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DOE OSTI2020

Materials Data on NaMn6Al3H42(SO19)2 by Materials Project

Na(H2O)6(Mn2Al(HO)6)3(H2O)6(SO4)2 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three sodium;hexahydrate molecules; six sulfuric acid molecules; eighteen water molecules; and three Mn2Al(HO)6 sheets oriented in the (0, 0, 1) direction. In each Mn2Al(HO)6 sheet, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share edges with three equivalent MnO6 octahedra and edges with three AlO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.19–2.26 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share edges with six equivalent MnO6 octahedra. There is three shorter (1.92 Å) and three longer (1.94 Å) Al–O bond length. In the second Al site, Al is bonded to six equivalent O atoms to form AlO6 octahedra that share edges with six equivalent MnO6 octahedra. All Al–O bond lengths are 1.93 Å. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Mn, one Al, and one H atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Mn, one Al, and one H atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Mn, one Al, and one H atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiH44C12(N5O8)2 by Materials Project

Ni(H2O)6(C3N2H6)4(NO3)2(H2O)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two methenamine molecules, two nitric acid molecules, one nsvfpfuroxfzjs-uhfffaoysa-n molecule, and four water molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgU2P2(H10O11)2 by Materials Project

Mg(H2O)6(UPO6)2(H2O)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two magnesium;hexahydrate molecules; eight water molecules; and two UPO6 sheets oriented in the (0, 1, 0) direction. In each UPO6 sheet, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.32 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4MgV10(H11O13)4 by Materials Project

(Na2V5(H2O3)7)2Mg(H2O)6(H2O)2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one magnesium;hexahydrate molecule; two water molecules; two water molecules; and one Na2V5(H2O3)7 sheet oriented in the (1, -1, 0) direction. In the Na2V5(H2O3)7 sheet, there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.68 Å. In the second Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.45 Å. In the third Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.42–2.45 Å. There are five inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.65–2.29 Å. In the second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.38 Å. In the third V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.65–2.36 Å. In the fourth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.65–2.30 Å. In the fifth V site, V is bonded to six O atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.73–2.12 Å. There are fourteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the second O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the fourth O site, O is bonded in a water-like geometry to two V atoms. In the fifth O site, O is bonded in a single-bond geometry to one V atom. In the sixth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the eighth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the ninth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to two V atoms. In the eleventh O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the twelfth O site, O is bonded in a single-bond geometry to one V atom. In the thirteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the fifteenth O site, O is bonded in a water-like geometry to two V atoms. In the sixteenth O site, O is bonded to six V atoms to form edge-sharing OV6 octahedra. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to two V atoms. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to two V atoms. In the nineteenth O site, O is bonded in a distorted linear geometry to one Na and one V atom. In the twentieth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the twenty-first O site, O is bonded in a single-bond geometry to one V atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH22SO15 by Materials Project

Mg(H2O)6(H2O)5SO4 is beta Plutonium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two magnesium;hexahydrate molecules, two sulfuric acid molecules, and ten water molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3(HO2)4 by Materials Project

Ti3O8H4 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four H2O ribbons oriented in the (0, 1, 0) direction and four H2Ti3O7 ribbons oriented in the (0, 1, 0) direction. In each H2O ribbon, there are two 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 linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.48 Å. O2- is bonded in a distorted T-shaped geometry to three H1+ atoms. In each H2Ti3O7 ribbon, there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.79–1.88 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.81–1.85 Å. In the third Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.76–1.87 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.49 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. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to one Ti4+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrH5O4 by Materials Project

Cr(OH)3.H2O crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Cr(OH)3.H2O sheet oriented in the (0, 0, 1) direction. Cr3+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.12 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Cr3+ and three H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cr3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Cr3+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cr3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeH14SO11 by Materials Project

Fe(H2O)6Fe(H2O)8(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two iron hexahydrate molecules, two iron octahydrate molecules, and four sulfuric acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2H18Cl4O9 by Materials Project

Zn(H2O)6ZnCl4(H2O)3 is alpha Pu-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of twelve water molecules, four ZnCl4 clusters, and four zinc hexahydrate molecules. In each ZnCl4 cluster, Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.28–2.31 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2NiP2(HO)24 by Materials Project

(UPO6)2Ni(H2O)6(H2O)6 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one nsvfpfuroxfzjs-uhfffaoysa-n molecule; six water molecules; and one UPO6 sheet oriented in the (0, 0, 1) direction. In the UPO6 sheet, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.32 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. All P–O bond lengths are 1.55 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InH6(ClO)3 by Materials Project

((H2O)3In)Cl3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ((H2O)3In)Cl3 clusters. In3+ is bonded in a distorted octahedral geometry to three O2- and three Cl1- atoms. There are one shorter (2.25 Å) and two longer (2.26 Å) In–O bond lengths. There are two shorter (2.46 Å) and one longer (2.51 Å) In–Cl bond lengths. 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 0.99 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 O2- atom. The H–O bond length is 0.98 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH18I2O9 by Materials Project

Mg(H2O)6(H2O)3(I)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydriodic acid molecules, four magnesium;hexahydrate molecules, and twelve water molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCrH22O15 by Materials Project

Mg(H2O)6CrO4(H2O)5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two cq4 molecules, two magnesium;hexahydrate molecules, and ten water molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnH44C12N8(ClO5)2 by Materials Project

Mn(H2O)6(C3N2H6)4(H2O)4Cl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules, one manganese hexahydrate molecule, two methenamine molecules, and four water molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH16(IO4)2 by Materials Project

Mg(H2O)6(H2O)2(I)2 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of eight hydriodic acid molecules, four magnesium;hexahydrate molecules, and eight water molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoNiP4(H8O5)4 by Materials Project

Co(H2O)6Ni(H2O)6(H2PO2)4 crystallizes in the tetragonal I-4c2 space group. The structure is zero-dimensional and consists of sixteen 6303-21-5 molecules, four cobalt hexahydrate molecules, and four nsvfpfuroxfzjs-uhfffaoysa-n molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2H32Ru2Cl10O17 by Materials Project

(Mg(H2O)6)2Ru2OCl10(H2O)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four magnesium;hexahydrate molecules, two pentachlororuthenium;hydrate molecules, and eight water molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgB12(H3O)12 by Materials Project

Mg(H2O)6(BH)12(H2O)6 crystallizes in the cubic F4_132 space group. The structure is zero-dimensional and consists of ninety-six boranediylradical molecules, eight magnesium;hexahydrate molecules, and forty-eight water molecules.

36 MATERIALS SCIENCE↗