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DOE OSTI2020

Materials Data on Ba(ClO)2 by Materials Project

(BaO2Cl)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one BaO2Cl framework. In the BaO2Cl framework, Ba is bonded in a 4-coordinate geometry to four O and three equivalent Cl atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.81 Å. There are a spread of Ba–Cl bond distances ranging from 3.24–3.33 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 2.41 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba atoms. Cl is bonded to three equivalent Ba and one O atom to form a mixture of distorted corner and edge-sharing ClBa3O trigonal pyramids.

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Materials Data on Ni(ClO)2 by Materials Project

NiCl2O2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules and two NiCl2 ribbons oriented in the (0, 1, 0) direction. In each NiCl2 ribbon, Ni is bonded in a square co-planar geometry to four Cl atoms. All Ni–Cl bond lengths are 2.33 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two equivalent Ni atoms. In the second Cl site, Cl is bonded in an L-shaped geometry to two equivalent Ni atoms.

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Materials Data on CoH5CN(ClO)2 by Materials Project

CoCH(OCl)2NH4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four ammonium molecules and two CoCH(OCl)2 ribbons oriented in the (0, 0, 1) direction. In each CoCH(OCl)2 ribbon, Co2+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form edge-sharing CoCl4O2 octahedra. Both Co–O bond lengths are 2.12 Å. There are two shorter (2.45 Å) and two longer (2.47 Å) Co–Cl bond lengths. C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one C2+ atom. O2- is bonded in a 2-coordinate geometry to one Co2+ and one C2+ atom. Cl1- is bonded in an L-shaped geometry to two equivalent Co2+ atoms.

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Materials Data on PtN2(ClO)2 by Materials Project

PtCl2(NO)2 crystallizes in the tetragonal P4_2/nmc space group. The structure is zero-dimensional and consists of four 1,3,2,4-dioxadiazetidine molecules and four platinum(ii) chloride molecules.

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Materials Data on H9Au(ClO)4 by Materials Project

AuCl4(H2O)2H5O2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one molecular hydrogen;dihydrate molecule, two water molecules, and one AuCl4 cluster. In the AuCl4 cluster, Au3+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are one shorter (2.31 Å) and three longer (2.32 Å) Au–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom.

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Materials Data on PtN2(ClO)2 by Materials Project

PtN2(OCl)2 crystallizes in the tetragonal P4_2/nmc space group. The structure is one-dimensional and consists of four PtN2(OCl)2 ribbons oriented in the (1, 0, 0) direction. Pt4+ is bonded in a distorted trigonal pyramidal geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Pt–O bond lengths are 2.01 Å. Both Pt–Cl bond lengths are 2.30 Å. N1+ is bonded in an L-shaped geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.54 Å. O2- is bonded in a distorted trigonal planar geometry to one Pt4+ and two equivalent N1+ atoms. Cl1- is bonded in a single-bond geometry to one Pt4+ atom.

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Materials Data on CuPb2(ClO)2 by Materials Project

CuPb2(OCl)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Cl1- atoms. All Cu–O bond lengths are 2.01 Å. Both Cu–Cl bond lengths are 2.94 Å. Pb2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Pb–O bond lengths are 2.66 Å. There are four shorter (3.08 Å) and one longer (3.46 Å) Pb–Cl bond lengths. O2- is bonded in a distorted linear geometry to two equivalent Cu2+ and four equivalent Pb2+ atoms. Cl1- is bonded in a 6-coordinate geometry to one Cu2+ and five equivalent Pb2+ atoms.

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Materials Data on MgTe(ClO)6 by Materials Project

MgTe(OCl)6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one MgTe(OCl)6 ribbon oriented in the (0, 1, 0) direction. Mg is bonded in a distorted square co-planar geometry to four O and two equivalent Cl atoms. There are two shorter (2.02 Å) and two longer (2.09 Å) Mg–O bond lengths. Both Mg–Cl bond lengths are 2.83 Å. Te is bonded in a distorted octahedral geometry to four O and two equivalent Cl atoms. There are two shorter (1.88 Å) and two longer (2.14 Å) Te–O bond lengths. Both Te–Cl bond lengths are 2.45 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one Te atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Te and one Cl atom. The O–Cl bond length is 1.64 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.58 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a single-bond geometry to one O atom. In the third Cl site, Cl is bonded in a distorted L-shaped geometry to one Mg and one Te atom.

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Materials Data on FeSb(ClO)8 by Materials Project

FeCl2(O)4Sb(OCl3)2O2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one hydrogen peroxide molecule; one FeCl2(O)4 cluster; and one Sb(OCl3)2 ribbon oriented in the (1, 0, 0) direction. In the FeCl2(O)4 cluster, Fe is bonded in a 6-coordinate geometry to four O and two Cl atoms. There are a spread of Fe–O bond distances ranging from 1.83–2.14 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Fe–Cl bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. The O–O bond length is 1.28 Å. In the third O site, O is bonded in a single-bond geometry to one Fe atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Fe atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Fe atom. In the Sb(OCl3)2 ribbon, Sb is bonded in an octahedral geometry to six Cl atoms. There are a spread of Sb–Cl bond distances ranging from 2.36–2.51 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one O and two Cl atoms. The O–O bond length is 2.01 Å. There are one shorter (2.41 Å) and one longer (2.50 Å) O–Cl bond lengths. In the second O site, O is bonded in a distorted L-shaped geometry to one O and one Cl atom. The O–Cl bond length is 2.45 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sb and one O atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Sb and one O atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the sixth Cl site, Cl is bonded in a distorted single-bond geometry to one Sb and one O atom.

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Materials Data on Mn(ClO)2 by Materials Project

Mn(OCl)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Mn(OCl)2 ribbons oriented in the (0, 0, 1) direction. Mn is bonded to two equivalent O and four equivalent Cl atoms to form distorted edge-sharing MnCl4O2 octahedra. Both Mn–O bond lengths are 1.75 Å. There are two shorter (2.42 Å) and two longer (2.58 Å) Mn–Cl bond lengths. O is bonded in a single-bond geometry to one Mn atom. Cl is bonded in an L-shaped geometry to two equivalent Mn atoms.

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Materials Data on LiZn(ClO)3 by Materials Project

LiZn(OCl)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to two O and two Cl atoms. There are one shorter (2.00 Å) and one longer (2.04 Å) Li–O bond lengths. There are one shorter (2.39 Å) and one longer (2.65 Å) Li–Cl bond lengths. In the second Li site, Li is bonded in a distorted rectangular see-saw-like geometry to two O and two Cl atoms. There are one shorter (2.02 Å) and one longer (2.05 Å) Li–O bond lengths. There are one shorter (2.46 Å) and one longer (2.54 Å) Li–Cl bond lengths. In the third Li site, Li is bonded in a 4-coordinate geometry to three O and one Cl atom. There are a spread of Li–O bond distances ranging from 1.90–2.23 Å. The Li–Cl bond length is 2.52 Å. In the fourth Li site, Li is bonded in a 4-coordinate geometry to two O and two Cl atoms. There is one shorter (1.90 Å) and one longer (1.99 Å) Li–O bond length. There are one shorter (2.45 Å) and one longer (2.71 Å) Li–Cl bond lengths. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four Cl atoms to form corner-sharing ZnCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.25–2.37 Å. In the second Zn site, Zn is bonded to four Cl atoms to form corner-sharing ZnCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.25–2.35 Å. In the third Zn site, Zn is bonded to four Cl atoms to form distorted corner-sharing ZnCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.23–2.41 Å. In the fourth Zn site, Zn is bonded to four Cl atoms to form corner-sharing ZnCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.18–2.48 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.27 Å) and one longer (1.37 Å) O–O bond length. In the second O site, O is bonded in a distorted trigonal planar geometry to two Li and one O atom. The O–O bond length is 1.39 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Li and one O atom. The O–O bond length is 1.38 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one O and one Cl atom. The O–Cl bond length is 2.42 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one O and one Cl atom. The O–O bond length is 1.27 Å. The O–Cl bond length is 2.34 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one O atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.27 Å. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Li and one Cl atom. The O–Cl bond length is 1.66 Å. In the tenth O site, O is bonded in a distorted single-bond geometry to one O atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Li and one O atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There are twelve inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 120 degrees geometry to two Zn atoms. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two Zn atoms. In the third Cl site, Cl is bonded in a bent 120 degrees geometry to two Zn atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to one Li and two Zn atoms. In the fifth Cl site, Cl is bonded in an L-shaped geometry to one Li and one Zn atom. In the sixth Cl site, Cl is bonded in a distorted L-shaped geometry to one Zn and one O atom. In the seventh Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two Li and one Zn atom. In the eighth Cl site, Cl is bonded in a single-bond geometry to one Zn and one O atom. In the ninth Cl site, Cl is bonded in a distorted L-shaped geometry to one Zn and one O atom. In the tenth Cl site, Cl is bonded in a single-bond geometry to one Zn atom. In the eleventh Cl site, Cl is bonded in a distorted trigonal pyramidal geometry to three Li and one Zn atom. In the twelfth Cl site, Cl is bonded in a single-bond geometry to one Zn atom.

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Materials Data on NiH5CN(ClO)2 by Materials Project

NiCH(OCl)2NH4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four ammonium molecules and two NiCH(OCl)2 ribbons oriented in the (0, 0, 1) direction. In each NiCH(OCl)2 ribbon, Ni2+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form edge-sharing NiCl4O2 octahedra. Both Ni–O bond lengths are 2.07 Å. All Ni–Cl bond lengths are 2.44 Å. C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one C2+ atom. O2- is bonded in a 2-coordinate geometry to one Ni2+ and one C2+ atom. Cl1- is bonded in an L-shaped geometry to two equivalent Ni2+ atoms.

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Materials Data on FeSb(ClO)8 by Materials Project

FeCl2(O)4SbCl6(O2)2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one dichloroiron;tetrahydrate molecule, four water molecules, and one SbCl6 cluster. In the SbCl6 cluster, Sb is bonded in an octahedral geometry to six Cl atoms. There are two shorter (2.36 Å) and four longer (2.44 Å) Sb–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sb atom.

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Materials Data on NiSn(ClO)6 by Materials Project

NiO6SnCl6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three NiO6 clusters and three SnCl6 clusters. In each NiO6 cluster, Ni is bonded in an octahedral geometry to six equivalent O atoms. All Ni–O bond lengths are 1.95 Å. O is bonded in a single-bond geometry to one Ni atom. In each SnCl6 cluster, Sn is bonded in an octahedral geometry to six equivalent Cl atoms. All Sn–Cl bond lengths are 2.47 Å. Cl is bonded in a single-bond geometry to one Sn atom.

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Materials Data on CoN6(ClO)2 by Materials Project

CoNCl2(N2)2NO2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four hydroxylamine, n-hydroxy- molecules; eight nitrogen molecules; and four CoNCl2 clusters. In each CoNCl2 cluster, Co2+ is bonded in a trigonal planar geometry to one N+0.67+ and two equivalent Cl1- atoms. The Co–N bond length is 1.77 Å. Both Co–Cl bond lengths are 2.10 Å. N+0.67+ is bonded in a distorted single-bond geometry to one Co2+ atom. Cl1- is bonded in a single-bond geometry to one Co2+ atom.

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Materials Data on MnP2H36C12N6(ClO)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

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Materials Data on Sr(ClO)2 by Materials Project

Sr(OCl)2 crystallizes in the orthorhombic Ccce space group. The structure is two-dimensional and consists of two Sr(OCl)2 sheets oriented in the (0, 1, 0) direction. Sr is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.80 Å. O is bonded in a 5-coordinate geometry to four equivalent Sr and one Cl atom. The O–Cl bond length is 1.71 Å. Cl is bonded in a single-bond geometry to one O atom.

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Materials Data on TeC4S4N8(ClO)2 by Materials Project

C4TeS2(N4Cl)2(SO)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four sulfur monoxide molecules and two C4TeS2(N4Cl)2 clusters. In each C4TeS2(N4Cl)2 cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 3-coordinate geometry to two N1- atoms. There is one shorter (1.31 Å) and one longer (1.32 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a bent 120 degrees geometry to one C4+ and one Te6+ atom. The N–Te bond length is 2.05 Å. In the second N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ and one Cl1- atom. The N–Cl bond length is 1.70 Å. In the third N1- site, N1- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.59 Å. In the fourth N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. Te6+ is bonded in a distorted square co-planar geometry to two equivalent N1- and two equivalent S2- atoms. Both Te–S bond lengths are 2.68 Å. S2- is bonded in a distorted single-bond geometry to one N1- and one Te6+ atom. Cl1- is bonded in a distorted single-bond geometry to one N1- atom.

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