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DOE OSTI2020

Materials Data on GeH4 by Materials Project

GeH4 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two hydrogen molecules and two GeH2 ribbons oriented in the (0, 0, 1) direction. In each GeH2 ribbon, Ge2+ is bonded in a bent 150 degrees geometry to two H+0.50- atoms. There are one shorter (2.17 Å) and one longer (2.18 Å) Ge–H bond lengths. There are two inequivalent H+0.50- sites. In the first H+0.50- site, H+0.50- is bonded in a single-bond geometry to one Ge2+ and one H+0.50- atom. The H–H bond length is 0.80 Å. In the second H+0.50- site, H+0.50- is bonded in a single-bond geometry to one Ge2+ and one H+0.50- atom.

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Materials Data on Cd(CO)6 by Materials Project

CdC4(CO)2(O2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four divinylcadmium molecules, eight formaldehyde molecules, four hydrogen peroxide molecules, and eight water molecules.

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Materials Data on GeH4 by Materials Project

GeH4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four hydrogen molecules and two GeH2 ribbons oriented in the (0, 0, 1) direction. In each GeH2 ribbon, Ge2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent H+0.50- atoms. There is two shorter (1.68 Å) and two longer (2.00 Å) Ge–H bond length. H+0.50- is bonded in a water-like geometry to two equivalent Ge2+ atoms.

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Materials Data on Ce2H16S3O20 by Materials Project

Ce2H12S3O20(H2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight hydrogen molecules and one Ce2H12S3O20 framework. In the Ce2H12S3O20 framework, Ce3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.01–2.76 Å. There are six 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 distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. 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. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.53 Å. In the second S6+ site, S6+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both S–O bond lengths are 1.45 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ce3+, one H1+, and one O2- atom. The O–O bond length is 1.46 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ce3+, one H1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ce3+, one H1+, and one O2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one S6+ atom.

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Materials Data on FeP(HO2)2 by Materials Project

FeH2PO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen molecules and one FeHPO4 framework. In the FeHPO4 framework, Fe3+ is bonded to one H and four O2- atoms to form distorted FeHO4 trigonal bipyramids that share corners with four equivalent PO4 tetrahedra. The Fe–H bond length is 1.62 Å. There are a spread of Fe–O bond distances ranging from 1.89–1.92 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeHO4 trigonal bipyramids. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. H is bonded in a distorted single-bond geometry to one Fe3+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom.

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Materials Data on Zn3P2(HO2)4 by Materials Project

(Zn3P2HO8)2(H2)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four molecular hydrogen molecules and one Zn3P2HO8 framework. In the Zn3P2HO8 framework, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to one H and two equivalent O2- atoms. The Zn–H bond length is 1.55 Å. Both Zn–O bond lengths are 1.86 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.03 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There is three shorter (1.54 Å) and one longer (1.60 Å) P–O bond length. H is bonded in a single-bond geometry to one Zn2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom.

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Materials Data on SrCaB14H5O26 by Materials Project

SrCaB14H3O26H2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight hydrogen molecules and one SrCaB14H3O26 framework. In the SrCaB14H3O26 framework, Sr is bonded in a 10-coordinate geometry to two H and eight O atoms. There are one shorter (2.79 Å) and one longer (2.81 Å) Sr–H bond lengths. There are a spread of Sr–O bond distances ranging from 2.48–2.96 Å. Ca is bonded in a 8-coordinate geometry to one H and seven O atoms. The Ca–H bond length is 2.73 Å. There are a spread of Ca–O bond distances ranging from 2.21–2.71 Å. There are fourteen inequivalent B sites. In the first B site, B is bonded to four O 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 second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the eighth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.57 Å. In the ninth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the tenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. In the eleventh B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.54 Å. In the twelfth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.56 Å. In the thirteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fourteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one Sr atom. In the second H site, H is bonded in a single-bond geometry to one Ca atom. In the third H site, H is bonded in a single-bond geometry to one Sr atom. There are twenty-six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one B atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Sr and two B atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Sr and two B atoms. In the twelfth O site, O is bonded in a single-bond geometry to one B atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the seventeenth O site, O is bonded in a single-bond geometry to one B atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Sr and one B atom. In the nineteenth O site, O is bonded in a trigonal planar geometry to three B atoms. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the twenty-first O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to one Ca and one B atom. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the twenty-sixth O site, O is bonded in a single-bond geometry to one B atom.

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Materials Data on Zn2Hg2H3(SO5)2 by Materials Project

(HgZnSO5)4(H2)3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional and consists of four molecular hydrogen molecules and one HgZnSO5 framework. In the HgZnSO5 framework, there are two inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.97 Å. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.07 Å) and one longer (2.10 Å) Hg–O bond lengths. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with three equivalent SO4 tetrahedra and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.01–2.21 Å. S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent ZnO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Hg+1.50+, one Zn2+, and one S5+ atom. In the second O2- site, O2- is bonded to two Hg+1.50+ and two equivalent Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Hg2 tetrahedra. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one S5+ atom. In the fourth O2- site, O2- is bonded to two Hg+1.50+ and two equivalent Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Hg2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one S5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Hg+1.50+ and one S5+ atom.

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Materials Data on Rb2NO4 by Materials Project

(Rb2O2)2N2(O2)2 crystallizes in the orthorhombic Pmma space group. The structure is zero-dimensional and consists of two ammonia molecules, two hydrogen peroxide molecules, and four rubidium hydroxide molecules.

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Materials Data on MgB2H4C8(N4O)2 by Materials Project

MgC4H4(N2O)2(B)2(CN)4 crystallizes in the tetragonal I-42d space group. The structure is zero-dimensional and consists of eight boron molecules, sixteen hydrogen cyanide molecules, and four MgC4H4(N2O)2 clusters. In each MgC4H4(N2O)2 cluster, Mg2+ is bonded in an octahedral geometry to four equivalent N3- and two equivalent O2- atoms. All Mg–N bond lengths are 2.18 Å. Both Mg–O bond lengths are 2.06 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. N3- is bonded in a distorted linear geometry to one Mg2+ and one C2+ atom. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on BaB2H10O9 by Materials Project

BaB2(H3O4)2H2H2O crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrogen molecules; four water molecules; and two BaB2(H3O4)2 ribbons oriented in the (0, 1, 0) direction. In each BaB2(H3O4)2 ribbon, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.84 Å. There are two inequivalent B3+ sites. In the first 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 1.35–1.41 Å. In the second 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 1.33–1.42 Å. There are six 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 0.97 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 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one B3+ and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one B3+ 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 water-like geometry to one Ba2+, one B3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one B3+ atom.

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Materials Data on Ag12SI by Materials Project

(Ag)12SI is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is zero-dimensional and consists of one hydriodic acid molecule, one hydrogen sulfide molecule, and three Ag clusters. In each Ag cluster, Ag is bonded in an L-shaped geometry to two equivalent Ag atoms. Both Ag–Ag bond lengths are 2.69 Å.

36 MATERIALS SCIENCE↗
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Materials Data on CoH9(CN2)3 by Materials Project

CoCo(NH3)6(CN)6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three azane;cobalt molecules, three cobalt molecules, and eighteen hydrogen cyanide molecules.

36 MATERIALS SCIENCE↗
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Materials Data on CrCoH18(CN2)6 by Materials Project

CrCo(NH3)6(CN)6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three azane;cobalt molecules, three chrom molecules, and eighteen hydrogen cyanide molecules.

36 MATERIALS SCIENCE↗
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Materials Data on H5NF2 by Materials Project

NH4HF2 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pmna space group. The structure is zero-dimensional and consists of four ammonium molecules and four hydrogen fluoride hydrogen fluoride molecules.

36 MATERIALS SCIENCE↗
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Materials Data on S by Materials Project

S is Modderite-derived structured and crystallizes in the trigonal P3 space group. The structure is zero-dimensional and consists of four 1,2,3-trithiacyclopropane molecules and three hydrogen disulfide molecules.

36 MATERIALS SCIENCE↗
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Materials Data on H7ClO3 by Materials Project

H5O2H7O3ClH2OCl crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hydrochloric acid, monohydrate molecule; one molecular hydrogen;dihydrate molecule; and one H7O3Cl cluster. In the H7O3Cl cluster, there are seven 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 1.00 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 distorted single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.03 Å. The H–Cl bond length is 1.88 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. 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 linear geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.29 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. Cl1- is bonded in a single-bond geometry to one H1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on H2C2N2O by Materials Project

C2H2N2O is Iron Boride structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four formamide molecules and four hydrogen cyanide molecules.

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