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All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

Structure and thermochemistry of ClO2 radicals

The structure of ClO2 has been calculated for the X 2A-double prime ground state using unrestricted Hartree-Fock (UHF), unrestricted second-order Moller-Plesset perturbation (UMP2), configuration interaction employing single and double excitation (CISD), and quadratic configuration interaction (QCI) ab initio molecular orbital methods. Calculations using UMP2 and CISD wave functions predict a ClO bond length of 1.728 +/- 0.01 A. The single-configuration-based QCI in the singles and doubles space with perturbation inclusion of triple substitutions, denoted QCISD(T), yield a ClO bond length of 2.205 A. The QCI results are consistent with results of Jensen (1990) who showed that the ClO bond length is 2.181 A using annihilated self-consistent methods (AUMP2). The thermochemistry of ClO2 radical has been calculated using MP2 and QCI methods employing an isodesmic scheme. Our scheme predicts the heat of formation for ClO2 at 0 K to be 24.6 +/- 2 kcal/mol.

Francisco, J. S.↗
DOE OSTI2020

Materials Data on ClO2 by Materials Project

ClO2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight hypochlorous acid;hydrate molecules. there are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.50 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. Cl is bonded in a bent 120 degrees geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Cu3(ClO2)2 by Materials Project

Ba2Cu3O4Cl2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Ba–O bond lengths are 2.83 Å. All Ba–Cl bond lengths are 3.21 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. O2- is bonded to two equivalent Ba2+ and three Cu2+ atoms to form distorted OBa2Cu3 trigonal bipyramids that share corners with eight equivalent ClBa4 tetrahedra, corners with three equivalent OBa2Cu3 trigonal bipyramids, edges with three equivalent OBa2Cu3 trigonal bipyramids, and faces with two equivalent OBa2Cu3 trigonal bipyramids. Cl1- is bonded to four equivalent Ba2+ atoms to form ClBa4 tetrahedra that share corners with four equivalent ClBa4 tetrahedra, corners with sixteen equivalent OBa2Cu3 trigonal bipyramids, and edges with four equivalent ClBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Cu2(ClO2)2 by Materials Project

Ca3Cu2O4Cl2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.53 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Ca–O bond lengths are 2.49 Å. There are four shorter (2.98 Å) and one longer (3.28 Å) Ca–Cl bond lengths. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- and one Cl1- atom. All Cu–O bond lengths are 1.94 Å. The Cu–Cl bond length is 2.83 Å. O2- is bonded to four Ca2+ and two equivalent Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Ca2+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg5(ClO2)2 by Materials Project

Hg5(O2Cl)2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first 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 a spread of Hg–Cl bond distances ranging from 2.98–3.23 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to four equivalent O2- and two equivalent Cl1- atoms. There are two shorter (2.08 Å) and two longer (2.79 Å) Hg–O bond lengths. Both Hg–Cl bond lengths are 3.38 Å. In the third Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Hg–O bond lengths are 2.32 Å. O2- is bonded to four Hg2+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. Cl1- is bonded in a 6-coordinate geometry to six Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsH18RuN6(ClO2)4 by Materials Project

Cs(O2Cl)4Ru(NH3)6 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Ru(NH3)6 clusters and three Cs(O2Cl)4 sheets oriented in the (0, 0, 1) direction. In each Ru(NH3)6 cluster, Ru5+ is bonded in an octahedral geometry to six equivalent N+0.67- atoms. All Ru–N bond lengths are 2.13 Å. N+0.67- is bonded in a distorted trigonal non-coplanar geometry to one Ru5+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.67- atom. In each Cs(O2Cl)4 sheet, Cs1+ is bonded in a distorted body-centered cubic geometry to six equivalent O2- and two equivalent Cl1- atoms. All Cs–O bond lengths are 3.16 Å. Both Cs–Cl bond lengths are 3.69 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cs1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH18RuN6(ClO2)4 by Materials Project

K(O2Cl)4Ru(NH3)6 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Ru(NH3)6 clusters and three K(O2Cl)4 sheets oriented in the (0, 0, 1) direction. In each Ru(NH3)6 cluster, Ru5+ is bonded in an octahedral geometry to six equivalent N+0.67- atoms. All Ru–N bond lengths are 2.12 Å. N+0.67- is bonded in a distorted trigonal non-coplanar geometry to one Ru5+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.67- atom. In each K(O2Cl)4 sheet, K1+ is bonded in a body-centered cubic geometry to six equivalent O2- and two equivalent Cl1- atoms. All K–O bond lengths are 2.94 Å. Both K–Cl bond lengths are 3.42 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Cl1- atom. The O–Cl bond length is 1.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaH8(ClO2)2 by Materials Project

CaH8(O2Cl)2 is beta Polonium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CaH8(O2Cl)2 clusters. Ca2+ is bonded in an octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.35 Å) and two longer (2.36 Å) Ca–O bond lengths. Both Ca–Cl bond lengths are 2.80 Å. 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 O2- atom. The H–O bond length is 0.99 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. Cl1- is bonded in a single-bond geometry to one Ca2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbH18RuN6(ClO2)4 by Materials Project

Rb(O2Cl)4Ru(NH3)6 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Ru(NH3)6 clusters and three Rb(O2Cl)4 sheets oriented in the (0, 0, 1) direction. In each Ru(NH3)6 cluster, Ru5+ is bonded in an octahedral geometry to six equivalent N+0.67- atoms. All Ru–N bond lengths are 2.13 Å. N+0.67- is bonded in a distorted trigonal non-coplanar geometry to one Ru5+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.67- atom. In each Rb(O2Cl)4 sheet, Rb1+ is bonded in a body-centered cubic geometry to six equivalent O2- and two equivalent Cl1- atoms. All Rb–O bond lengths are 3.03 Å. Both Rb–Cl bond lengths are 3.53 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Rb1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH18OsN6(ClO2)4 by Materials Project

K(O2Cl)4OsN6H18 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three OsN6H18 clusters and three K(O2Cl)4 sheets oriented in the (0, 0, 1) direction. In each OsN6H18 cluster, Os3+ is bonded in an octahedral geometry to six equivalent N+0.33- atoms. All Os–N bond lengths are 2.13 Å. N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Os3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In each K(O2Cl)4 sheet, K1+ is bonded in a body-centered cubic geometry to six equivalent O2- and two equivalent Cl1- atoms. All K–O bond lengths are 2.95 Å. Both K–Cl bond lengths are 3.44 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Cl1- atom. The O–Cl bond length is 1.47 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Cu3(ClO2)2 by Materials Project

Sr2Cu3O4Cl2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Sr–O bond lengths are 2.64 Å. All Sr–Cl bond lengths are 3.10 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. O2- is bonded to two equivalent Sr2+ and three Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Cu3 trigonal bipyramids. Cl1- is bonded in a 4-coordinate geometry to four equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3U(ClO2)3 by Materials Project

ULa3(O2Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. U6+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All U–O bond lengths are 2.10 Å. La3+ is bonded in a 10-coordinate geometry to six equivalent O2- and four equivalent Cl1- atoms. There are a spread of La–O bond distances ranging from 2.44–2.74 Å. There are a spread of La–Cl bond distances ranging from 3.07–3.14 Å. O2- is bonded in a 4-coordinate geometry to one U6+ and three equivalent La3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2PdN2(ClO2)2 by Materials Project

Rb2PdN2(O2Cl)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to six equivalent O2- and four equivalent Cl1- atoms. There are a spread of Rb–O bond distances ranging from 3.11–3.37 Å. There are two shorter (3.51 Å) and two longer (3.52 Å) Rb–Cl bond lengths. Pd2+ is bonded in a 6-coordinate geometry to two equivalent N3+ and four equivalent Cl1- atoms. Both Pd–N bond lengths are 2.05 Å. There are two shorter (2.36 Å) and two longer (3.22 Å) Pd–Cl bond lengths. N3+ is bonded in a distorted bent 120 degrees geometry to one Pd2+ and two equivalent O2- atoms. Both N–O bond lengths are 1.25 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one N3+ atom. Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Ge(ClO2)2 by Materials Project

Ca3GeO4Cl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to four O2- and three equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.59 Å. There are a spread of Ca–Cl bond distances ranging from 2.83–3.24 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.70 Å. Both Ca–Cl bond lengths are 2.81 Å. Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Ca2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. Cl1- is bonded in a 3-coordinate geometry to four Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(ClO2)2 by Materials Project

Sr(O2Cl)2 crystallizes in the orthorhombic Ccce space group. The structure is two-dimensional and consists of two Sr(O2Cl)2 sheets oriented in the (0, 1, 0) direction. Sr is bonded in a 8-coordinate geometry to eight equivalent O atoms. All Sr–O bond lengths are 2.65 Å. O is bonded in a trigonal planar geometry to two equivalent Sr and one Cl atom. The O–Cl bond length is 1.59 Å. Cl is bonded in a water-like geometry to two equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3U(ClO2)3 by Materials Project

UPr3(O2Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. U6+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All U–O bond lengths are 2.10 Å. Pr3+ is bonded in a 10-coordinate geometry to six equivalent O2- and four equivalent Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.69 Å. There are a spread of Pr–Cl bond distances ranging from 3.02–3.12 Å. O2- is bonded to one U6+, three equivalent Pr3+, and two equivalent Cl1- atoms to form a mixture of distorted corner, edge, and face-sharing OPr3UCl2 tetrahedra. There are one shorter (3.07 Å) and one longer (3.10 Å) O–Cl bond lengths. Cl1- is bonded in a 4-coordinate geometry to four equivalent Pr3+ and four equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PtN3(ClO2)3 by Materials Project

K2PtN3(O2Cl)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to two equivalent O2- and six Cl1- atoms. Both K–O bond lengths are 2.90 Å. There are a spread of K–Cl bond distances ranging from 3.29–3.67 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to eight O2- and two equivalent Cl1- atoms. There are a spread of K–O bond distances ranging from 2.76–3.14 Å. Both K–Cl bond lengths are 3.35 Å. Pt6+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. All Pt–Cl bond lengths are 2.40 Å. There are two inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) N–O bond length. In the second N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.24 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N+2.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one N+2.33+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Pt6+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent K1+ and one Pt6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3U(ClO2)3 by Materials Project

UNd3(O2Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. U6+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All U–O bond lengths are 2.10 Å. Nd3+ is bonded in a 10-coordinate geometry to six equivalent O2- and four equivalent Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.68 Å. There are a spread of Nd–Cl bond distances ranging from 3.01–3.11 Å. O2- is bonded to one U6+, three equivalent Nd3+, and two equivalent Cl1- atoms to form a mixture of distorted edge, corner, and face-sharing ONd3UCl2 tetrahedra. There are one shorter (3.06 Å) and one longer (3.07 Å) O–Cl bond lengths. Cl1- is bonded in a 4-coordinate geometry to four equivalent Nd3+ and four equivalent O2- atoms.

36 MATERIALS SCIENCE↗