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DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

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 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↗
DOE OSTI2020

Materials Data on CuPb3(ClO2)2 by Materials Project

CuPb3(O2Cl)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.86 Å. There are three inequivalent Pb+2.67+ sites. In the first Pb+2.67+ site, Pb+2.67+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. There are two shorter (2.31 Å) and two longer (2.33 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.33–3.42 Å. In the second Pb+2.67+ site, Pb+2.67+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are two shorter (2.34 Å) and one longer (2.37 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.08–3.41 Å. In the third Pb+2.67+ site, Pb+2.67+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are one shorter (2.39 Å) and two longer (2.41 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.24–3.35 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb+2.67+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+, one Pb+2.67+, and one Cl1- atom. The O–Cl bond length is 3.55 Å. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+, one Pb+2.67+, and one Cl1- atom. The O–Cl bond length is 3.51 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 8-coordinate geometry to seven Pb+2.67+ and one O2- atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pb+2.67+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr(ClO2)3 by Materials Project

Cr(O2Cl)3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two Cr(O2Cl)3 ribbons oriented in the (1, 0, 1) direction. Cr is bonded in a distorted octahedral geometry to four O and two equivalent Cl atoms. There is two shorter (1.71 Å) and two longer (1.95 Å) Cr–O bond length. Both Cr–Cl bond lengths are 2.48 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cr atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one Cl atom. The O–Cl bond length is 1.72 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.55 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a linear geometry to two equivalent O atoms. In the second Cl site, Cl is bonded in a water-like geometry to one Cr and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr(ClO2)2 by Materials Project

Cr(O2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Cr(O2Cl)2 ribbons oriented in the (1, 0, 0) direction. Cr is bonded in a distorted octahedral geometry to four O and two equivalent Cl atoms. There is two shorter (1.67 Å) and two longer (1.90 Å) Cr–O bond length. Both Cr–Cl bond lengths are 2.48 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cr and one Cl atom. The O–Cl bond length is 1.66 Å. In the second O site, O is bonded in a single-bond geometry to one Cr atom. Cl is bonded in a water-like geometry to one Cr and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TePb3(ClO2)2 by Materials Project

Pb3Te(O2Cl)2 is Hazelwoodite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Pb–O bond lengths are 2.54 Å. There are two shorter (3.31 Å) and two longer (3.38 Å) Pb–Cl bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Pb–O bond lengths are 2.48 Å. There are two shorter (3.31 Å) and two longer (3.38 Å) Pb–Cl bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Pb–O bond lengths are 2.43 Å. There are two shorter (3.36 Å) and two longer (3.41 Å) Pb–Cl bond lengths. Te4+ is bonded in a distorted trigonal pyramidal geometry to four equivalent O2- atoms. All Te–O bond lengths are 2.03 Å. O2- is bonded to three Pb2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OTePb3 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted hexagonal planar geometry to six Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted hexagonal planar geometry to six Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3W(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 FeAs2Pb4(ClO2)4 by Materials Project

FePb4As2(O2Cl)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Fe2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.83 Å) and two longer (1.91 Å) Fe–O bond length. Both Fe–Cl bond lengths are 2.65 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.49–2.64 Å. There are a spread of Pb–Cl bond distances ranging from 3.01–3.32 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.54 Å. As5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.82 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one As5+ atom. In the second O2- site, O2- is bonded to three Pb2+ and one As5+ atom to form distorted edge-sharing OAsPb3 tetrahedra. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and one Pb2+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Fe2+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBi3(ClO2)2 by Materials Project

LiBi3O4Cl2 crystallizes in the orthorhombic Amm2 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 2.06 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Bi–O bond lengths are 2.25 Å. There are two shorter (3.39 Å) and two longer (3.46 Å) Bi–Cl bond lengths. 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 2.26 Å. There are two shorter (3.28 Å) and two longer (3.35 Å) Bi–Cl bond lengths. In the third 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 (3.26 Å) and two longer (3.32 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 MgCoH16(ClO2)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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3W(ClO2)3 by Materials Project

Ce3W(O2Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ce3+ is bonded in a 10-coordinate geometry to six equivalent O2- and four equivalent Cl1- atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.63 Å. There are a spread of Ce–Cl bond distances ranging from 3.00–3.07 Å. W6+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All W–O bond lengths are 2.01 Å. O2- is bonded to three equivalent Ce3+ and one W6+ atom to form a mixture of distorted edge and corner-sharing OCe3W tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four equivalent Ce3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCrH18N6(ClO2)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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(ClO2)2 by Materials Project

Ca(O2Cl)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Ca(O2Cl)2 ribbon oriented in the (1, 0, 0) direction. Ca is bonded in a 5-coordinate geometry to five O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.28–2.62 Å. The Ca–Cl bond length is 3.02 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Ca 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 Ca and one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.63 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(ClO2)3 by Materials Project

Pr(O2Cl)3 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one Pr(O2Cl)3 sheet oriented in the (0, 1, 0) direction. Pr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Pr–O bond distances ranging from 2.31–2.65 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 1.54 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Pr and one Cl atom. The O–Cl bond length is 1.65 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Pr and one O atom. The O–O bond length is 1.30 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent O atoms.

36 MATERIALS SCIENCE↗