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DOE OSTI2020

Materials Data on Ba6Ru2Pt(ClO6)2 by Materials Project

Ba6Ru2Pt(O6Cl)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three 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 3.18 Å. In the second 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 RuO6 octahedra, and faces with three equivalent PtO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ba–O bond distances ranging from 2.96–3.17 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three equivalent O2- and four equivalent Cl1- atoms. All Ba–O bond lengths are 2.56 Å. There are one shorter (3.24 Å) and three longer (3.52 Å) Ba–Cl bond lengths. Ru5+ 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 PtO6 octahedra. There are three shorter (1.89 Å) and three longer (2.13 Å) Ru–O bond lengths. Pt4+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share faces with six equivalent BaO12 cuboctahedra and faces with two equivalent RuO6 octahedra. All Pt–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru5+, and one Pt4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru5+ atom. 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 K5NaS4(ClO6)2 by Materials Project

K5NaS4(O6Cl)2 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted q4 geometry to eight equivalent O2- and two equivalent Cl1- atoms. All K–O bond lengths are 3.26 Å. Both K–Cl bond lengths are 3.11 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of K–O bond distances ranging from 2.91–3.26 Å. Both K–Cl bond lengths are 3.19 Å. Na1+ is bonded in an octahedral geometry to four equivalent O2- and two equivalent Cl1- atoms. All Na–O bond lengths are 2.39 Å. Both Na–Cl bond lengths are 2.78 Å. S5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Na1+, and one S5+ atom. Cl1- is bonded to five K1+ and one Na1+ atom to form distorted corner-sharing ClK5Na octahedra. The corner-sharing octahedra tilt angles range from 0–28°.

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Materials Data on Ba6Nb2Ir(ClO6)2 by Materials Project

Ba6Nb2Ir(O6Cl)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three equivalent O2- and four equivalent Cl1- atoms. All Ba–O bond lengths are 2.57 Å. There are one shorter (3.21 Å) and three longer (3.58 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.65 Å) and six longer (3.07 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.18 Å. In the third 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 NbO6 octahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent NbO6 octahedra, and faces with three equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ba–O bond distances ranging from 3.00–3.12 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. There are three shorter (1.90 Å) and three longer (2.24 Å) Nb–O bond lengths. Ir4+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share faces with six equivalent BaO12 cuboctahedra and faces with two equivalent NbO6 octahedra. All Ir–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Nb5+, and one Ir4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb5+ atom. Cl1- is bonded to five Ba2+ atoms to form a mixture of distorted corner and edge-sharing ClBa5 trigonal bipyramids.

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Materials Data on Ba6Ru3(ClO6)2 by Materials Project

Ba6Ru3Cl2O12 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three equivalent O2- and four equivalent Cl1- atoms. All Ba–O bond lengths are 2.57 Å. There are one shorter (3.22 Å) and three longer (3.53 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.69 Å) and six longer (2.99 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.15 Å. In the third 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 2.96–3.07 Å. There are two inequivalent Ru+4.67+ sites. In the first Ru+4.67+ site, Ru+4.67+ 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 (1.91 Å) and three longer (2.10 Å) Ru–O bond lengths. In the second Ru+4.67+ site, Ru+4.67+ 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 two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru+4.67+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.67+ atoms. Cl1- is bonded to five Ba2+ atoms to form a mixture of distorted edge and corner-sharing ClBa5 trigonal bipyramids.

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Materials Data on MgH24C6N12(ClO6)2 by Materials Project

MgC6H24(N2O)6(ClO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ClO3 clusters and two MgC6H24(N2O)6 clusters. In each ClO3 cluster, there are three 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 1.50 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.51 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.51 Å. Cl1- is bonded in a trigonal non-coplanar geometry to three O2- atoms. In each MgC6H24(N2O)6 cluster, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.10 Å) and two longer (2.13 Å) Mg–O bond lengths. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N2- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.28 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N2- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.27 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N2- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.27 Å. There are six inequivalent N2- sites. In the first N2- site, N2- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the second N2- site, N2- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N2- site, N2- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N2- site, N2- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fifth N2- site, N2- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.01 Å. In the sixth N2- site, N2- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C4+ atom.

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DOE OSTI2020

Materials Data on NiH12(ClO6)2 by Materials Project

NiO6(H2O)6Cl2 crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules, twenty-four water molecules, and four NiO6 clusters. In each NiO6 cluster, Ni is bonded in a hexagonal planar geometry to six equivalent O atoms. All Ni–O bond lengths are 1.79 Å. O is bonded in a distorted single-bond geometry to one Ni atom.

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Materials Data on MgH8(ClO6)2 by Materials Project

MgH8(O6Cl)2 is alpha structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two MgH8(O6Cl)2 clusters. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent ClO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.14 Å. 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 one O atom. The H–O bond length is 0.97 Å. There are five 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 bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.48 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 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 distorted trigonal planar geometry to one Mg and two equivalent H atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 46°.

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Materials Data on MgH8(ClO6)2 by Materials Project

MgH8(O6Cl)2 is alpha structured and crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of two MgH8(O6Cl)2 clusters. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent ClO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.18 Å. There are four 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 0.98 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Mg and two H atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.50 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent 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 1.47 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 55°.

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Materials Data on Co5Te4(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

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Materials Data on Fe7Sb3P3(ClO6)3 by Materials Project

Fe7Sb3P3(O6Cl)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- and one Cl1- atom to form distorted FeClO5 octahedra that share corners with three PO4 tetrahedra and edges with three FeClO5 octahedra. There are a spread of Fe–O bond distances ranging from 2.11–2.28 Å. The Fe–Cl bond length is 2.48 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- and one Cl1- atom to form distorted FeClO5 octahedra that share corners with three equivalent PO4 tetrahedra and edges with three FeClO5 octahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.24 Å. The Fe–Cl bond length is 2.50 Å. In the third Fe3+ site, Fe3+ is bonded to five O2- and one Cl1- atom to form distorted FeClO5 octahedra that share corners with three PO4 tetrahedra and edges with three FeClO5 octahedra. There are a spread of Fe–O bond distances ranging from 2.12–2.28 Å. The Fe–Cl bond length is 2.47 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and faces with two equivalent FeO6 octahedra. There are one shorter (2.11 Å) and five longer (2.12 Å) Fe–O bond lengths. There are two inequivalent Sb1+ sites. In the first Sb1+ site, Sb1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.09 Å) and two longer (2.15 Å) Sb–O bond lengths. In the second Sb1+ site, Sb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.17 Å) Sb–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with eight FeClO5 octahedra. The corner-sharing octahedra tilt angles range from 34–56°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with eight FeClO5 octahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Fe3+ and two equivalent Sb1+ atoms to form a mixture of corner and edge-sharing OFe2Sb2 tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded to two equivalent Fe3+ and two equivalent Sb1+ atoms to form a mixture of distorted corner and edge-sharing OFe2Sb2 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded to two Fe3+ and two equivalent Sb1+ atoms to form a mixture of corner and edge-sharing OFe2Sb2 tetrahedra. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Fe3+ and one P5+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Fe3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Fe3+ atoms.

36 MATERIALS SCIENCE↗

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Materials Data on Ba4NaAl2B8(ClO6)3 by Materials Project

NaBa4Al2B8O18Cl3 crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Na1+ is bonded to four equivalent O2- and one Cl1- atom to form distorted NaClO4 square pyramids that share edges with two equivalent BO4 tetrahedra. All Na–O bond lengths are 2.59 Å. The Na–Cl bond length is 2.68 Å. Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.30 Å. There are a spread of Ba–Cl bond distances ranging from 3.15–3.43 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two BO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and a cornercorner with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one BO4 tetrahedra, and an edgeedge with one NaClO4 square pyramid. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ba2+, and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Al3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Al3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two B3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Ba2+ atoms to form distorted edge-sharing ClBa4 tetrahedra. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Na1+ and four equivalent Ba2+ atoms.

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Materials Data on Ba4NaGa2B8(ClO6)3 by Materials Project

NaBa4Ga2B8(O6Cl)3 crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Na1+ is bonded to four equivalent O2- and one Cl1- atom to form distorted NaClO4 square pyramids that share edges with two equivalent BO4 tetrahedra. All Na–O bond lengths are 2.62 Å. The Na–Cl bond length is 2.71 Å. Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.27 Å. There are a spread of Ba–Cl bond distances ranging from 3.15–3.45 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two BO4 tetrahedra. All Ga–O bond lengths are 1.86 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and a cornercorner with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra, a cornercorner with one BO4 tetrahedra, and an edgeedge with one NaClO4 square pyramid. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Ga3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ba2+, and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Ga3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ga3+, and one B3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Na1+ and four equivalent Ba2+ atoms. In the second Cl1- site, Cl1- is bonded to four equivalent Ba2+ atoms to form distorted edge-sharing ClBa4 tetrahedra.

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Materials Data on AgS8N9(ClO6)2 by Materials Project

(NAgN)2N2(NS2)4(N2S2O6Cl)4 crystallizes in the tetragonal I-42d space group. The structure is zero-dimensional and consists of four ammonia molecules, eight N2S2O6Cl clusters, four NAgN clusters, and eight NS2 clusters. In each N2S2O6Cl cluster, N+4.56+ is bonded in a distorted bent 150 degrees geometry to one S2- and one Cl1- atom. The N–S bond length is 1.80 Å. The N–Cl bond length is 1.55 Å. S2- is bonded in a distorted tetrahedral geometry to one N+4.56+ and three O2- atoms. There is two shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. Cl1- is bonded in a bent 150 degrees geometry to two equivalent N+4.56+ atoms. In each NAgN cluster, Ag1+ is bonded in a linear geometry to two equivalent N+4.56+ atoms. Both Ag–N bond lengths are 2.09 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 1.50 Å. S2- is bonded in a distorted single-bond geometry to one N+4.56+ atom.

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Materials Data on Ni(ClO6)2 by Materials Project

NiO6(ClO3)2 crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight ClO3 clusters and four NiO6 clusters. In each ClO3 cluster, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.51 Å. Cl is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. In each NiO6 cluster, Ni is bonded in an octahedral geometry to six equivalent O atoms. All Ni–O bond lengths are 1.92 Å. O is bonded in a single-bond geometry to one Ni atom.

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DOE OSTI2020

Materials Data on NiH12(ClO6)2 by Materials Project

Ni(H2O)6(ClO3)2 crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four nsvfpfuroxfzjs-uhfffaoysa-n molecules and eight ClO3 clusters. In each ClO3 cluster, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.51 Å. Cl is bonded in a trigonal non-coplanar geometry to three equivalent O atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni5Te4(ClO6)2 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ClO6 by Materials Project

O2ClO4 is Silicon tetrafluoride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four oxygen 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 1.45 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. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MgH12(ClO6)2 by Materials Project

Mg(H2O)6(ClO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two magnesium;hexahydrate molecules and four ClO3 clusters. In each ClO3 cluster, there are three 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 1.51 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Cl atom. The O–Cl bond length is 1.51 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.51 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗