CoC2N4H8(O2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CoC2N4H8(O2Cl)2 clusters. Co2+ is bonded in an octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.08 Å) and two longer (2.10 Å) Co–O bond lengths. Both Co–Cl bond lengths are 2.42 Å. C4+ is bonded in a trigonal planar geometry to two N2- and one O2- atom. There is one shorter (1.32 Å) and one longer (1.34 Å) C–N bond length. The C–O bond length is 1.30 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N2- site, N2- is bonded in a single-bond geometry to one C4+ atom. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one C4+ atom. Cl1- is bonded in a single-bond geometry to one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(ClO2)3 by Materials Project

Al(O2Cl)3 crystallizes in the trigonal R-3c space group. The structure is one-dimensional and consists of three Al(O2Cl)3 ribbons oriented in the (0, 0, 1) direction. Al is bonded in an octahedral geometry to six equivalent O atoms. All Al–O bond lengths are 1.92 Å. O is bonded in a bent 120 degrees geometry to one Al and one Cl atom. The O–Cl bond length is 1.60 Å. Cl is bonded in a bent 120 degrees geometry to two equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(ClO2)2 by Materials Project

FeCl2(O)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe is bonded in a distorted square co-planar geometry to four O and two equivalent Cl atoms. There are two shorter (2.03 Å) and two longer (2.09 Å) Fe–O bond lengths. Both Fe–Cl bond lengths are 2.88 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Fe and one Cl atom. The O–Cl bond length is 1.58 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one Cl atom. The O–Cl bond length is 1.58 Å. Cl is bonded in a distorted trigonal non-coplanar geometry to one Fe and two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3TeH6(ClO2)3 by Materials Project

Rb3H6Te(O2Cl)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to two equivalent O2- and three equivalent Cl1- atoms. Both Rb–O bond lengths are 3.04 Å. There are two shorter (3.25 Å) and one longer (3.28 Å) Rb–Cl bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Te6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Te–O bond lengths are 1.96 Å. O2- is bonded in a 1-coordinate geometry to one Rb1+, one H1+, and one Te6+ atom. Cl1- is bonded in a distorted T-shaped geometry to three equivalent Rb1+ atoms.

36 MATERIALS SCIENCE↗