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DOE OSTI2020

Materials Data on MgTl2H12(SO7)2 by Materials Project

Mg(H2O)6(TlSO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two magnesium;hexahydrate molecules and one TlSO4 framework. In the TlSO4 framework, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.81–3.28 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Tl1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Tl1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg2P2H31O23 by Materials Project

KMg2P2(H9O7)3(H2O)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two water molecules and one KMg2P2(H9O7)3 framework. In the KMg2P2(H9O7)3 framework, K1+ is bonded in a 1-coordinate geometry to two H1+ and four O2- atoms. Both K–H bond lengths are 2.65 Å. There are a spread of K–O bond distances ranging from 2.62–3.24 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.17 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.96–2.42 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.56 Å) and three longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are twenty-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 1.01 Å. 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 linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.56 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 1.01 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond 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 1.01 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 K1+ and 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. 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 linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the sixteenth 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 seventeenth 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 eighteenth 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 nineteenth 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 twentieth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the twenty-first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the twenty-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 twenty-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 twenty-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 twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. In the twenty-sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.51 Å) H–O bond length. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one P5+ 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 distorted water-like geometry to two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH24C6Br2(N2O3)2 by Materials Project

CoC6H20(NO)4(H2O)2(Br)2 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of eight hydrobromic acid molecules, eight water molecules, and four CoC6H20(NO)4 clusters. In each CoC6H20(NO)4 cluster, Co2+ is bonded in an octahedral geometry to two equivalent N3- and four O2- atoms. Both Co–N bond lengths are 2.03 Å. There are two shorter (2.14 Å) and two longer (2.20 Å) Co–O bond lengths. There are two inequivalent C sites. In the first C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C site, C is bonded in a linear geometry to two N3- atoms. There is one shorter (1.17 Å) and one longer (1.30 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C atoms. In the second N3- site, N3- is bonded in a linear geometry to one Co2+ and one C atom. The N–C bond length is 1.17 Å. There are four 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 C atom. 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 C atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiH20C12S2(NO4)2 by Materials Project

NiC4H4(SO2)2(C3NH6)2(CO)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four formaldehyde molecules, four trimethylamine molecules, four water molecules, and two NiC4H4(SO2)2 clusters. In each NiC4H4(SO2)2 cluster, Ni2+ is bonded in an octahedral geometry to two equivalent S2- and four O2- atoms. Both Ni–S bond lengths are 2.49 Å. There are two shorter (2.13 Å) and two longer (2.15 Å) Ni–O bond lengths. There are two inequivalent C+0.33+ sites. In the first C+0.33+ site, C+0.33+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.67 Å. In the second C+0.33+ site, C+0.33+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in an L-shaped geometry to one Ni2+ and one C+0.33+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and one C+0.33+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2H10Cl6O5 by Materials Project

FeCl4FeCl2(H2O)4H2O is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four 13478-10-9 molecules, four tetrachloroiron molecules, and four water molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiSb2H12(O3F4)2 by Materials Project

Ni(H2O)6(SbF4)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two nsvfpfuroxfzjs-uhfffaoysa-n molecules and two SbF4 ribbons oriented in the (0, 0, 1) direction. In each SbF4 ribbon, Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.96–2.68 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Sb3+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlB5H16(NO7)2 by Materials Project

Al(BO2)5(NH4)2(H2O)4 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional and consists of eight ammonium molecules, sixteen water molecules, and one Al(BO2)5 framework. In the Al(BO2)5 framework, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. All Al–O bond lengths are 1.76 Å. There are three 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 1.34–1.41 Å. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. All B–O bond lengths are 1.48 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH32W6(Cl6O11)2 by Materials Project

W6CuH12(OCl)12(H2O)10 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of six water molecules; two water water molecules; and one W6CuH12(OCl)12 ribbon oriented in the (0, 1, 1) direction. In the W6CuH12(OCl)12 ribbon, there are three inequivalent W+3.83+ sites. In the first W+3.83+ site, W+3.83+ is bonded to two O2- and three Cl1- atoms to form distorted corner-sharing WCl3O2 square pyramids. Both W–O bond lengths are 1.97 Å. There are a spread of W–Cl bond distances ranging from 2.37–2.54 Å. In the second W+3.83+ site, W+3.83+ is bonded to two O2- and three Cl1- atoms to form distorted corner-sharing WCl3O2 square pyramids. There is one shorter (1.96 Å) and one longer (1.98 Å) W–O bond length. There are a spread of W–Cl bond distances ranging from 2.39–2.54 Å. In the third W+3.83+ site, W+3.83+ is bonded to two O2- and three Cl1- atoms to form distorted corner-sharing WCl3O2 square pyramids. There is one shorter (1.97 Å) and one longer (1.98 Å) W–O bond length. There are a spread of W–Cl bond distances ranging from 2.37–2.54 Å. Cu1+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.96 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.87 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 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 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 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 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 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two W+3.83+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two W+3.83+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two W+3.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two W+3.83+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two W+3.83+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two W+3.83+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one W+3.83+ and one Cu1+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one W+3.83+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one W+3.83+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be2NiH20N2(O3F4)2 by Materials Project

(BeF4)2Ni(H2O)6(NH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules, two nsvfpfuroxfzjs-uhfffaoysa-n molecules, and four BeF4 clusters. In each BeF4 cluster, Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.55–1.58 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2CdH24(BrO2)6 by Materials Project

(Mg(H2O)6)2CdBr6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of six magnesium;hexahydrate molecules and three CdBr6 clusters. In each CdBr6 cluster, Cd2+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Cd–Br bond lengths are 2.87 Å. Br1- is bonded in a distorted single-bond geometry to one Cd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeH24C2S2(N3O7)2 by Materials Project

Fe(H2O)6(CN3H6)2(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four guanidinium molecules, two iron hexahydrate molecules, and four sulfuric acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH24C2S2(N3O7)2 by Materials Project

Co(H2O)6(CN3H6)2(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two cobalt hexahydrate molecules, four guanidinium molecules, and four sulfuric acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH14C4(NO2)4 by Materials Project

Cu(HCOO)2(CO(NH2)2)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrazinocarbinol molecules; four water molecules; and one Cu(HCOO)2 sheet oriented in the (0, 0, 1) direction. In the Cu(HCOO)2 sheet, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.98 Å) and two longer (2.00 Å) Cu–O bond length. C3+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C3+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH6Cl2O3 by Materials Project

Zn(H2O)6ZnCl4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ZnCl4 clusters and two 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 2.27–2.34 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 ThH28C12(N2O3)6 by Materials Project

Th(CO2)8(CN3H6)4(H2O)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of sixteen guanidinium molecules; eight water molecules; and two Th(CO2)8 ribbons oriented in the (0, 0, 1) direction. In each Th(CO2)8 ribbon, Th4+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Th–O bond distances ranging from 2.45–2.62 Å. There are four inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the third C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the fourth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C+3.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C+3.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C+3.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H23RuS2N5ClO12 by Materials Project

Ru(Cl)(NH3)5(H2O)4(SO4)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of ten ammonia molecules, two chlororuthenium molecules, four sulfuric acid molecules, and eight water molecules.

36 MATERIALS SCIENCE↗