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Materials Data on ZnCu15H24(ClO3)8 by Materials Project

Cu15ZnH24(O3Cl)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.01 Å. There are one shorter (2.85 Å) and one longer (2.96 Å) Cu–Cl bond lengths. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.00 Å. There are one shorter (2.82 Å) and one longer (2.95 Å) Cu–Cl bond lengths. In the third Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.00 Å. There are one shorter (2.86 Å) and one longer (2.97 Å) Cu–Cl bond lengths. In the fourth Cu2+ site, Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.04–2.19 Å. In the fifth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.37 Å. In the sixth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.32 Å. In the seventh Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.01 Å. There are one shorter (2.88 Å) and one longer (2.90 Å) Cu–Cl bond lengths. In the eighth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.01 Å. There are one shorter (2.92 Å) and one longer (2.94 Å) Cu–Cl bond lengths. In the ninth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.01 Å. There are one shorter (2.90 Å) and one longer (2.94 Å) Cu–Cl bond lengths. Zn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.07–2.21 Å. There are twelve 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 2.07 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 2.09 Å. In the third 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 2.07 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 0.99 Å. The H–Cl bond length is 2.09 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 0.99 Å. The H–Cl bond length is 2.10 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 0.99 Å. The H–Cl bond length is 2.11 Å. In the seventh 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 2.06 Å. In the eighth 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 ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.05 Å. In the tenth 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 2.00 Å. In the eleventh 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 2.02 Å. In the twelfth 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 2.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Cu2+, one Zn2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Cu2+, one Zn2+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Cu2+, one Zn2+, and one H1+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cu2+ and three H1+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cu2+ and three H1+ atoms. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Cu2+ and three H1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Cu2+ and three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2MnV2(ClO3)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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb10S(ClO3)4 by Materials Project

Pb10S(O3Cl)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.31–2.34 Å. The Pb–Cl bond length is 3.21 Å. In the second Pb3+ site, Pb3+ is bonded in a 4-coordinate geometry to four O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.39 Å. There are one shorter (3.37 Å) and one longer (3.38 Å) Pb–Cl bond lengths. In the third Pb3+ site, Pb3+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.34–2.82 Å. The Pb–Cl bond length is 3.13 Å. In the fourth Pb3+ site, Pb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.52 Å. In the fifth Pb3+ site, Pb3+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.54 Å. There are a spread of Pb–Cl bond distances ranging from 3.10–3.44 Å. In the sixth Pb3+ site, Pb3+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.56 Å. There are a spread of Pb–Cl bond distances ranging from 2.94–3.32 Å. In the seventh Pb3+ site, Pb3+ is bonded in a 2-coordinate geometry to two O2- and two Cl1- atoms. There are one shorter (2.30 Å) and one longer (2.31 Å) Pb–O bond lengths. There are one shorter (3.00 Å) and one longer (3.34 Å) Pb–Cl bond lengths. In the eighth Pb3+ site, Pb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.98 Å. In the ninth Pb3+ site, Pb3+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.28–2.63 Å. The Pb–Cl bond length is 2.92 Å. In the tenth Pb3+ site, Pb3+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.62 Å. There are a spread of Pb–Cl bond distances ranging from 3.09–3.31 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pb3+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb3+ and one S2- atom. In the fifth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the seventh O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the ninth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the tenth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Pb3+ and one Cl1- atom. The O–Cl bond length is 3.18 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four Pb3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pb3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Pb3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Pb3+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(ClO3)2 by Materials Project

NiO4O2Cl2 is Heusler structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, two oxygen molecules, and two NiO4 clusters. In each NiO4 cluster, Ni is bonded in a square co-planar geometry to four equivalent O atoms. All Ni–O bond lengths are 1.76 Å. O is bonded in a single-bond geometry to one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As4HN2(ClO3)2 by Materials Project

(N2)2H2(As2O3)4(Cl2)2 crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of two hydrochloric acid molecules; one hydrogen molecule; two As2O3 sheets oriented in the (0, 0, 1) direction; and one N2 sheet oriented in the (0, 0, 1) direction. In each As2O3 sheet, As+4.50+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All As–O bond lengths are 1.81 Å. O2- is bonded in a bent 120 degrees geometry to two equivalent As+4.50+ atoms. In the N2 sheet, N+2.50- is bonded in a distorted trigonal planar geometry to three equivalent N+2.50- atoms. All N–N bond lengths are 3.08 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuPb5Se4(ClO3)4 by Materials Project

CuPb5Se4(O3Cl)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cu2+ is bonded in a distorted octahedral geometry to four O2- and two equivalent Cl1- atoms. All Cu–O bond lengths are 2.02 Å. Both Cu–Cl bond lengths are 2.80 Å. There are three inequivalent Pb+3.60+ sites. In the first Pb+3.60+ site, Pb+3.60+ is bonded in a 8-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.49–3.09 Å. There are one shorter (3.02 Å) and one longer (3.43 Å) Pb–Cl bond lengths. In the second Pb+3.60+ site, Pb+3.60+ 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 2.51–2.82 Å. There are a spread of Pb–Cl bond distances ranging from 2.92–3.18 Å. In the third Pb+3.60+ site, Pb+3.60+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.70 Å. There are two inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.77 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pb+3.60+ and one Se2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, two Pb+3.60+, and one Se2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, two Pb+3.60+, and one Se2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb+3.60+ and one Se2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb+3.60+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+3.60+ and one Se2+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four Pb+3.60+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cu2+ and two Pb+3.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgN4(ClO3)2 by Materials Project

HgCl2N2(NO3)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonia molecules, four mercuric chloride molecules, and eight nitric acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2MnV2(ClO3)2 by Materials Project

Rb2V2Mn(O3Cl)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to five O2- and four Cl1- atoms. There are a spread of Rb–O bond distances ranging from 3.09–3.54 Å. There are a spread of Rb–Cl bond distances ranging from 3.41–3.64 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MnCl4O2 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of V–O bond distances ranging from 1.65–1.82 Å. Mn2+ is bonded to two equivalent O2- and four Cl1- atoms to form distorted MnCl4O2 octahedra that share corners with four equivalent MnCl4O2 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both Mn–O bond lengths are 2.05 Å. There are a spread of Mn–Cl bond distances ranging from 2.58–2.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one V5+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one V5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent V5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Se2(ClO3)2 by Materials Project

Sr3Se2(O3Cl)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to five O2- and three equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.67 Å. There are a spread of Sr–Cl bond distances ranging from 3.11–3.14 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.56 Å) and two longer (2.65 Å) Sr–O bond lengths. Both Sr–Cl bond lengths are 3.15 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+ and one Se4+ atom to form a mixture of distorted corner and edge-sharing OSr3Se tetrahedra. In the second O2- site, O2- is bonded to three Sr2+ and one Se4+ atom to form a mixture of distorted corner and edge-sharing OSr3Se tetrahedra. In the third O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one Se4+ atom. Cl1- is bonded in a distorted see-saw-like geometry to four Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(ClO3)2 by Materials Project

Ca3(O3Cl)2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ca3(O3Cl)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.54 Å. In the second Ca site, Ca is bonded to six O atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.54 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the second O site, O is bonded to three Ca and one Cl atom to form distorted corner-sharing OCa3Cl trigonal pyramids. The O–Cl bond length is 1.65 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. Cl is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3(ClO3)2 by Materials Project

Y3(O3Cl)2 crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one Y3(O3Cl)2 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Y sites. In the first Y site, Y is bonded to seven O atoms to form distorted edge-sharing YO7 hexagonal pyramids. There are a spread of Y–O bond distances ranging from 2.28–2.39 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to four O and four equivalent Cl atoms. There are two shorter (2.33 Å) and two longer (2.36 Å) Y–O bond lengths. All Y–Cl bond lengths are 2.86 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent Y atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Y atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Y atoms. In the fourth O site, O is bonded to four Y atoms to form corner-sharing OY4 tetrahedra. Cl is bonded in an L-shaped geometry to two equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2PbSe2(ClO3)2 by Materials Project

PbCu2(SeO3)2Cl2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (2.03 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a distorted octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (1.93 Å) and two longer (2.67 Å) Cu–O bond lengths. Both Cu–Cl bond lengths are 2.35 Å. Pb2+ is bonded in a 8-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are two shorter (2.48 Å) and two longer (2.60 Å) Pb–O bond lengths. There are two shorter (3.09 Å) and two longer (3.19 Å) Pb–Cl bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.76 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb2+, and one Se4+ atom. Cl1- is bonded in a distorted single-bond geometry to one Cu2+ and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCu15H24(ClO3)8 by Materials Project

Cu15ZnH24(O3Cl)8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. All Cu–O bond lengths are 1.99 Å. There are one shorter (2.92 Å) and one longer (2.93 Å) Cu–Cl bond lengths. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Cu–O bond length. There are one shorter (2.92 Å) and one longer (2.93 Å) Cu–Cl bond lengths. In the third Cu2+ site, Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. All Cu–O bond lengths are 2.10 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Cu–O bond lengths are 2.11 Å. Zn2+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Zn–O bond lengths are 2.14 Å. There are four 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 2.04 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. In the third 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. In the fourth 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+, one Zn2+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Cu2+ and three equivalent H1+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Cu2+ and three equivalent H1+ atoms. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Cu2+ and three equivalent H1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Cu2+ and three equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(ClO3)2 by Materials Project

Co(O2Cl)2O2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two oxygen molecules and two Co(O2Cl)2 clusters. In each Co(O2Cl)2 cluster, Co is bonded in a distorted octahedral geometry to four equivalent O and two equivalent Cl atoms. All Co–O bond lengths are 1.76 Å. Both Co–Cl bond lengths are 2.26 Å. O is bonded in a single-bond geometry to one Co atom. Cl is bonded in a single-bond geometry to one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2CoSe2(ClO3)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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH12(ClO3)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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(ClO3)2 by Materials Project

Co(O3Cl)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Co(O3Cl)2 ribbons oriented in the (0, 1, 0) direction. Co is bonded in an octahedral geometry to four equivalent O and two equivalent Cl atoms. All Co–O bond lengths are 1.94 Å. Both Co–Cl bond lengths are 2.24 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent O atoms. Both O–O bond lengths are 1.36 Å. In the second O site, O is bonded in a distorted water-like geometry to one Co and one O atom. Cl is bonded in a single-bond geometry to one Co atom.

36 MATERIALS SCIENCE↗