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DOE OSTI2020

Materials Data on Ni5Se4(ClO6)2 by Materials Project

Ni5(SeO3)4Cl2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ni+3.60+ sites. In the first Ni+3.60+ site, Ni+3.60+ is bonded to five O2- and one Cl1- atom to form distorted NiClO5 octahedra that share corners with two NiClO5 octahedra, an edgeedge with one NiClO5 octahedra, and a faceface with one NiCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ni–O bond distances ranging from 2.02–2.12 Å. The Ni–Cl bond length is 2.70 Å. In the second Ni+3.60+ site, Ni+3.60+ is bonded to four O2- and two Cl1- atoms to form a mixture of distorted corner and face-sharing NiCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 34–68°. There are a spread of Ni–O bond distances ranging from 2.06–2.10 Å. There are one shorter (2.35 Å) and one longer (2.52 Å) Ni–Cl bond lengths. In the third Ni+3.60+ site, Ni+3.60+ is bonded to five O2- and one Cl1- atom to form a mixture of corner and edge-sharing NiClO5 octahedra. The corner-sharing octahedra tilt angles range from 48–68°. There are a spread of Ni–O bond distances ranging from 2.02–2.17 Å. The Ni–Cl bond length is 2.41 Å. In the fourth Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Ni–O bond distances ranging from 2.05–2.14 Å. In the fifth Ni+3.60+ site, Ni+3.60+ is bonded to five O2- and one Cl1- atom to form distorted NiClO5 octahedra that share corners with three NiCl2O4 octahedra and edges with three NiClO5 octahedra. The corner-sharing octahedra tilt angles range from 34–52°. There are a spread of Ni–O bond distances ranging from 2.05–2.31 Å. The Ni–Cl bond length is 2.41 Å. There are four 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 1.68–1.83 Å. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.76 Å) Se–O bond length. In the third 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 1.72–1.75 Å. In the fourth Se2+ site, Se2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.78 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ni+3.60+ and one Se2+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ni+3.60+ and one Se2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+3.60+ and one Se2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+3.60+ and one Se2+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ni+3.60+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+3.60+ and one Se2+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+3.60+ and one Se2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni+3.60+ and one Se2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+3.60+ and one Se2+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two Ni+3.60+ and one Se2+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+3.60+ and one Se2+ atom. In the twelfth O2- site, O2- is bonded to three Ni+3.60+ and one Se2+ atom to form distorted edge-sharing ONi3Se trigonal pyramids. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Ni+3.60+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ni+3.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrH8(ClO6)2 by Materials Project

SrH8(O6Cl)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one SrH8(O6Cl)2 sheet oriented in the (0, 0, 1) direction. Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.79 Å. There are eight 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 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 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. 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. In the seventh 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 eighth 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 twelve inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Sr and two H atoms. In the second O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the third O site, O is bonded in a water-like geometry to two equivalent Sr and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Sr 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 1.49 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the eleventh 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 twelfth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. There are two 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co5Se4(ClO6)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 Ba12MnRu5(ClO6)4 by Materials Project

Ba12MnRu5(O6Cl)4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.69 Å) and six longer (2.99 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.71 Å) and six longer (3.00 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.18 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three equivalent O2- and four Cl1- atoms. All Ba–O bond lengths are 2.56 Å. There are one shorter (3.22 Å) and three longer (3.52 Å) Ba–Cl bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three equivalent O2- and four Cl1- atoms. All Ba–O bond lengths are 2.57 Å. There are one shorter (3.24 Å) and three longer (3.53 Å) Ba–Cl bond lengths. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent MnO6 octahedra, and faces with three equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are six shorter (2.97 Å) and six longer (3.04 Å) Ba–O bond lengths. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and faces with six RuO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ba–O bond distances ranging from 2.96–3.05 Å. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share faces with six equivalent BaO12 cuboctahedra and faces with two equivalent RuO6 octahedra. All Mn–O bond lengths are 1.95 Å. There are three inequivalent Ru+5.20+ sites. In the first Ru+5.20+ site, Ru+5.20+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are three shorter (1.90 Å) and three longer (2.11 Å) Ru–O bond lengths. In the second Ru+5.20+ site, Ru+5.20+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one MnO6 octahedra. There are three shorter (1.89 Å) and three longer (2.12 Å) Ru–O bond lengths. In the third Ru+5.20+ site, Ru+5.20+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share faces with six equivalent BaO12 cuboctahedra and faces with two equivalent RuO6 octahedra. All Ru–O bond lengths are 2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Mn2+, and one Ru+5.20+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+5.20+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru+5.20+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+5.20+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Ba2+ atoms to form a mixture of distorted edge and corner-sharing ClBa5 trigonal bipyramids. In the second Cl1- site, Cl1- is bonded to five Ba2+ atoms to form a mixture of distorted edge and corner-sharing ClBa5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH10(ClO6)3 by Materials Project

(Cu(H2O)5)2O2(ClO4)6 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal P3_121 space group. The structure is zero-dimensional and consists of three copper pentahydrate molecules, three water molecules, and nine 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 1.46 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 1.48 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu5Se4(ClO6)2 by Materials Project

Cu5Se4(O6Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one CuO6 octahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one CuCl2O3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cu–O bond distances ranging from 1.92–2.42 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.41 Å. In the third Cu2+ site, Cu2+ is bonded to three O2- and two equivalent Cl1- atoms to form edge-sharing CuCl2O3 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.32 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Cu–Cl bond lengths. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one Se4+ atom. Cl1- is bonded in an L-shaped geometry to two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgS8N9(ClO6)2 by Materials Project

(NAgN)2N2(NS2)4(N2Cl)4(SO3)8 crystallizes in the tetragonal I-42d space group. The structure is zero-dimensional and consists of four ammonia molecules, sixteen sulfur trioxide molecules, eight N2Cl clusters, four NAgN clusters, and eight NS2 clusters. In each N2Cl cluster, N+4.56+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.50 Å. Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent N+4.56+ atoms. In each NAgN cluster, Ag1+ is bonded in a distorted linear geometry to two equivalent N+4.56+ atoms. Both Ag–N bond lengths are 2.07 Å. N+4.56+ is bonded in a single-bond geometry to one Ag1+ atom. In each NS2 cluster, N+4.56+ is bonded in a linear geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.53 Å. S2- is bonded in a distorted single-bond geometry to one N+4.56+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaH8(ClO6)2 by Materials Project

CaH8(O6Cl)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CaH8(O6Cl)2 ribbon oriented in the (0, -1, 1) direction. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.63 Å. There are seven 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. 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. 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. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the second O site, O is bonded in a water-like geometry to one Ca and two H atoms. The O–H bond length is 0.98 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 1.48 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.46 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.46 Å. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.46 Å. In the ninth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.46 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. There are two 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.

36 MATERIALS SCIENCE↗