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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 1.81 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.

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Materials Data on Na2Cr2H2O7 by Materials Project

Na2Cr2O7H2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of eight hydrogen molecules and one Na2Cr2O7 framework. In the Na2Cr2O7 framework, there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with five CrO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.24–2.53 Å. In the second Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.34 Å. In the third Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.39 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with five CrO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.43 Å. There are four inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra and corners with two NaO4 trigonal pyramids. There are a spread of Cr–O bond distances ranging from 1.63–1.79 Å. In the second Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra and a cornercorner with one NaO4 trigonal pyramid. There are a spread of Cr–O bond distances ranging from 1.62–1.80 Å. In the third Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra and corners with three NaO4 trigonal pyramids. There are a spread of Cr–O bond distances ranging from 1.62–1.81 Å. In the fourth Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra and corners with four NaO4 trigonal pyramids. There is three shorter (1.63 Å) and one longer (1.80 Å) Cr–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Cr5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Cr5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two Cr5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Cr5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Cr5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Cr5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Cr5+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two Cr5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Cr5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Cr5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Cr5+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one Cr5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Cr5+ atom.

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Materials Data on Na2ZnH3Cl4 by Materials Project

(Na2ZnCl4)2(H2)3 crystallizes in the trigonal P31m space group. The structure is two-dimensional and consists of three hydrogen molecules and one Na2ZnCl4 sheet oriented in the (0, 0, 1) direction. In the Na2ZnCl4 sheet, Na is bonded in a trigonal non-coplanar geometry to three equivalent Cl atoms. All Na–Cl bond lengths are 2.65 Å. Zn is bonded in a tetrahedral geometry to four Cl atoms. There are one shorter (2.22 Å) and three longer (2.33 Å) Zn–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Zn atom. In the second Cl site, Cl is bonded in a trigonal non-coplanar geometry to two equivalent Na and one Zn atom.

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Materials Data on GeH4 by Materials Project

GeH4 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two hydrogen molecules and one GeH2 sheet oriented in the (0, 0, 1) direction. In the GeH2 sheet, Ge2+ is bonded in a square co-planar geometry to four equivalent H+0.50- atoms. All Ge–H bond lengths are 1.79 Å. H+0.50- is bonded in a linear geometry to two equivalent Ge2+ atoms.

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Materials Data on NaB10H3Pb4O21 by Materials Project

(NaB10Pb4O21)2(H2)3 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional and consists of four hydrogen molecules and one NaB10Pb4O21 framework. In the NaB10Pb4O21 framework, Na1+ is bonded to seven O2- atoms to form distorted NaO7 hexagonal pyramids that share edges with two equivalent BO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.43–2.62 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two BO4 tetrahedra and an edgeedge with one NaO7 hexagonal pyramid. There are a spread of B–O bond distances ranging from 1.47–1.52 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the fourth 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 1.35–1.39 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–3.11 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.84 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, two B3+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two equivalent Pb2+, and two equivalent O2- atoms. Both O–O bond lengths are 2.24 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Pb2+, and one O2- atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, two B3+, and one Pb2+ atom.

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Materials Data on H2 by Materials Project

H2 is Cubic alpha N2-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight hydrogen molecules. H is bonded in a single-bond geometry to one H atom. The H–H bond length is 0.75 Å.

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Materials Data on Fe2H3F2 by Materials Project

Fe2HF2H2 is Tenorite-like structured and crystallizes in the tetragonal P4/n space group. The structure is zero-dimensional and consists of eight hydrogen molecules and four Fe2HF2 clusters. In each Fe2HF2 cluster, Fe+2.50+ is bonded in a single-bond geometry to one F1- atom. The Fe–F bond length is 2.02 Å. H1- is bonded in a linear geometry to two equivalent F1- atoms. Both H–F bond lengths are 1.14 Å. F1- is bonded in a linear geometry to one Fe+2.50+ and one H1- atom.

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Materials Data on Cr2NiH20(NO7)2 by Materials Project

NiH2(CrNHO4)2(H2)4(H2O2)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydrogen molecules, two nickel dihydride molecules, four water molecules, eight water molecules, and four CrNHO4 clusters. In each CrNHO4 cluster, Cr6+ is bonded in a 3-coordinate geometry to one N3- and four O2- atoms. The Cr–N bond length is 1.86 Å. There are a spread of Cr–O bond distances ranging from 1.60–2.02 Å. N3- is bonded in a distorted L-shaped geometry to one Cr6+ and one O2- atom. The N–O bond length is 1.24 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cr6+ and one N3- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr6+ and one H1+ atom.

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Materials Data on Hg2P2H6O7 by Materials Project

Hg2P2H2O7(H2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four hydrogen molecules and one Hg2P2H2O7 sheet oriented in the (0, 0, 1) direction. In the Hg2P2H2O7 sheet, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–3.02 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to one H and three O2- atoms. The Hg–H bond length is 1.60 Å. There are a spread of Hg–O bond distances ranging from 2.15–2.68 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.66 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one Hg2+ atom. In the second H site, H is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Hg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Hg2+ and one P5+ atom.

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Materials Data on Np2CoH8F10 by Materials Project

(NpF5)2CoH6H2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen molecules; two CoH6 clusters; and one NpF5 sheet oriented in the (0, 0, 1) direction. In each CoH6 cluster, Co2+ is bonded in an octahedral geometry to six H+0.25+ atoms. There is two shorter (1.53 Å) and four longer (1.57 Å) Co–H bond length. There are three inequivalent H+0.25+ sites. In the first H+0.25+ site, H+0.25+ is bonded in a 2-coordinate geometry to one Co2+ and one H+0.25+ atom. The H–H bond length is 0.90 Å. In the second H+0.25+ site, H+0.25+ is bonded in a single-bond geometry to one Co2+ atom. In the third H+0.25+ site, H+0.25+ is bonded in a 2-coordinate geometry to one Co2+ and one H+0.25+ atom. In the NpF5 sheet, Np3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Np–F bond distances ranging from 2.05–2.56 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Np3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Np3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Np3+ atoms. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Np3+ atoms. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Np3+ atoms.

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Materials Data on H5CSO5F3 by Materials Project

(CF3)2(H2O)4(HSO2)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four fluoroform molecules; two hydrogen peroxide molecules; eight water molecules; and two HSO2 ribbons oriented in the (1, 0, 0) direction. In each HSO2 ribbon, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. S4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.49 Å) and one longer (1.61 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one S4+ atom.

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Materials Data on SnH4 by Materials Project

SnH4 crystallizes in the orthorhombic Ama2 space group. The structure is two-dimensional and consists of four hydrogen molecules and two H2Sn sheets oriented in the (0, 0, 1) direction. In each H2Sn sheet, Sn2+ is bonded in a 2-coordinate geometry to four equivalent H+0.50- atoms. There are two shorter (1.94 Å) and two longer (2.34 Å) Sn–H bond lengths. H+0.50- is bonded in a distorted bent 120 degrees geometry to two equivalent Sn2+ atoms.

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Materials Data on HPt3 by Materials Project

(Pt)6H2 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two hydrogen molecules and six platinum molecules.

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Materials Data on CsInH2(SeO4)2 by Materials Project

CsIn(SeO4)2H2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four hydrogen molecules and one CsIn(SeO4)2 framework. In the CsIn(SeO4)2 framework, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.65 Å. In3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.08 Å) and two longer (2.10 Å) In–O bond lengths. Se5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.63–1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one In3+, and one Se5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Se5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Se5+ atom.

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Materials Data on ZnH6 by Materials Project

ZnH2(H2)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of eight hydrogen molecules and four zinc dihydride molecules.

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Materials Data on BaNb6HO16 by Materials Project

(BaNb6O16)2H2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional and consists of two hydrogen molecules and one BaNb6O16 framework. In the BaNb6O16 framework, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.85 Å. There are two inequivalent Nb+4.83+ sites. In the first Nb+4.83+ site, Nb+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.49 Å. In the second Nb+4.83+ site, Nb+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.37 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Nb+4.83+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Nb+4.83+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Nb+4.83+ atoms.

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Materials Data on K4Re2HCl10O by Materials Project

(K4Re2OCl10)2H2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two hydrogen molecules and one K4Re2OCl10 framework. In the K4Re2OCl10 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with four equivalent KCl12 cuboctahedra, faces with four equivalent KCl12 cuboctahedra, and faces with four equivalent ReCl5O octahedra. There are eight shorter (3.58 Å) and four longer (3.63 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All K–Cl bond lengths are 3.26 Å. Re+3.50+ is bonded to one O2- and five Cl1- atoms to form ReCl5O octahedra that share a cornercorner with one ReCl5O octahedra and faces with four equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. The Re–O bond length is 1.86 Å. All Re–Cl bond lengths are 2.41 Å. O2- is bonded in a linear geometry to two equivalent Re+3.50+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Re+3.50+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Re+3.50+ atom.

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Materials Data on PH4BrN4 by Materials Project

(H2)2PN4Br crystallizes in the tetragonal P4/nbm space group. The structure is one-dimensional and consists of eight hydrogen molecules and four PN4Br ribbons oriented in the (0, 0, 1) direction. In each PN4Br ribbon, P5+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent N2- atoms. All P–N bond lengths are 1.67 Å. N2- is bonded in a 1-coordinate geometry to one P5+, one N2-, and one Br1- atom. The N–N bond length is 1.46 Å. The N–Br bond length is 3.30 Å. Br1- is bonded in a 4-coordinate geometry to four equivalent N2- atoms.

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