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DOE OSTI2020

Materials Data on H8CN2(ClO5)2 by Materials Project

CH8(NO)2(ClO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four [methanediylbis(oxy)]diammonium molecules and eight ClO4 clusters. In each ClO4 cluster, there are four 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 single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.44 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.48 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re2SnC10(ClO5)2 by Materials Project

ReCl2ReCO2SnC(CO)8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 7440-31-5 molecules, four dichlororhenium molecules, thirty-two formaldehyde molecules, four methane molecules, and four ReCO2 clusters. In each ReCO2 cluster, Re5+ is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.74 Å) and one longer (2.29 Å) Re–O bond lengths. C+0.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Re5+ and one C+0.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd4CuTe5(ClO5)3 by Materials Project

Nd4CuTe5(O5Cl)3 is Zircon-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.61 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.83 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Nd–O bond distances ranging from 2.40–2.60 Å. The Nd–Cl bond length is 2.99 Å. In the fourth Nd3+ site, Nd3+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.68 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.56 Å. Cu1+ is bonded to four Cl1- atoms to form corner-sharing CuCl4 tetrahedra. There are a spread of Cu–Cl bond distances ranging from 2.29–2.54 Å. There are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.68 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.93 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.92 Å) Te–O bond length. In the fourth Te4+ site, Te4+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–1.96 Å. In the fifth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.63 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Nd3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Nd3+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Nd3+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Te4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Te4+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Nd3+ and one Cu1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Cu1+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Ti6S3(ClO5)3 by Materials Project

La5Ti6S3Cl3O15 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to two equivalent S2-, six O2-, and two equivalent Cl1- atoms. Both La–S bond lengths are 3.21 Å. There are a spread of La–O bond distances ranging from 2.55–2.79 Å. Both La–Cl bond lengths are 2.84 Å. In the second La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.56 Å) and four longer (2.58 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.59 Å) and four longer (2.61 Å) La–O bond lengths. In the fourth La3+ site, La3+ is bonded in a 10-coordinate geometry to three S2-, six O2-, and one Cl1- atom. There are two shorter (2.80 Å) and one longer (3.12 Å) La–S bond lengths. There are a spread of La–O bond distances ranging from 2.65–2.87 Å. The La–Cl bond length is 3.26 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to one S2-, six O2-, and one Cl1- atom. The La–S bond length is 2.86 Å. There are a spread of La–O bond distances ranging from 2.46–2.73 Å. The La–Cl bond length is 2.91 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There is three shorter (1.86 Å) and two longer (2.05 Å) Ti–O bond length. The Ti–Cl bond length is 2.69 Å. In the second Ti4+ site, Ti4+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. The Ti–S bond length is 2.42 Å. There are a spread of Ti–O bond distances ranging from 1.90–2.05 Å. In the third Ti4+ site, Ti4+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 octahedra. The corner-sharing octahedral tilt angles are 44°. The Ti–S bond length is 2.35 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.10 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Ti–O bond distances ranging from 1.85–2.04 Å. The Ti–Cl bond length is 2.62 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two La3+ and one Ti4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two La3+ and one Ti4+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded to two equivalent La3+ and two Ti4+ atoms to form distorted edge-sharing OLa2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ti4+ atoms to form distorted edge-sharing OLa2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ti4+ atoms to form distorted edge-sharing OLa2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one La3+ and one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two La3+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH12(ClO5)2 by Materials Project

MgH12(O5Cl)2 crystallizes in the tetragonal P4_2/nmc space group. The structure is two-dimensional and consists of two MgH12(O5Cl)2 sheets oriented in the (0, 0, 1) direction. Mg is bonded in an octahedral geometry to six O atoms. There are four shorter (2.08 Å) and two longer (2.09 Å) Mg–O bond lengths. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.74 Å) H–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. Both O–H bond lengths are 0.99 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent H 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 CuH8(ClO5)2 by Materials Project

CuH8(O5Cl)2 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four CuH8(O5Cl)2 ribbons oriented in the (1, 0, 0) direction. Cu is bonded in an octahedral geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.47 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cl atom. The O–Cl bond length is 1.53 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cu and two H atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one Cl atom. The O–Cl bond length is 1.51 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one H and one Cl atom. The O–Cl bond length is 1.50 Å. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cu and two H atoms. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCuH10Se2(ClO5)2 by Materials Project

MnCuH10Se2(O5Cl)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn7+ is bonded in an octahedral geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Mn–O bond distances ranging from 2.22–2.31 Å. Both Mn–Cl bond lengths are 2.58 Å. Cu1+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.96 Å) and two longer (2.02 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.91 Å. There are six 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 0.97 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. 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. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one Se2+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn7+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mn7+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu1+, one H1+, and one Se2+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mn7+ and two H1+ atoms. Cl1- is bonded in a distorted bent 120 degrees geometry to one Mn7+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScH3(ClO5)2 by Materials Project

ScH3(O5Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one ScH3(O5Cl)2 sheet oriented in the (-1, 0, 2) direction. Sc is bonded to six O atoms to form ScO6 octahedra that share corners with three ClO4 tetrahedra and an edgeedge with one ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.04–2.20 Å. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Sc and two H atoms. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Sc and one Cl atom. The O–Cl bond length is 1.53 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sc and one H atom. In the seventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Sc and one Cl atom. The O–Cl bond length is 1.49 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Sc and one Cl atom. The O–Cl bond length is 1.48 Å. In the tenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one ScO6 octahedra. The corner-sharing octahedral tilt angles are 33°. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with two equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuH6(ClO5)3 by Materials Project

LuH6(O5Cl)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one LuH6(O5Cl)3 ribbon oriented in the (-1, 0, 1) direction. Lu is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Lu–O bond distances ranging from 2.24–2.47 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are fifteen 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 1.45 Å. In the second O site, O is bonded in a distorted water-like geometry to one Lu and two H atoms. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the fourth O site, O is bonded in a distorted water-like geometry to one Lu and two H atoms. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one Lu and one Cl atom. The O–Cl bond length is 1.48 Å. In the seventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the eighth O site, O is bonded in a distorted water-like geometry to one Lu and two H atoms. In the ninth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Lu and one Cl atom. The O–Cl bond length is 1.50 Å. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Lu and one Cl atom. The O–Cl bond length is 1.47 Å. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Lu and one Cl atom. The O–Cl bond length is 1.48 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Lu and one Cl atom. The O–Cl bond length is 1.50 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the third Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3Se4(ClO5)2 by Materials Project

Co3Se4(O5Cl)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form edge-sharing CoCl2O4 octahedra. All Co–O bond lengths are 2.11 Å. Both Co–Cl bond lengths are 2.43 Å. In the second Co2+ site, Co2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted edge-sharing CoCl2O4 octahedra. There are two shorter (2.08 Å) and two longer (2.14 Å) Co–O bond lengths. Both Co–Cl bond lengths are 2.51 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 1.69–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Co2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Se4+ atoms. Cl1- is bonded in a 3-coordinate geometry to three Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiH44C12N8(ClO5)2 by Materials Project

Ni(H5O3)2(C5N4H12)2(CO)2(H2)2(H2O)2(HCl)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 1,3,5,7-tetraazabicyclo[3.3.1]nonane molecules; two formaldehyde molecules; two hydrochloric acid molecules; two hydrogen molecules; two water molecules; and one Ni(H5O3)2 cluster. In the Ni(H5O3)2 cluster, Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 1.99–2.32 Å. There are five 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 1.00 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. 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 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ni2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoC12N8(ClO5)2 by Materials Project

CoO4(C5N4)2(CO2)2(ClO)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two formic acid molecules, two C5N4 clusters, one ClO cluster, and one CoO4 cluster. In each C5N4 cluster, there are five inequivalent C+3.67+ sites. In the first C+3.67+ site, C+3.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.30 Å. In the second C+3.67+ site, C+3.67+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.32 Å) and one longer (1.42 Å) C–N bond length. In the third C+3.67+ site, C+3.67+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.39 Å) and one longer (1.58 Å) C–N bond length. In the fourth C+3.67+ site, C+3.67+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.32 Å) and one longer (1.40 Å) C–N bond length. In the fifth C+3.67+ site, C+3.67+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.35 Å) and one longer (1.38 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C+3.67+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C+3.67+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to three C+3.67+ atoms. In the fourth N3- site, N3- is bonded in a water-like geometry to two C+3.67+ atoms. In the ClO cluster, O2- is bonded in a distorted L-shaped geometry to two equivalent Cl1- atoms. There is one shorter (1.56 Å) and one longer (2.33 Å) O–Cl bond length. Cl1- is bonded in a 2-coordinate geometry to two equivalent O2- atoms. In the CoO4 cluster, Co2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.64 Å) and two longer (1.88 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Co2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ClO5 by Materials Project

O2(ClO4)2 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four water molecules and four ClO4 clusters. In each ClO4 cluster, there are four 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 1.49 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu5H8(ClO5)2 by Materials Project

Cu5H4(O4Cl)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one Cu5H4(O4Cl)2 framework. In the Cu5H4(O4Cl)2 framework, there are four inequivalent Cu+2.80+ sites. In the first Cu+2.80+ site, Cu+2.80+ is bonded in a distorted square co-planar geometry to four O2- and one Cl1- atom. There is two shorter (1.82 Å) and two longer (1.93 Å) Cu–O bond length. The Cu–Cl bond length is 2.71 Å. In the second Cu+2.80+ site, Cu+2.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.22 Å. In the third Cu+2.80+ site, Cu+2.80+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.94 Å) and two longer (1.98 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.80 Å. In the fourth Cu+2.80+ site, Cu+2.80+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.83 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 1.95 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 1.93 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cu+2.80+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cu+2.80+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cu+2.80+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Cu+2.80+ atoms. Cl1- is bonded in a 2-coordinate geometry to three Cu+2.80+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3(ClO5)2 by Materials Project

Hg3O2(ClO4)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight ClO4 clusters and four Hg3O2 clusters. In each ClO4 cluster, there are four 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 1.46 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In each Hg3O2 cluster, there are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a single-bond geometry to one O atom. The Hg–O bond length is 2.13 Å. In the second Hg site, Hg is bonded in a linear geometry to two equivalent O atoms. Both Hg–O bond lengths are 1.97 Å. O is bonded in a bent 120 degrees geometry to two Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3Se4(ClO5)2 by Materials Project

Ni3Se4(O5Cl)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form edge-sharing NiCl2O4 octahedra. All Ni–O bond lengths are 2.13 Å. Both Ni–Cl bond lengths are 2.40 Å. In the second Ni2+ site, Ni2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted edge-sharing NiCl2O4 octahedra. There are two shorter (2.05 Å) and two longer (2.12 Å) Ni–O bond lengths. Both Ni–Cl bond lengths are 2.49 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 1.68–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Ni2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Se4+ atoms. Cl1- is bonded in a 3-coordinate geometry to three Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ClO5 by Materials Project

O2(ClO4)2 is Silicon tetrafluoride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four water molecules and four ClO4 clusters. In each ClO4 cluster, there are three 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 1.44 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnH44C12N8(ClO5)2 by Materials Project

Mn(H2O)6(C3N2H6)4(H2O)4Cl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules, one manganese hexahydrate molecule, two methenamine molecules, and four water molecules.

36 MATERIALS SCIENCE↗