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Mg(H2)2(HCl)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, four hydrogen molecules, and two magnesium molecules.
CoP2H12(NO2)4NHH2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four ammonia molecules, four hydrogen molecules, and four CoP2H12(NO2)4 clusters. In each CoP2H12(NO2)4 cluster, Co2+ is bonded to four N+2.20- and one O2- atom to form CoN4O square pyramids that share a cornercorner with one PO4 tetrahedra. There are a spread of Co–N bond distances ranging from 1.96–2.01 Å. The Co–O bond length is 1.86 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 1.49–1.68 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoN4O square pyramid and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. There are four inequivalent N+2.20- sites. In the first N+2.20- site, N+2.20- is bonded in a distorted trigonal planar geometry to one Co2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N+2.20- site, N+2.20- is bonded in a distorted trigonal non-coplanar geometry to one Co2+ and three H1+ atoms. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. In the third N+2.20- site, N+2.20- is bonded in a distorted trigonal non-coplanar geometry to one Co2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.04 Å) N–H bond length. In the fourth N+2.20- site, N+2.20- is bonded in a distorted trigonal non-coplanar geometry to one Co2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and one O2- atom. The O–O bond length is 1.49 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom.
(InF)2H2(HF)4 is Cyanogen Chloride-like structured and crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of four hydrofluoric acid molecules; two hydrogen molecules; and two InF ribbons oriented in the (0, 1, 0) direction. In each InF ribbon, In2+ is bonded in a linear geometry to two equivalent F1- atoms. There are one shorter (2.27 Å) and one longer (2.35 Å) In–F bond lengths. F1- is bonded in a linear geometry to two equivalent In2+ atoms.
(CoN4H9OCl)2(H2)3(NH2NO)2(HCl)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four hydrazino alcohol molecules, four hydrochloric acid molecules, eight hydrogen molecules, and four CoN4H9OCl clusters. In each CoN4H9OCl cluster, Co3+ is bonded in a 6-coordinate geometry to three N2-, two H1+, and one O2- atom. There are a spread of Co–N bond distances ranging from 1.95–2.11 Å. There is one shorter (1.92 Å) and one longer (1.97 Å) Co–H bond length. The Co–O bond length is 2.03 Å. There are four inequivalent N2- sites. In the first N2- site, N2- is bonded in a bent 120 degrees geometry to one N2- and two H1+ atoms. The N–N bond length is 1.34 Å. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the second N2- site, N2- is bonded in a distorted L-shaped geometry to one Co3+ and one N2- atom. The N–N bond length is 1.25 Å. In the third N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N2- site, N2- is bonded in a distorted trigonal planar geometry to one Co3+ and two N2- atoms. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in an L-shaped geometry to one Co3+ and one H1+ atom. The H–H bond length is 0.78 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. 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 2-coordinate geometry to one Co3+ and one H1+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.02 Å. The H–Cl bond length is 1.98 Å. O2- is bonded in a distorted water-like geometry to one Co3+ and two H1+ atoms. Cl1- is bonded in a single-bond geometry to one H1+ atom.
(InH3(SO4)2)2N2H2 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of four ammonia molecules; four hydrogen molecules; and one InH3(SO4)2 ribbon oriented in the (0, 1, 0) direction. In the InH3(SO4)2 ribbon, there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The In–H bond length is 1.69 Å. There are a spread of In–O bond distances ranging from 2.16–2.43 Å. In the second In3+ site, In3+ is bonded in a distorted rectangular see-saw-like geometry to one H1+ and three O2- atoms. The In–H bond length is 1.68 Å. There are a spread of In–O bond distances ranging from 2.09–2.32 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 single-bond geometry to one In3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one In3+ atom. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the second S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.60 Å. In the third S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.60 Å. In the fourth S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.59 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one In3+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S2+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S2+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S2+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S2+ atom. In the fourteenth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S2+ atom. In the fifteenth O2- site, O2- is bonded in a water-like geometry to one In3+ and one S2+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.
(FeP(HO2)3)2(CHO2)2H2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four formic acid molecules; four hydrogen molecules; and one FeP(HO2)3 sheet oriented in the (1, 0, 0) direction. In the FeP(HO2)3 sheet, Fe2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.20 Å. P5+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.88 Å. There are three 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 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. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom. The O–O bond length is 1.50 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one P5+, and one O2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one P5+, and one H1+ atom.
(NH4)2FeF5 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four ammonia molecules; four hydrogen molecules; and two FeNH7F5 ribbons oriented in the (0, 1, 0) direction. In each FeNH7F5 ribbon, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–F bond distances ranging from 1.87–2.07 Å. N3- is bonded in a distorted trigonal bipyramidal geometry to five H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.48 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one H1+ and one F1- atom. The H–H bond length is 1.04 Å. The H–F bond length is 1.13 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a bent 120 degrees geometry to one N3- and one H1+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Fe3+ and one H1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Fe3+ atom.
RuN4H7O2Cl(NH3)2H2(HCl)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight ammonia molecules, eight hydrochloric acid molecules, four hydrogen molecules, and four RuN4H7O2Cl clusters. In each RuN4H7O2Cl cluster, Ru2+ is bonded in a trigonal bipyramidal geometry to two N2-, two O2-, and one Cl1- atom. There is one shorter (1.86 Å) and one longer (1.87 Å) Ru–N bond length. There is one shorter (1.90 Å) and one longer (2.06 Å) Ru–O bond length. The Ru–Cl bond length is 2.38 Å. There are four inequivalent N2- sites. In the first N2- site, N2- is bonded in a bent 120 degrees geometry to one N2- and two H1+ atoms. The N–N bond length is 1.32 Å. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N2- site, N2- is bonded in a distorted trigonal planar geometry to one Ru2+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N2- site, N2- is bonded in a distorted trigonal planar geometry to one Ru2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N2- site, N2- is bonded in a distorted water-like geometry to one N2- and one O2- atom. The N–O bond length is 1.26 Å. 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ru2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ru2+ and one N2- atom. Cl1- is bonded in a single-bond geometry to one Ru2+ atom.
H2 is Cyanogen Chloride-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrogen molecules and four molecular hydrogen molecules.
(Cd)2(N2)4(CO2)4H2 is Cyanogen Chloride-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four cadmium molecules, eight carbon dioxide molecules, four hydrogen molecules, and eight nitrogen molecules.
MgHPO4.H2ONHH2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two ammonia molecules; two hydrogen molecules; and one MgHPO4.H2O sheet oriented in the (0, 0, 1) direction. In the MgHPO4.H2O sheet, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.91–2.03 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO4 tetrahedra and an edgeedge with one MgO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are two 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 (1.01 Å) and one longer (1.65 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 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one P5+ atom.
(NH2)2H2(PNH6SO7)2(H2O)2 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two ammonia molecules; two hydrogen molecules; two water molecules; and two PNH6SO7 ribbons oriented in the (0, 1, 0) direction. In each PNH6SO7 ribbon, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. N1+ is bonded in a bent 120 degrees geometry to one S2- and one O2- atom. The N–S bond length is 1.77 Å. The N–O bond length is 1.34 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 1.00 Å. In the second H1+ site, H1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.38 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.03 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.44 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 0.98 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to one N1+ and two O2- atoms. There is one shorter (1.49 Å) and one longer (1.61 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one H1+ and one S2- atom. In the second O2- site, O2- is bonded in a water-like geometry to one H1+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N1+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms.
NdH4(CO)3NdH3(CO)4(CO)5(H2)3 crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of ten formaldehyde molecules, eight hydrogen molecules, two NdH3(CO)4 clusters, and two NdH4(CO)3 clusters. In each NdH3(CO)4 cluster, Nd3+ is bonded in a 5-coordinate geometry to three H1+ and four O2- atoms. There are a spread of Nd–H bond distances ranging from 2.21–2.79 Å. There are a spread of Nd–O bond distances ranging from 2.34–2.36 Å. There are four inequivalent C+0.42+ sites. In the first C+0.42+ site, C+0.42+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+0.42+ site, C+0.42+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the third C+0.42+ site, C+0.42+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the fourth C+0.42+ site, C+0.42+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Nd3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Nd3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Nd3+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one C+0.42+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one C+0.42+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one C+0.42+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one C+0.42+ atom. In each NdH4(CO)3 cluster, Nd3+ is bonded in a 4-coordinate geometry to four H1+ and three O2- atoms. There are a spread of Nd–H bond distances ranging from 2.12–2.63 Å. There are a spread of Nd–O bond distances ranging from 2.30–2.33 Å. There are three inequivalent C+0.42+ sites. In the first C+0.42+ site, C+0.42+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+0.42+ site, C+0.42+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the third C+0.42+ site, C+0.42+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Nd3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Nd3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Nd3+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Nd3+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one C+0.42+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Nd3+ and one C+0.42+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nd3+ and one C+0.42+ atom.
H2(HF)4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hydrogen molecule and two hydrogen fluoride hydrogen fluoride molecules.
SH3 is Khatyrkite-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four hydrogen molecules and eight hydrogen sulfide molecules.
This collaborative project combines synthesis, measurement, and theory by three faculty members at the Eddleman Quantum Institute of UC Irvine to effectively investigate the quantum properties of molecules in the space, time, and frequency domains. Through synthetic chemistry, molecules are tailored for their magnetic and coherent properties. By combining femtosecond (fs) terahertz (THz) light and a continuous wave (cw) THz laser with a low temperature scanning tunneling microscope (STM), quantum phenomena are probed with simultaneous femtosecond temporal and atomic-scale spatial resolution. In particular, the invention of the quantum superposition microscope (QSM) advances quantum sensing for enhanced spectroscopy and imaging capabilities. Coupling theory to the experimental efforts offers a deeper understanding and predictive power for the molecular systems. The phenomena of superposition, entanglement, and coherence is central to quantum information science and can be realized in qubit states. Many systems can be modeled by a double-well potential in which two levels are formed in the two lowest energy states interacting with the environment and external radiation. In focusing on molecules as two-level systems, the underlying expectation is that their tunable composition and structure allows an effective parameter space to optimize their use as qubits for quantum sensing and computing. The THz radiation induces the superposition between the two states, appearing as temporal oscillations that damp in amplitude. Enhanced spectroscopy and imaging in the time and frequency domains is achieved through the extreme sensitivity of the frequency and damping of coherence of two-level systems to its environment. A single hydrogen molecule trapped in the STM tunneling gap experiences a double-well potential and absorption of THz femtosecond pulses of light creates the superposition of its two levels, appearing as damped oscillations in the light induced direct current (DC). The oscillation frequency depends sensitively on the electric field distribution of the copper nitride (Cu 2 N) surface, through the Stark effect, and associated with the different charge distributions at the copper and nitrogen sites and in between. This QSM can resolve variation in the surface electric field with 0.02 nanometer resolution. In addition, the single hydrogen molecule entaes with nearby hydrogen molecules as seen in the avoided level crossings of energy (oscillation frequency) versus the voltage across the tunneling gap. Thus, the first application of the QSM senses and images the surface electric field at the atomic scale. Results from this project advance fundamental understanding of quantum phenomena, develop novel synthesis, measurement, and theory, provide the knowledge foundation for molecule-based qubits and sensing that enable the development of the QSM and emergent technologies. This project trained researchers in quantum information science, extended knowledge in classrooms, and outreached to the community.
Here, we carry out Diffusion Monte Carlo simulations of up to five hydrogen molecules aggregated with two Stockmayer clusters that solvate a single lithium ion. The first one contains six point dipole solvent particles with parameters tuned to emulate nitromethane. The second cluster is a relative large system investigated recently [G. DiEmma, S. Kalette, and E. Curotto, Chem. Phys. Lett. 2019, 725, 80–86]. In both cases we find that the aggregated hydrogen molecules perturb significantly the ground state of the host cluster and form a distorted tetrahedral cage around the Li + ion. The fifth hydrogen molecule is absorbed by the larger Stockmayer cluster while remaining in the proximity of the solvated charge.
HCl is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and four hydrogen molecules.