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DOE OSTI2020

Materials Data on CsNd(ClO)4 by Materials Project

CsNd(OCl)4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to four O and four equivalent Cl atoms. There are two shorter (3.41 Å) and two longer (3.81 Å) Cs–O bond lengths. There are two shorter (3.35 Å) and two longer (3.71 Å) Cs–Cl bond lengths. Nd is bonded in a distorted octahedral geometry to two equivalent O and four Cl atoms. Both Nd–O bond lengths are 2.36 Å. There are two shorter (2.71 Å) and two longer (2.95 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 Cs, one Nd, and one Cl atom. The O–Cl bond length is 1.67 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Cs and one O atom. The O–O bond length is 1.23 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 120 degrees 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 Cs and one Nd atom.

36 MATERIALS SCIENCE↗
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Materials Data on H13RuN5(ClO)2 by Materials Project

RuN5H13O2Cl2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules and four RuN5H13O2 clusters. In each RuN5H13O2 cluster, Ru2+ is bonded in an octahedral geometry to five N+1.80- and one O2- atom. There are a spread of Ru–N bond distances ranging from 1.75–2.14 Å. The Ru–O bond length is 1.98 Å. There are three inequivalent N+1.80- sites. In the first N+1.80- site, N+1.80- is bonded in a linear geometry to one Ru2+ and one O2- atom. The N–O bond length is 1.17 Å. In the second N+1.80- site, N+1.80- is bonded in a distorted trigonal non-coplanar geometry to one Ru2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N+1.80- site, N+1.80- is bonded in a distorted trigonal non-coplanar geometry to one Ru2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are seven 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 N+1.80- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.80- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.80- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.80- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.80- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.80- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+1.80- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ru2+ and one H1+ atom.

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Materials Data on I(ClO)4 by Materials Project

(O2)2ICl4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four oxygen molecules and two ICl4 clusters. In each ICl4 cluster, I is bonded in a square co-planar geometry to four Cl atoms. There are two shorter (2.48 Å) and two longer (2.50 Å) I–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one I atom. In the second Cl site, Cl is bonded in a single-bond geometry to one I atom.

36 MATERIALS SCIENCE↗
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Materials Data on Na2Pt(ClO)6 by Materials Project

Na2Pt(OCl)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to three O and three Cl atoms. There are a spread of Na–O bond distances ranging from 2.65–2.82 Å. There are a spread of Na–Cl bond distances ranging from 2.71–2.95 Å. Pt is bonded in an octahedral geometry to six Cl atoms. There are four shorter (2.35 Å) and two longer (2.36 Å) Pt–Cl bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 150 degrees geometry to one Na and one Pt atom. In the second Cl site, Cl is bonded in an L-shaped geometry to one Na and one Pt atom. In the third Cl site, Cl is bonded in a water-like geometry to one Na and one Pt atom.

36 MATERIALS SCIENCE↗
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Materials Data on TeC4S4N8(ClO)2 by Materials Project

C4TeS4(N3Cl)2(NO)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitroxyl molecules and two C4TeS4(N3Cl)2 clusters. In each C4TeS4(N3Cl)2 cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N1- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.65 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) C–N bond length. There are three inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. In the second N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. In the third N1- site, N1- is bonded in a single-bond geometry to one C4+ and one S2- atom. The N–S bond length is 3.17 Å. Te6+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.63 Å) and two longer (2.70 Å) Te–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one C4+ and one Te6+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one N1-, one Te6+, and one Cl1- atom. The S–Cl bond length is 2.01 Å. Cl1- is bonded in a single-bond geometry to one S2- atom.

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Materials Data on CsMoS(ClO)2 by Materials Project

CsMoS(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one O2- and four Cl1- atoms. The Cs–O bond length is 3.01 Å. There are a spread of Cs–Cl bond distances ranging from 3.35–3.71 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.73 Å. There are a spread of Cs–Cl bond distances ranging from 3.55–3.76 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 2-coordinate geometry to one S1-, two O2-, and two Cl1- atoms. The Mo–S bond length is 2.32 Å. There is one shorter (1.73 Å) and one longer (1.75 Å) Mo–O bond length. There are one shorter (2.33 Å) and one longer (2.83 Å) Mo–Cl bond lengths. In the second Mo6+ site, Mo6+ is bonded in a 1-coordinate geometry to two S1-, two O2-, and two Cl1- atoms. There are one shorter (2.44 Å) and one longer (2.49 Å) Mo–S bond lengths. There is one shorter (1.73 Å) and one longer (2.25 Å) Mo–O bond length. There are one shorter (2.39 Å) and one longer (2.47 Å) Mo–Cl bond lengths. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded in a distorted single-bond geometry to one Mo6+ and one O2- atom. The S–O bond length is 1.58 Å. In the second S1- site, S1- is bonded in a distorted water-like geometry to two Mo6+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and one S1- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.02 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.04 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cs1+ and one Mo6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Cs1+, one Mo6+, and two O2- atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cs1+ and one Mo6+ atom.

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Materials Data on CoH15N6(ClO)2 by Materials Project

(CoN4H9OCl)2(H2)3(NH2NO)2(HCl)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four hydrazino alcohol molecules, four hydrochloric acid molecules, eight hydrogen molecules, and four CoN4H9OCl clusters. In each CoN4H9OCl cluster, Co3+ is bonded in a 6-coordinate geometry to three N2-, two H1+, and one O2- atom. There are a spread of Co–N bond distances ranging from 1.95–2.11 Å. There is one shorter (1.92 Å) and one longer (1.97 Å) Co–H bond length. The Co–O bond length is 2.03 Å. There are four inequivalent N2- sites. In the first N2- site, N2- is bonded in a bent 120 degrees geometry to one N2- and two H1+ atoms. The N–N bond length is 1.34 Å. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the second N2- site, N2- is bonded in a distorted L-shaped geometry to one Co3+ and one N2- atom. The N–N bond length is 1.25 Å. In the third N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N2- site, N2- is bonded in a distorted trigonal planar geometry to one Co3+ and two N2- atoms. There are nine 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 an L-shaped geometry to one Co3+ and one H1+ atom. The H–H bond length is 0.78 Å. 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 O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a 2-coordinate geometry to one Co3+ and one H1+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.02 Å. The H–Cl bond length is 1.98 Å. O2- is bonded in a distorted water-like geometry to one Co3+ and two H1+ atoms. Cl1- is bonded in a single-bond geometry to one H1+ atom.

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Materials Data on PtN2(ClO)2 by Materials Project

PtN2(OCl)2 crystallizes in the tetragonal P4_2/n space group. The structure is one-dimensional and consists of four PtN2(OCl)2 ribbons oriented in the (0, 1, 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 2.02 Å. Both Pt–Cl bond lengths are 2.29 Å. N1+ is bonded in an L-shaped geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.55 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 CeN(ClO)4 by Materials Project

Ce(OCl2)2NO2 crystallizes in the orthorhombic P2_12_12 space group. The structure is one-dimensional and consists of two nitrous acid molecules and two Ce(OCl2)2 ribbons oriented in the (1, 0, 0) direction. In each Ce(OCl2)2 ribbon, Ce is bonded in a 2-coordinate geometry to two equivalent O and four Cl atoms. Both Ce–O bond lengths are 2.12 Å. There are two shorter (2.62 Å) and two longer (3.24 Å) Ce–Cl bond lengths. O is bonded in a bent 150 degrees geometry to one Ce and one Cl atom. The O–Cl bond length is 1.64 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted water-like geometry to one Ce and one O atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Ce atom.

36 MATERIALS SCIENCE↗
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Materials Data on Pr(ClO)3 by Materials Project

PrOCl3O2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and two PrOCl3 sheets oriented in the (0, 0, 1) direction. In each PrOCl3 sheet, Pr is bonded in a 6-coordinate geometry to two equivalent O and four equivalent Cl atoms. There are one shorter (2.34 Å) and one longer (2.40 Å) Pr–O bond lengths. There are two shorter (2.84 Å) and two longer (2.85 Å) Pr–Cl bond lengths. O is bonded in a trigonal planar geometry to two equivalent Pr and one Cl atom. The O–Cl bond length is 1.69 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two equivalent Pr atoms. In the second Cl site, Cl is bonded in a single-bond geometry to one O atom.

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Materials Data on Sr2Cu(ClO)2 by Materials Project

Sr2CuO2Cl2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to four O2- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing SrCl2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.47 Å. Both Sr–Cl bond lengths are 3.06 Å. Cu2+ is bonded in a square co-planar geometry to four Cl1- atoms. All Cu–Cl bond lengths are 2.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four equivalent Sr2+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to four equivalent Sr2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a square co-planar geometry to two equivalent Sr2+ and two equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a square co-planar geometry to two equivalent Sr2+ and two equivalent Cu2+ atoms. Both Cl–Sr bond lengths are 3.06 Å.

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Materials Data on MnH4(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 CoN6(ClO)2 by Materials Project

(CoCl2)2(N2)5(NO2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twenty ammonia molecules; four cobaltchloride molecules; and four hydroxylamine, n-hydroxy- molecules.

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Materials Data on RuSN4(ClO)2 by Materials Project

RuN2ClN2ClSO2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four sulfur dioxide molecules, four N2Cl clusters, and four RuN2Cl clusters. In each N2Cl cluster, N1+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.53 Å. Cl1- is bonded in a 2-coordinate geometry to two equivalent N1+ atoms. In each RuN2Cl cluster, Ru4+ is bonded in a trigonal non-coplanar geometry to two equivalent N1+ and one Cl1- atom. Both Ru–N bond lengths are 1.72 Å. The Ru–Cl bond length is 2.26 Å. N1+ is bonded in a single-bond geometry to one Ru4+ atom. Cl1- is bonded in a single-bond geometry to one Ru4+ atom.

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Materials Data on InH6(ClO)3 by Materials Project

((H2O)3In)Cl3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ((H2O)3In)Cl3 clusters. In3+ is bonded in a distorted octahedral geometry to three O2- and three Cl1- atoms. There are one shorter (2.25 Å) and two longer (2.26 Å) In–O bond lengths. There are two shorter (2.46 Å) and one longer (2.51 Å) In–Cl bond lengths. There are six 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 0.98 Å. In the third 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 fourth 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 fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom.

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Materials Data on Hg5(ClO)4 by Materials Project

Hg5(OCl)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Hg5(OCl)4 sheet oriented in the (1, 0, 1) direction. there are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a 2-coordinate geometry to two O and three Cl atoms. There are one shorter (2.12 Å) and one longer (2.17 Å) Hg–O bond lengths. There are a spread of Hg–Cl bond distances ranging from 2.80–3.02 Å. In the second Hg site, Hg is bonded in a linear geometry to two O and one Cl atom. There are one shorter (2.04 Å) and one longer (2.08 Å) Hg–O bond lengths. The Hg–Cl bond length is 3.07 Å. In the third Hg site, Hg is bonded in a linear geometry to two equivalent O atoms. Both Hg–O bond lengths are 2.07 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Hg atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Hg atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to three Hg atoms. In the second Cl site, Cl is bonded in a distorted water-like geometry to one Hg and one Cl atom. The Cl–Cl bond length is 2.63 Å.

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Materials Data on CdPb2(ClO)2 by Materials Project

CdPb2O2Cl2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CdPb2O2Cl2 sheet oriented in the (0, 0, 1) direction. Cd2+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form edge-sharing CdCl4O2 octahedra. Both Cd–O bond lengths are 2.20 Å. All Cd–Cl bond lengths are 2.79 Å. Pb2+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. There are one shorter (2.33 Å) and two longer (2.38 Å) Pb–O bond lengths. O2- is bonded to one Cd2+ and three equivalent Pb2+ atoms to form a mixture of edge and corner-sharing OCdPb3 tetrahedra. Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cd2+ atoms.

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Materials Data on HI(ClO)4 by Materials Project

O2HO2ICl4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two hydrogen peroxide molecules and two ICl4 clusters. In each ICl4 cluster, I is bonded in a square co-planar geometry to four equivalent Cl atoms. There are two shorter (2.48 Å) and two longer (2.49 Å) I–Cl bond lengths. Cl is bonded in a single-bond geometry to one I atom.

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