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DOE OSTI2020

Materials Data on GaCl3 by Materials Project

GaCl3 is Copper structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one GaCl3 cluster. Ga3+ is bonded to four Cl1- atoms to form edge-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.12–2.34 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ga3+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH4(BrO)2 by Materials Project

(ZnBr3)2Zn(H2O)6 crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two ZnBr3 clusters and two zinc hexahydrate molecules. In each ZnBr3 cluster, Zn2+ is bonded to four Br1- atoms to form edge-sharing ZnBr4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.48 Å) Zn–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReTe5O6F25 by Materials Project

ReTe5O6F25 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ReTe5O6F25 clusters. Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with five TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 33–42°. There are a spread of Re–O bond distances ranging from 1.72–2.01 Å. There are five inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one ReO6 octahedra. The corner-sharing octahedral tilt angles are 36°. The Te–O bond length is 1.90 Å. There is one shorter (1.87 Å) and four longer (1.88 Å) Te–F bond length. In the second Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one ReO6 octahedra. The corner-sharing octahedral tilt angles are 40°. The Te–O bond length is 1.93 Å. There is four shorter (1.87 Å) and one longer (1.88 Å) Te–F bond length. In the third Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one ReO6 octahedra. The corner-sharing octahedral tilt angles are 33°. The Te–O bond length is 1.94 Å. There is one shorter (1.86 Å) and four longer (1.87 Å) Te–F bond length. In the fourth Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one ReO6 octahedra. The corner-sharing octahedral tilt angles are 33°. The Te–O bond length is 1.93 Å. There is two shorter (1.86 Å) and three longer (1.87 Å) Te–F bond length. In the fifth Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one ReO6 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.93 Å. There is four shorter (1.87 Å) and one longer (1.88 Å) Te–F bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Te6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Te6+ atom. There are twenty-five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twenty-first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twenty-second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twenty-third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twenty-fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twenty-fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf(ClO4)4 by Materials Project

Hf(O4Cl)4 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four Hf(O4Cl)4 clusters. Hf is bonded to eight O atoms to form distorted HfO8 hexagonal bipyramids that share edges with four ClO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.19–2.22 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 1.42 Å. In the second O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.55 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fourth O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.53 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the sixth O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.53 Å. In the seventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.41 Å. In the ninth O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.54 Å. In the tenth O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.53 Å. In the eleventh O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.54 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the thirteenth O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.54 Å. In the fourteenth O site, O is bonded in a water-like geometry to one Hf and one Cl atom. The O–Cl bond length is 1.53 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one HfO8 hexagonal bipyramid. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one HfO8 hexagonal bipyramid. In the third Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one HfO8 hexagonal bipyramid. In the fourth Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one HfO8 hexagonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaTeCl9 by Materials Project

TaTeCl9 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four TaTeCl9 clusters. Ta5+ is bonded to six Cl1- atoms to form TaCl6 octahedra that share a cornercorner with one TeCl6 octahedra and an edgeedge with one TeCl6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ta–Cl bond distances ranging from 2.29–2.51 Å. Te4+ is bonded to six Cl1- atoms to form distorted TeCl6 octahedra that share a cornercorner with one TaCl6 octahedra and an edgeedge with one TaCl6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Te–Cl bond distances ranging from 2.33–3.27 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Ta5+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Ta5+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ta5+ and one Te4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbTeCl9 by Materials Project

NbTeCl9 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four NbTeCl9 clusters. Nb5+ is bonded to six Cl1- atoms to form NbCl6 octahedra that share a cornercorner with one TeCl6 octahedra and an edgeedge with one TeCl6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Nb–Cl bond distances ranging from 2.30–2.54 Å. Te4+ is bonded to six Cl1- atoms to form distorted TeCl6 octahedra that share a cornercorner with one NbCl6 octahedra and an edgeedge with one NbCl6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Te–Cl bond distances ranging from 2.34–3.26 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to one Nb5+ and one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Nb5+ and one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the ninth Cl1- site, Cl1- is bonded in a water-like geometry to one Nb5+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn2H12(BrO)6 by Materials Project

Mg(H2O)6(ZnBr3)2 crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two magnesium;hexahydrate molecules and two ZnBr3 clusters. In each ZnBr3 cluster, Zn2+ is bonded to four Br1- atoms to form edge-sharing ZnBr4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.49 Å) Zn–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P3H18OsC6(SO)6 by Materials Project

OsC6P3H18(SO)6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four OsC6P3H18(SO)6 clusters. Os1- is bonded to six S2- atoms to form OsS6 octahedra that share edges with three PS2O2 tetrahedra. There are a spread of Os–S bond distances ranging from 2.37–2.49 Å. There are three inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the second C+1.33- site, C+1.33- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the third C+1.33- site, C+1.33- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two S2- and two O2- atoms to form distorted PS2O2 tetrahedra that share corners with two CH3O tetrahedra and an edgeedge with one OsS6 octahedra. There are one shorter (2.01 Å) and one longer (2.03 Å) P–S bond lengths. Both P–O bond lengths are 1.61 Å. In the second P5+ site, P5+ is bonded to two equivalent S2- and two equivalent O2- atoms to form distorted PS2O2 tetrahedra that share corners with two equivalent CH3O tetrahedra and an edgeedge with one OsS6 octahedra. Both P–S bond lengths are 2.03 Å. Both P–O bond lengths are 1.61 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Os1- and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Os1- and one P5+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one Os1- and one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C+1.33- and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C+1.33- and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one C+1.33- and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P3H18RuC6(SO)6 by Materials Project

RuC6P3H18(SO)6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four RuC6P3H18(SO)6 clusters. Ru5+ is bonded to six S2- atoms to form RuS6 octahedra that share edges with three PS2O2 tetrahedra. There are a spread of Ru–S bond distances ranging from 2.38–2.50 Å. There are three inequivalent C+2.33- sites. In the first C+2.33- site, C+2.33- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.46 Å. In the second C+2.33- site, C+2.33- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.46 Å. In the third C+2.33- site, C+2.33- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.46 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two S2- and two O2- atoms to form distorted PS2O2 tetrahedra that share corners with two CH3O tetrahedra and an edgeedge with one RuS6 octahedra. There are one shorter (2.00 Å) and one longer (2.02 Å) P–S bond lengths. Both P–O bond lengths are 1.61 Å. In the second P5+ site, P5+ is bonded to two equivalent S2- and two equivalent O2- atoms to form distorted PS2O2 tetrahedra that share corners with two equivalent CH3O tetrahedra and an edgeedge with one RuS6 octahedra. Both P–S bond lengths are 2.02 Å. Both P–O bond lengths are 1.61 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Ru5+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Ru5+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one Ru5+ and one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C+2.33- and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C+2.33- and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one C+2.33- and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2B12H26O7 by Materials Project

Li2(H2O)7(BH)12 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of forty-eight boranediylradical molecules and four Li2(H2O)7 clusters. In each Li2(H2O)7 cluster, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. There are four inequivalent H+0.92+ sites. In the first H+0.92+ site, H+0.92+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H+0.92+ site, H+0.92+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H+0.92+ site, H+0.92+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H+0.92+ site, H+0.92+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Li1+ and two equivalent H+0.92+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent H+0.92+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two H+0.92+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrH12C2(NF)6 by Materials Project

ZrF6(CN3H6)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four guanidinium molecules and one ZrF6 cluster. In the ZrF6 cluster, Zr4+ is bonded to seven F1- atoms to form edge-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.03–2.22 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH18C4SN8O9 by Materials Project

MgC4N8H18SO9 is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four MgC4N8H18SO9 clusters. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. There are four 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 (1.37 Å) C–N bond length. The C–O bond length is 1.27 Å. In the second 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 1.28 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 1.28 Å. In the fourth 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. There are eight inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. 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. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. 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 1.02 Å. In the sixth 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 seventh 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 eighth 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 eighteen 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 0.99 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 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. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are nine 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 distorted bent 150 degrees geometry to one Mg2+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbTe6H12C4N(OF5)6 by Materials Project

N(CH3)4SbTe6(OF5)6 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and four SbTe6(OF5)6 clusters. In each SbTe6(OF5)6 cluster, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There is four shorter (1.99 Å) and two longer (2.00 Å) Sb–O bond length. There are three inequivalent Te2+ sites. In the first Te2+ site, Te2+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 43°. The Te–O bond length is 1.89 Å. There is two shorter (1.87 Å) and three longer (1.88 Å) Te–F bond length. In the second Te2+ site, Te2+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 39°. The Te–O bond length is 1.87 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the third Te2+ site, Te2+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 38°. The Te–O bond length is 1.88 Å. All Te–F bond lengths are 1.88 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te2+ atom. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H18RuN5(ClO)2 by Materials Project

(RuN5H15O)2(H2O)2(HCl)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, four hydrochloric acid molecules, four water molecules, and two RuN5H15O clusters. In each RuN5H15O cluster, Ru3+ is bonded to six N3- atoms to form edge-sharing RuN6 octahedra. There are a spread of Ru–N bond distances ranging from 2.03–2.17 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to two equivalent Ru3+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru3+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.09 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fifth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.65 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted single-bond geometry to two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2H24(IN3)3 by Materials Project

Cr2(N3H8)3(I)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of six hydriodic acid molecules and two Cr2(N3H8)3 clusters. In each Cr2(N3H8)3 cluster, Cr3+ is bonded to six N3- atoms to form face-sharing CrN6 octahedra. There are three shorter (2.05 Å) and three longer (2.13 Å) Cr–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to two equivalent Cr3+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.02 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2GeH16Se3O8 by Materials Project

Na2(H2O)7GeSe3H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules; two GeSe3 clusters; and one Na2(H2O)7 sheet oriented in the (1, 0, 0) direction. In each GeSe3 cluster, Ge4+ is bonded to four Se2- atoms to form edge-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.34–2.47 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one Ge4+ atom. In the second Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent Ge4+ atoms. In the third Se2- site, Se2- is bonded in a single-bond geometry to one Ge4+ atom. In the Na2(H2O)7 sheet, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of corner and face-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are a spread of Na–O bond distances ranging from 2.37–2.51 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of corner and face-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are a spread of Na–O bond distances ranging from 2.37–2.56 Å. There are fourteen 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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. In the seventh 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 eighth 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 ninth 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 tenth 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 eleventh 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 twelfth 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 thirteenth 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 fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdRe2H16C4S4(NO)8 by Materials Project

Re2CdC4H16S4(NO)8 is beta Polonium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Re2CdC4H16S4(NO)8 clusters. Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share a cornercorner with one CdS4O2 octahedra. The corner-sharing octahedral tilt angles are 38°. There is three shorter (1.75 Å) and one longer (1.77 Å) Re–O bond length. Cd2+ is bonded to four S2- and two equivalent O2- atoms to form CdS4O2 octahedra that share corners with two equivalent ReO4 tetrahedra. There are two shorter (2.67 Å) and two longer (2.74 Å) Cd–S bond lengths. Both Cd–O bond lengths are 2.43 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.73 Å. There are four inequivalent N3- sites. In the first N3- site, N3- 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 second N3- site, N3- 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 N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one Cd2+ and one C4+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to one Cd2+ and one C4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Cd2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaB3H13O12 by Materials Project

CaB3(HO)11H2O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four water molecules and two CaB3(HO)11 clusters. In each CaB3(HO)11 cluster, Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share a cornercorner with one BO4 tetrahedra, an edgeedge with one CaO8 hexagonal bipyramid, and edges with three BO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.61 Å. 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 BO4 tetrahedra and edges with two equivalent CaO8 hexagonal bipyramids. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CaO8 hexagonal bipyramid, a cornercorner with one BO4 tetrahedra, and an edgeedge with one CaO8 hexagonal bipyramid. There are a spread of B–O bond distances ranging from 1.46–1.52 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 1.36–1.40 Å. There are eleven 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 0.99 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 1.00 Å. In the fifth 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 sixth 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 seventh 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 eighth 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 ninth 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 tenth 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 eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one B3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.

36 MATERIALS SCIENCE↗