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DOE OSTI2020

Materials Data on CaAl2Si2HO9 by Materials Project

(CaAl2Si2O9)2H2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of four hydrogen molecules and one CaAl2Si2O9 framework. In the CaAl2Si2O9 framework, Ca is bonded in a 5-coordinate geometry to five O atoms. There are four shorter (2.39 Å) and one longer (2.50 Å) Ca–O bond lengths. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.97 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Si atoms. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom.

36 MATERIALS SCIENCE↗
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Materials Data on KCaPHO4 by Materials Project

(KCaPO4)2H2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four hydrogen molecules and one KCaPO4 framework. In the KCaPO4 framework, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.10 Å. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.54 Å. P4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent Ca2+, and one P4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one P4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Ca2+, and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2H3OsN2O7 by Materials Project

(K2OsN2O7)2(H2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of twelve hydrogen molecules and one K2OsN2O7 framework. In the K2OsN2O7 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.87 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.02 Å. Os7+ is bonded to four O2- atoms to form distorted edge-sharing OsO4 trigonal pyramids. There are a spread of Os–O bond distances ranging from 1.77–1.97 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Os7+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Os7+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Os7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu(CO4)2 by Materials Project

CuO2(CO2)2O2 is Cyanogen Chloride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four carbon dioxide molecules; two hydrogen peroxide molecules; and two CuO2 ribbons oriented in the (1, 0, 0) direction. In each CuO2 ribbon, Cu is bonded in a linear geometry to two equivalent O atoms. Both Cu–O bond lengths are 1.82 Å. O is bonded in a distorted bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.39 Å.

36 MATERIALS SCIENCE↗
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Materials Data on TeH15C5NOF6 by Materials Project

H2C2NH5FCH2CF2HCH5TeOF3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen molecules, four C2NH5F clusters, four CH2CF2H clusters, and four CH5TeOF3 clusters. In each C2NH5F cluster, there are two inequivalent C+0.40- sites. In the first C+0.40- site, C+0.40- is bonded in a trigonal planar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.27 Å. There is one shorter (1.09 Å) and one longer (1.11 Å) C–H bond length. In the second C+0.40- site, C+0.40- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.45 Å. Both C–H bond lengths are 1.10 Å. N3- is bonded in a trigonal planar geometry to two C+0.40- and one H1+ atom. The N–H bond length is 1.50 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one N3- and one F1- atom. The H–F bond length is 1.03 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. F1- is bonded in a single-bond geometry to one H1+ atom. In each CH2CF2H cluster, there are two inequivalent C+0.40- sites. In the first C+0.40- site, C+0.40- is bonded in a distorted trigonal planar geometry to one C+0.40-, one H1+, and one F1- atom. The C–C bond length is 1.46 Å. The C–H bond length is 1.51 Å. The C–F bond length is 1.34 Å. In the second C+0.40- site, C+0.40- is bonded in a distorted water-like geometry to one C+0.40- and two H1+ atoms. There is one shorter (1.10 Å) and one longer (1.12 Å) C–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the second H1+ site, H1+ is bonded in a distorted linear geometry to one C+0.40- and one F1- atom. The H–F bond length is 1.05 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+0.40- atom. In each CH5TeOF3 cluster, C+0.40- is bonded in a tetrahedral geometry to two H1+, one O2-, and one F1- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.34 Å. The C–F bond length is 1.51 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Te2- atom. The H–Te bond length is 1.69 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two F1- atoms. There is one shorter (0.96 Å) and one longer (1.62 Å) H–F bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Te2- atom. The H–Te bond length is 1.67 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. Te2- is bonded in a distorted rectangular see-saw-like geometry to two H1+, one O2-, and one F1- atom. The Te–O bond length is 2.11 Å. The Te–F bond length is 2.06 Å. O2- is bonded in a distorted single-bond geometry to one C+0.40- and one Te2- atom. There are three 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 H1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one C+0.40- and one H1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on AlP(HO2)2 by Materials Project

AlPO4H2 is High (Orthorhombic) Tridymite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight hydrogen molecules and one AlPO4 framework. In the AlPO4 framework, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. There is two shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on H6W by Materials Project

(WH5)2H2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two hydrogen molecules and one WH5 sheet oriented in the (0, 0, 1) direction. In the WH5 sheet, W2+ is bonded in a 10-coordinate geometry to ten H+0.33- atoms. There are a spread of W–H bond distances ranging from 1.68–2.05 Å. There are five inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded in a bent 120 degrees geometry to two equivalent W2+ atoms. In the second H+0.33- site, H+0.33- is bonded in a water-like geometry to two equivalent W2+ atoms. In the third H+0.33- site, H+0.33- is bonded in a water-like geometry to two equivalent W2+ atoms. In the fourth H+0.33- site, H+0.33- is bonded in a single-bond geometry to one W2+ atom. In the fifth H+0.33- site, H+0.33- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on K4TmP8H18(NO2)8 by Materials Project

K4TmP8H12(NO2)8(H2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of twenty-four hydrogen molecules and one K4TmP8H12(NO2)8 framework. In the K4TmP8H12(NO2)8 framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four H+0.89+ and two equivalent O2- atoms to form KH4O2 octahedra that share corners with two equivalent PN2O2 tetrahedra. There are two shorter (2.77 Å) and two longer (2.78 Å) K–H bond lengths. Both K–O bond lengths are 2.62 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four H+0.89+ and two equivalent O2- atoms. There are two shorter (2.84 Å) and two longer (3.06 Å) K–H bond lengths. Both K–O bond lengths are 2.72 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to one N3-, three H+0.89+, and three O2- atoms. The K–N bond length is 3.29 Å. There are a spread of K–H bond distances ranging from 2.97–3.11 Å. There are a spread of K–O bond distances ranging from 2.61–2.85 Å. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.28–2.52 Å. There are four inequivalent P+4.12+ sites. In the first P+4.12+ site, P+4.12+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. Both P–N bond lengths are 1.65 Å. There is one shorter (1.50 Å) and one longer (1.54 Å) P–O bond length. In the second P+4.12+ site, P+4.12+ is bonded to two N3- and two O2- atoms to form PN2O2 tetrahedra that share a cornercorner with one KH4O2 octahedra and corners with two PN2O2 tetrahedra. The corner-sharing octahedral tilt angles are 52°. Both P–N bond lengths are 1.65 Å. There is one shorter (1.51 Å) and one longer (1.54 Å) P–O bond length. In the third P+4.12+ site, P+4.12+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. Both P–N bond lengths are 1.65 Å. There is one shorter (1.49 Å) and one longer (1.54 Å) P–O bond length. In the fourth P+4.12+ site, P+4.12+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.64 Å) and one longer (1.66 Å) P–N bond length. There is one shorter (1.50 Å) and one longer (1.55 Å) P–O bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two P+4.12+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two P+4.12+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to one K1+ and two P+4.12+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two P+4.12+ atoms. There are six inequivalent H+0.89+ sites. In the first H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one K1+ atom. In the second H+0.89+ site, H+0.89+ is bonded in a distorted single-bond geometry to one K1+ atom. In the third H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to two K1+ atoms. In the fourth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one K1+ atom. In the fifth H+0.89+ site, H+0.89+ is bonded in a distorted single-bond geometry to one K1+ atom. In the sixth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one K1+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tm3+ and one P+4.12+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Tm3+, and one P+4.12+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Tm3+, and one P+4.12+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Tm3+, and one P+4.12+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P+4.12+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P+4.12+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one P+4.12+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P+4.12+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Al2HPb(CO5)2 by Materials Project

(Al2Pb(CO5)2)2H2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four hydrogen molecules and one Al2Pb(CO5)2 framework. In the Al2Pb(CO5)2 framework, Al is bonded to six O atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–1.99 Å. Pb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Pb–O bond distances ranging from 2.41–2.57 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one C atom. In the second O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the third O site, O is bonded in a single-bond geometry to one C atom. In the fourth O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the fifth O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to one Pb and one C atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Al and one Pb atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Al, one Pb, and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3SiH14CSO10 by Materials Project

Ca3SiCO7(H2)3H8SO3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional and consists of six hydrogen molecules, two H8SO3 clusters, and one Ca3SiCO7 framework. In each H8SO3 cluster, there are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.34 Å. In the second H1+ site, H1+ is bonded in a trigonal planar geometry to three equivalent H1+ atoms. All H–H bond lengths are 1.22 Å. In the third H1+ site, H1+ is bonded in a 1-coordinate geometry to one H1+ and one O2- atom. The H–H bond length is 0.81 Å. The H–O bond length is 1.75 Å. In the fourth H1+ site, H1+ is bonded in an L-shaped geometry to two H1+ atoms. S2- is bonded in a tetrahedral geometry to one H1+ and three equivalent O2- atoms. All S–O bond lengths are 1.48 Å. O2- is bonded in a single-bond geometry to one H1+ and one S2- atom. In the Ca3SiCO7 framework, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.41 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.66 Å. C2- is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one C2- atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BrO4 by Materials Project

BrO4 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two hydrobromic acid molecules, four hydrogen peroxide molecules, two hypobromous acid molecules, and two trioxidane molecules.

36 MATERIALS SCIENCE↗
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Materials Data on KH2C4N3O4 by Materials Project

KC3N2O3CNOH2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight hydrogen molecules; one KC3N2O3 sheet oriented in the (0, 0, 1) direction; and four ~{n}-methylidenehydroxylamine molecules. In the KC3N2O3 sheet, K1+ is bonded in a distorted trigonal pyramidal geometry to one N3- and three O2- atoms. The K–N bond length is 2.79 Å. There are one shorter (2.64 Å) and two longer (2.69 Å) K–O bond lengths. There are three inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a distorted bent 150 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.30 Å. The C–O bond length is 1.23 Å. In the second C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.25 Å. In the third C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.31 Å. The C–O bond length is 1.24 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to one K1+ and two C+3.50+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C+3.50+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+3.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+3.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one C+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P(H2I)2 by Materials Project

P(H2)2(I)2 crystallizes in the tetragonal P4/nmm space group. The structure is zero-dimensional and consists of sixteen hydrogen molecules, four iodine molecules, and four phosphine molecules.

36 MATERIALS SCIENCE↗
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Materials Data on Cd3H8(SO4)3 by Materials Project

Cd3H4(SO4)3(H2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of sixteen hydrogen molecules and one Cd3H4(SO4)3 framework. In the Cd3H4(SO4)3 framework, there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to one H1+ and four O2- atoms to form CdHO4 trigonal bipyramids that share corners with four SO4 tetrahedra. The Cd–H bond length is 1.85 Å. There are a spread of Cd–O bond distances ranging from 2.21–2.28 Å. In the second Cd2+ site, Cd2+ is bonded to two equivalent H1+ and four O2- atoms to form distorted CdH2O4 octahedra that share corners with four equivalent SO4 tetrahedra. Both Cd–H bond lengths are 2.26 Å. There are two shorter (2.16 Å) and two longer (2.29 Å) Cd–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cd2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cd2+ atom. There are two inequivalent S+3.33+ sites. In the first S+3.33+ site, S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CdHO4 trigonal bipyramids. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. In the second S+3.33+ site, S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CdH2O4 octahedra and corners with two equivalent CdHO4 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S+3.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S+3.33+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one S+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTeH3(S2O3)2 by Materials Project

(BaH2Te(S2O3)2)2H2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrogen molecules and two BaH2Te(S2O3)2 ribbons oriented in the (0, 1, 0) direction. In each BaH2Te(S2O3)2 ribbon, Ba2+ is bonded in a 5-coordinate geometry to two H1+ and five O2- atoms. There are one shorter (3.03 Å) and one longer (3.07 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.64–2.81 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ atom. Te1- is bonded in a distorted T-shaped geometry to two S2+ and one O2- atom. There are one shorter (2.40 Å) and one longer (2.42 Å) Te–S bond lengths. The Te–O bond length is 2.91 Å. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.49 Å. In the third S2+ site, S2+ is bonded in a single-bond geometry to one Te1- atom. In the fourth S2+ site, S2+ is bonded in a single-bond geometry to one Te1- atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Te1- and one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al3H by Materials Project

(Al)6H2 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two hydrogen molecules and one Al framework. In the Al framework, there are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to four equivalent Al atoms. All Al–Al bond lengths are 2.67 Å. In the second Al site, Al is bonded in a body-centered cubic geometry to eight equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KZn(H2Br)3 by Materials Project

KZnH4Br3H2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen molecules and one KZnH4Br3 framework. In the KZnH4Br3 framework, K1+ is bonded to six Br1- atoms to form a mixture of distorted corner and edge-sharing KBr6 pentagonal pyramids. There are a spread of K–Br bond distances ranging from 3.45–3.76 Å. Zn2+ is bonded in a trigonal planar geometry to three Br1- atoms. There are two shorter (2.34 Å) and one longer (2.39 Å) Zn–Br bond lengths. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one Br1- atom. The H–Br bond length is 2.38 Å. In the second H site, H is bonded in a distorted bent 120 degrees geometry to one H and one Br1- atom. The H–H bond length is 1.10 Å. The H–Br bond length is 2.77 Å. In the third H site, H is bonded in a single-bond geometry to one H atom. The H–H bond length is 0.84 Å. In the fourth H site, H is bonded in a linear geometry to two H atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Zn2+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Zn2+ atom. In the third Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to one K1+, one Zn2+, and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrBiBr5O8 by Materials Project

(SrO7Br2)2(Bi)2O2(Br)6 crystallizes in the orthorhombic Pbam space group. The structure is zero-dimensional and consists of four bismuth molecules, twelve hydrobromic acid molecules, two hydrogen peroxide molecules, and two SrO7Br2 clusters. In each SrO7Br2 cluster, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–2.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Br+2.60+ atoms. Both O–Br bond lengths are 2.06 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and one O2- atom. The O–O bond length is 1.25 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one O2- atom. The O–O bond length is 1.29 Å. Br+2.60+ is bonded in a single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗