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DOE OSTI2020

Materials Data on NaW(ClO)2 by Materials Project

NaWO2Cl2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form distorted NaCl6 pentagonal pyramids that share corners with six equivalent WCl2O4 octahedra, corners with four equivalent NaCl6 pentagonal pyramids, edges with two equivalent NaCl6 pentagonal pyramids, and faces with two equivalent NaCl6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–72°. There are two shorter (2.82 Å) and four longer (2.90 Å) Na–Cl bond lengths. W5+ is bonded to four O2- and two Cl1- atoms to form distorted WCl2O4 octahedra that share corners with four equivalent WCl2O4 octahedra and corners with six equivalent NaCl6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 2–3°. There is two shorter (1.94 Å) and two longer (1.95 Å) W–O bond length. There are one shorter (2.45 Å) and one longer (2.55 Å) W–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Na1+ and one W5+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one W5+ atom.

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Materials Data on Pb(ClO)2 by Materials Project

Pb(OCl)2 crystallizes in the orthorhombic Ccce space group. The structure is one-dimensional and consists of four Pb(OCl)2 ribbons oriented in the (1, 0, 0) direction. Pb is bonded in a distorted rectangular see-saw-like geometry to four equivalent O atoms. There are two shorter (2.50 Å) and two longer (2.53 Å) Pb–O bond lengths. O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pb and one Cl atom. The O–Cl bond length is 1.70 Å. Cl is bonded in a single-bond geometry to one O atom.

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Materials Data on Co(ClO)2 by Materials Project

Co(OCl)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Co(OCl)2 ribbons oriented in the (0, 0, 1) direction. Co is bonded in a distorted linear geometry to two equivalent O and four equivalent Cl atoms. Both Co–O bond lengths are 1.63 Å. There are two shorter (2.38 Å) and two longer (2.45 Å) Co–Cl bond lengths. O is bonded in a single-bond geometry to one Co atom. Cl is bonded in an L-shaped geometry to two equivalent Co atoms.

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Materials Data on La(ClO)3 by Materials Project

La(OCl)3 crystallizes in the hexagonal P-62m space group. The structure is one-dimensional and consists of one La(OCl)3 ribbon oriented in the (0, 0, 1) direction. La is bonded in a 3-coordinate geometry to three equivalent O and six equivalent Cl atoms. All La–O bond lengths are 2.49 Å. All La–Cl bond lengths are 2.93 Å. O is bonded in a single-bond geometry to one La atom. Cl is bonded in an L-shaped geometry to two equivalent La atoms.

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Materials Data on CuH9C3N(ClO)2 by Materials Project

CuC3NH9(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CuC3NH9(OCl)2 ribbons oriented in the (1, 0, 0) direction. Cu2+ is bonded to two O2- and three Cl1- atoms to form distorted corner-sharing CuCl3O2 square pyramids. There are one shorter (1.99 Å) and one longer (2.04 Å) Cu–O bond lengths. There are a spread of Cu–Cl bond distances ranging from 2.24–2.86 Å. There are three inequivalent C+0.67- sites. In the first C+0.67- site, C+0.67- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the second C+0.67- site, C+0.67- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C+0.67- site, C+0.67- is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.32 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.27 Å. N3- is bonded in a trigonal planar geometry to three C+0.67- atoms. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C+0.67- atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cu2+ atom.

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Materials Data on CsOsC3(ClO)3 by Materials Project

CsOsC3(OCl)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to one O2- and seven Cl1- atoms. The Cs–O bond length is 3.42 Å. There are a spread of Cs–Cl bond distances ranging from 3.49–3.79 Å. Os2- is bonded in an octahedral geometry to three C+3.33+ and three Cl1- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Os–C bond length. There are a spread of Os–Cl bond distances ranging from 2.45–2.47 Å. There are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+3.33+ site, C+3.33+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+3.33+ site, C+3.33+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one C+3.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and one Os2- atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Os2- atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Os2- atom.

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Materials Data on RbNd(ClO)4 by Materials Project

RbNd(OCl)4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to four O and four equivalent Cl atoms. There are two shorter (3.26 Å) and two longer (3.48 Å) Rb–O bond lengths. There are two shorter (3.18 Å) and two longer (3.69 Å) Rb–Cl bond lengths. Nd is bonded in a 6-coordinate geometry to two equivalent O and four Cl atoms. Both Nd–O bond lengths are 2.38 Å. There are two shorter (2.70 Å) and two longer (2.97 Å) Nd–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Rb and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a distorted water-like geometry to one Rb, one Nd, and one Cl atom. The O–Cl bond length is 1.68 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted water-like geometry to one Nd and one O atom. In the second Cl site, Cl is bonded in a distorted trigonal planar geometry to two equivalent Rb and one Nd atom.

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Materials Data on Mo3H9I3(ClO)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

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Materials Data on CoN6(ClO)2 by Materials Project

CoN5Cl2NO2 is alpha Niobium phosphide structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four nitrous acid molecules and four CoN5Cl2 clusters. In each CoN5Cl2 cluster, Co2+ is bonded in a single-bond geometry to three N+0.67+ atoms. There is one shorter (1.59 Å) and two longer (1.95 Å) Co–N bond length. There are three inequivalent N+0.67+ sites. In the first N+0.67+ site, N+0.67+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.51 Å. In the second N+0.67+ site, N+0.67+ is bonded in a 2-coordinate geometry to one Co2+ and one Cl1- atom. The N–Cl bond length is 1.53 Å. In the third N+0.67+ site, N+0.67+ is bonded in a single-bond geometry to one Co2+ atom. Cl1- is bonded in a bent 120 degrees geometry to two N+0.67+ atoms.

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Materials Data on ZnC2N6(ClO)2 by Materials Project

ZnC2N6(OCl)2 is alpha structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ZnC2N6(OCl)2 clusters. Zn2+ is bonded in a distorted square co-planar geometry to two equivalent N+0.67-, two equivalent O2-, and two equivalent Cl1- atoms. Both Zn–N bond lengths are 2.88 Å. Both Zn–O bond lengths are 2.43 Å. Both Zn–Cl bond lengths are 2.16 Å. C4+ is bonded in a linear geometry to one N+0.67- and one O2- atom. The C–N bond length is 1.22 Å. The C–O bond length is 1.20 Å. There are three inequivalent N+0.67- sites. In the first N+0.67- site, N+0.67- is bonded in a single-bond geometry to one N+0.67- atom. The N–N bond length is 1.11 Å. In the second N+0.67- site, N+0.67- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one N+0.67- atom. In the third N+0.67- site, N+0.67- is bonded in a single-bond geometry to one C4+ atom. O2- is bonded in a 2-coordinate geometry to one Zn2+ and one C4+ atom. Cl1- is bonded in a single-bond geometry to one Zn2+ atom.

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Materials Data on Sr(ClO)2 by Materials Project

Sr(OCl)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to two equivalent O and six equivalent Cl atoms. Both Sr–O bond lengths are 3.08 Å. There are a spread of Sr–Cl bond distances ranging from 2.95–3.07 Å. O is bonded in a water-like geometry to one Sr and one O atom. The O–O bond length is 1.24 Å. Cl is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sr atoms.

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Materials Data on TiSi7H42C14(ClO)2 by Materials Project

TiSi2(OCl)2(Si(CH3)3)4Si(CH3)2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two dimethylsilane molecules, eight trimethylsilyl radical molecules, and two TiSi2(OCl)2 clusters. In each TiSi2(OCl)2 cluster, Ti2+ is bonded in a tetrahedral geometry to two O2- and two Cl1- atoms. Both Ti–O bond lengths are 1.77 Å. There are one shorter (2.25 Å) and one longer (2.26 Å) Ti–Cl bond lengths. There are two inequivalent Si+2.86+ sites. In the first Si+2.86+ site, Si+2.86+ is bonded in a single-bond geometry to one O2- atom. The Si–O bond length is 1.72 Å. In the second Si+2.86+ site, Si+2.86+ is bonded in a single-bond geometry to one O2- atom. The Si–O bond length is 1.72 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti2+ and one Si+2.86+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti2+ and one Si+2.86+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti2+ atom.

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Materials Data on Sn(ClO)2 by Materials Project

SnCl2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and one SnCl2 sheet oriented in the (1, 0, 0) direction. In the SnCl2 sheet, Sn is bonded in a distorted rectangular see-saw-like geometry to four Cl atoms. There are a spread of Sn–Cl bond distances ranging from 2.61–3.02 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two equivalent Sn atoms. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent Sn atoms.

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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 FeH4(ClO)2 by Materials Project

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Materials Data on Tc(ClO)6 by Materials Project

TcCl6(O2)3 is alpha Pu-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hexachlorotechnetium molecule and three hydrogen peroxide molecules.

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Materials Data on Ba3(ClO)2 by Materials Project

Ba3(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form distorted corner-sharing BaCl4O2 octahedra. The corner-sharing octahedral tilt angles are 60°. Both Ba–O bond lengths are 2.57 Å. There are two shorter (3.20 Å) and two longer (3.23 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to three equivalent O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.55–2.62 Å. There are one shorter (3.24 Å) and one longer (3.56 Å) Ba–Cl bond lengths. O2- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing OBa4 tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.

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Materials Data on CoH15N6(ClO)2 by Materials Project

CoH15(N3O)2Cl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and two CoH15(N3O)2 clusters. In each CoH15(N3O)2 cluster, Co3+ is bonded in an octahedral geometry to six N2- atoms. There are a spread of Co–N bond distances ranging from 1.95–2.11 Å. There are six inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.04 Å. In the third N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.04 Å. In the fourth N2- site, N2- is bonded in a trigonal planar geometry to one Co3+ and two O2- atoms. Both N–O bond lengths are 1.24 Å. In the fifth N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.04 Å. In the sixth N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.04 Å. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. 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. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifteenth 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 single-bond geometry to one N2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N2- atom.

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