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DOE OSTI2020

Materials Data on FeH8(ClO2)2 by Materials Project

FeCl2(H2O)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two 13478-10-9 molecules. Fe2+ is bonded in an octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.11 Å) and two longer (2.13 Å) Fe–O bond lengths. Both Fe–Cl bond lengths are 2.55 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 Fe2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms. Cl1- is bonded in a single-bond geometry to one Fe2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CrH12(ClO2)3 by Materials Project

CrH12(O2Cl)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cr3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Cr–O bond lengths are 2.00 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.05 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.04 Å. O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. Cl1- is bonded in a 4-coordinate geometry to four H1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on LiBi3(ClO2)2 by Materials Project

LiBi3O4Cl2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.05 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. There are two shorter (2.25 Å) and two longer (2.26 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.33–3.42 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Bi–O bond lengths are 2.28 Å. There are two shorter (3.21 Å) and two longer (3.29 Å) Bi–Cl bond lengths. O2- is bonded to one Li1+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing OLiBi3 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2RuC3(ClO2)2 by Materials Project

RuH2OCl2(CO)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve formaldehyde molecules and four ruthenium(ii) chloride hydrate molecules.

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Materials Data on RbMgH12(ClO2)3 by Materials Project

RbCl3Mg(H2O)6 is High-temperature superconductor-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two magnesium;hexahydrate molecules and one RbCl3 framework. In the RbCl3 framework, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six Cl1- atoms to form corner-sharing RbCl6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Rb–Cl bond distances ranging from 3.29–3.44 Å. In the second Rb1+ site, Rb1+ is bonded to six Cl1- atoms to form corner-sharing RbCl6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Rb–Cl bond distances ranging from 3.28–3.47 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to two Rb1+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to two Rb1+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Pr(ClO2)3 by Materials Project

Pr(O2Cl)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.62 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Pr and one Cl atom. The O–Cl bond length is 1.58 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one Cl atom. The O–Cl bond length is 1.56 Å. In the third O site, O is bonded in a trigonal planar geometry to two equivalent Pr and one Cl atom. The O–Cl bond length is 1.63 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two O atoms. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent O atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Fe(ClO2)3 by Materials Project

(Fe(O3Cl)2)2Cl2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two hydrochloric acid molecules and two Fe(O3Cl)2 ribbons oriented in the (0, 1, 0) direction. In each Fe(O3Cl)2 ribbon, Fe is bonded in an octahedral geometry to four equivalent O and two equivalent Cl atoms. All Fe–O bond lengths are 2.19 Å. Both Fe–Cl bond lengths are 2.28 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Fe and one O atom. The O–O bond length is 1.35 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Cl is bonded in a single-bond geometry to one Fe atom.

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Materials Data on La3Nb(ClO2)3 by Materials Project

La3Nb(O2Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to six equivalent O and four equivalent Cl atoms. There are a spread of La–O bond distances ranging from 2.44–2.70 Å. There are three shorter (3.06 Å) and one longer (3.11 Å) La–Cl bond lengths. Nb is bonded in a distorted pentagonal pyramidal geometry to six equivalent O atoms. All Nb–O bond lengths are 2.02 Å. O is bonded to three equivalent La and one Nb atom to form a mixture of edge and corner-sharing OLa3Nb tetrahedra. Cl is bonded in a see-saw-like geometry to four equivalent La atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Pr3Ta(ClO2)3 by Materials Project

Pr3Ta(O2Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Pr+3.33+ 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 2.43–2.68 Å. There are a spread of Pr–Cl bond distances ranging from 3.02–3.09 Å. Ta5+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.00 Å. O2- is bonded to three equivalent Pr+3.33+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OPr3Ta tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four equivalent Pr+3.33+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Bi3Te4(ClO2)5 by Materials Project

Bi3Te4O10Cl5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to four equivalent O2- and two equivalent Cl1- atoms. All Bi–O bond lengths are 2.45 Å. Both Bi–Cl bond lengths are 2.69 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.39 Å. Both Bi–Cl bond lengths are 3.20 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.85–2.18 Å. There are one shorter (3.14 Å) and two longer (3.24 Å) Te–Cl bond lengths. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Bi3+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Te4+ and one Cl1- atom. The O–Cl bond length is 3.23 Å. In the third O2- site, O2- is bonded in a distorted linear geometry to one Bi3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Bi3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Bi3+ and one Te4+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded to four equivalent Te4+ and two equivalent O2- atoms to form distorted edge-sharing ClTe4O2 octahedra. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Bi3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Nd3W(ClO2)3 by Materials Project

Nd3W(O2Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. 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 2.41–2.65 Å. There are one shorter (2.95 Å) and three longer (3.04 Å) Nd–Cl bond lengths. W6+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All W–O bond lengths are 1.97 Å. O2- is bonded to three equivalent Nd3+ and one W6+ atom to form a mixture of distorted corner and edge-sharing ONd3W tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four equivalent Nd3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sr3FeCo(ClO2)2 by Materials Project

Sr3FeCo(O2Cl)2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Sr–O bond lengths are 2.63 Å. There are four shorter (3.08 Å) and one longer (3.25 Å) Sr–Cl bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Sr–O bond lengths are 2.63 Å. There are four shorter (3.14 Å) and one longer (3.41 Å) Sr–Cl bond lengths. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.64 Å) and four longer (2.73 Å) Sr–O bond lengths. Fe2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- and one Cl1- atom. All Fe–O bond lengths are 2.05 Å. The Fe–Cl bond length is 2.98 Å. Co2+ is bonded to four equivalent O2- and one Cl1- atom to form corner-sharing CoClO4 square pyramids. All Co–O bond lengths are 2.05 Å. The Co–Cl bond length is 2.66 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two equivalent Fe2+ atoms to form distorted OSr4Fe2 octahedra that share corners with eight OSr4Co2 octahedra, edges with three OSr4Co2 octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Co2+ atoms to form a mixture of face, edge, and corner-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–65°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Sr2+ and one Fe2+ atom. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Sr2+ and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(ClO2)2 by Materials Project

Ni(O2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Ni(O2Cl)2 clusters. Ni is bonded in an octahedral geometry to four O and two Cl atoms. There are a spread of Ni–O bond distances ranging from 1.83–1.88 Å. There are one shorter (2.26 Å) and one longer (2.27 Å) Ni–Cl bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom. In the fourth O site, 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 a single-bond geometry to one Ni atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VH12(ClO2)3 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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PdN2(ClO2)2 by Materials Project

K2PdN2(O2Cl)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded to five O2- and three equivalent Cl1- atoms to form distorted edge-sharing KCl3O5 hexagonal bipyramids. There are a spread of K–O bond distances ranging from 2.88–3.12 Å. There are a spread of K–Cl bond distances ranging from 3.18–3.23 Å. Pd2+ is bonded in a distorted square co-planar geometry to two equivalent N3+ and two equivalent Cl1- atoms. Both Pd–N bond lengths are 2.06 Å. Both Pd–Cl bond lengths are 2.33 Å. N3+ is bonded in a distorted bent 120 degrees geometry to one Pd2+ and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N3+ atom. Cl1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Pd2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on MgN(ClO2)3 by Materials Project

MgN(O2Cl)3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two MgN(O2Cl)3 sheets oriented in the (1, 0, 0) direction. Mg is bonded to four O and two equivalent Cl atoms to form corner-sharing MgCl2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and two longer (2.45 Å) Mg–O bond lengths. Both Mg–Cl bond lengths are 2.42 Å. N is bonded in a bent 120 degrees geometry to two equivalent Cl atoms. Both N–Cl bond lengths are 1.68 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.61 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a linear geometry to two equivalent Mg atoms. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to one N and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Ta(ClO2)3 by Materials Project

Nd3Ta(O2Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to six equivalent O and four equivalent Cl atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.66 Å. There are three shorter (3.01 Å) and one longer (3.07 Å) Nd–Cl bond lengths. Ta is bonded in a distorted pentagonal pyramidal geometry to six equivalent O atoms. All Ta–O bond lengths are 2.00 Å. O is bonded to three equivalent Nd and one Ta atom to form a mixture of distorted edge and corner-sharing ONd3Ta tetrahedra. Cl is bonded in a see-saw-like geometry to four equivalent Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(ClO2)3 by Materials Project

Er(O2Cl)3 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one Er(O2Cl)3 sheet oriented in the (0, 1, 0) direction. Er is bonded in a distorted octahedral geometry to six O atoms. All Er–O bond lengths are 2.25 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.57 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.58 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.57 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 120 degrees geometry to two O atoms. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent O atoms.

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