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DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH4(ClO)2 by Materials Project

MgH4(OCl)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two MgH4(OCl)2 ribbons oriented in the (0, 0, 1) direction. Mg2+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form edge-sharing MgCl4O2 octahedra. Both Mg–O bond lengths are 2.04 Å. There are two shorter (2.53 Å) and two longer (2.59 Å) Mg–Cl bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent H1+ atoms. Cl1- is bonded in an L-shaped geometry to two equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W(ClO)2 by Materials Project

WO2Cl2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of one WO2Cl2 sheet oriented in the (0, 0, 1) direction. W6+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted corner-sharing WCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of W–O bond distances ranging from 1.84–2.03 Å. Both W–Cl bond lengths are 2.33 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. Cl1- is bonded in a single-bond geometry to one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(ClO)2 by Materials Project

Ni(OCl)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Ni(OCl)2 ribbons oriented in the (0, 1, 0) direction. Ni is bonded to two equivalent O and four Cl atoms to form distorted edge-sharing NiCl4O2 octahedra. Both Ni–O bond lengths are 1.78 Å. There are two shorter (2.31 Å) and two longer (2.38 Å) Ni–Cl bond lengths. O is bonded in a single-bond geometry to one Ni atom. 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH4(ClO)2 by Materials Project

CuH4(OCl)2 crystallizes in the orthorhombic Pmna space group. The structure is zero-dimensional and consists of two 10125-13-0 molecules. Cu2+ is bonded in a distorted square co-planar geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Cu–O bond lengths are 1.94 Å. Both Cu–Cl bond lengths are 2.29 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. Cl1- is bonded in a distorted single-bond geometry to one Cu2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ca2Cu(ClO)2 by Materials Project

Ca2CuO2Cl2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Ca–O bond lengths are 2.51 Å. There are four shorter (3.00 Å) and one longer (3.27 Å) Ca–Cl bond lengths. 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 1.94 Å. Both Cu–Cl bond lengths are 2.79 Å. O2- is bonded to four equivalent Ca2+ and two equivalent Cu2+ atoms to form a mixture of corner, edge, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Ca2+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Cu(ClO)2 by Materials Project

Sr2CuO2Cl2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Sr–O bond lengths are 2.63 Å. There are four shorter (3.07 Å) and one longer (3.39 Å) Sr–Cl bond lengths. 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 1.99 Å. Both Cu–Cl bond lengths are 2.93 Å. O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Sr2+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Hg3(ClO)2 by Materials Project

Hg3O2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to three equivalent O2- and three equivalent Cl1- atoms. There are a spread of Hg–O bond distances ranging from 2.25–2.42 Å. There are a spread of Hg–Cl bond distances ranging from 2.71–3.26 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Hg–O bond lengths are 2.11 Å. There are two shorter (3.07 Å) and two longer (3.08 Å) Hg–Cl bond lengths. O2- is bonded to four Hg2+ atoms to form a mixture of edge and corner-sharing OHg4 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr(ClO)2 by Materials Project

CrO2Cl2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two CrO2Cl2 clusters. Cr6+ is bonded in a tetrahedral geometry to two O2- and two Cl1- atoms. Both Cr–O bond lengths are 1.59 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) Cr–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr6+ atom.

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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.

36 MATERIALS SCIENCE↗
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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgPb2(ClO)2 by Materials Project

HgPb2(OCl)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Hg2+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Hg–O bond lengths are 2.08 Å. All Hg–Cl bond lengths are 3.06 Å. Pb2+ is bonded in a 3-coordinate geometry to three equivalent O2- and five equivalent Cl1- atoms. There are one shorter (2.40 Å) and two longer (2.44 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.34–3.47 Å. O2- is bonded to one Hg2+ and three equivalent Pb2+ atoms to form a mixture of corner and edge-sharing OHgPb3 tetrahedra. Cl1- is bonded in a 7-coordinate geometry to two equivalent Hg2+ and five equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(ClO)2 by Materials Project

Ba3(OCl)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- and three equivalent Cl1- atoms. There are two shorter (2.60 Å) and two longer (2.62 Å) Ba–O bond lengths. There are one shorter (3.58 Å) and two longer (3.71 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two equivalent O2- and three equivalent Cl1- atoms. Both Ba–O bond lengths are 2.39 Å. There are one shorter (3.24 Å) and two longer (3.84 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to two equivalent O2- and four Cl1- atoms. Both Ba–O bond lengths are 2.44 Å. There are a spread of Ba–Cl bond distances ranging from 3.18–3.61 Å. O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a trigonal planar geometry to three equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaH4(ClO)2 by Materials Project

CaH4(OCl)2 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two CaH4(OCl)2 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form corner-sharing CaCl4O2 octahedra. The corner-sharing octahedral tilt angles are 61°. Both Ca–O bond lengths are 2.34 Å. All Ca–Cl bond lengths are 2.79 Å. There are two 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 0.98 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. O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two H1+ atoms. Cl1- is bonded in a bent 120 degrees geometry to two equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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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