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At least 163 records · Page 9
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DOE OSTI2020

Materials Data on ClO5 by Materials Project

O2(ClO4)2 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four water molecules and four ClO4 clusters. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H9C2N5(ClO4)2 by Materials Project

C2N5H9(ClO4)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ac1nqwip molecules and four ClO4 clusters. In each ClO4 cluster, there are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.45 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.45 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.48 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.48 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH10(ClO6)3 by Materials Project

(Cu(H2O)5)2O2(ClO4)6 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal P3_121 space group. The structure is zero-dimensional and consists of three copper pentahydrate molecules, three water molecules, and nine ClO4 clusters. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CNClO4 by Materials Project

CNClO4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydrogen cyanide molecules and eight ClO4 clusters. In each ClO4 cluster, there are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.43 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.43 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.49 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.50 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb9O2 by Materials Project

Rb9O2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two Rb9O2 clusters. there are six inequivalent Rb sites. In the first Rb site, Rb is bonded in a single-bond geometry to one O atom. The Rb–O bond length is 2.73 Å. In the second Rb site, Rb is bonded in an L-shaped geometry to two O atoms. Both Rb–O bond lengths are 2.86 Å. In the third Rb site, Rb is bonded in a single-bond geometry to one O atom. The Rb–O bond length is 2.72 Å. In the fourth Rb site, Rb is bonded in a single-bond geometry to one O atom. The Rb–O bond length is 2.74 Å. In the fifth Rb site, Rb is bonded in an L-shaped geometry to two O atoms. There are one shorter (2.82 Å) and one longer (2.85 Å) Rb–O bond lengths. In the sixth Rb site, Rb is bonded in a single-bond geometry to one O atom. The Rb–O bond length is 2.73 Å. There are two inequivalent O sites. In the first O site, O is bonded to six Rb atoms to form face-sharing ORb6 octahedra. In the second O site, O is bonded to six Rb atoms to form face-sharing ORb6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnC8(Br2N)2 by Materials Project

MnBr4CC4NC3N is Iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; four methane molecules; four tetrabromomanganese molecules; and four C4N clusters. In each C4N cluster, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.56 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.56 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.68 Å. In the fourth C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.44 Å. N3- is bonded in a 4-coordinate geometry to four C1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsS by Materials Project

SAs crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two $l^{1}-arsanylsulfanylarsenic molecules, two arsenic molecules, two arsinothious acid (9ci) molecules, two As4S5 clusters, one As5S7 cluster, and one SAs cluster. In each As4S5 cluster, there are four inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.23 Å. In the second As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.31 Å. In the third As2+ site, As2+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.38 Å) and one longer (2.85 Å) As–S bond lengths. In the fourth As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.29 Å) and one longer (2.31 Å) As–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one As2+ and one S2- atom. The S–S bond length is 2.00 Å. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two As2+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to one As2+ and one S2- atom. The S–S bond length is 2.03 Å. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to one As2+ and one S2- atom. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to one As2+ and one S2- atom. In the As5S7 cluster, there are five inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.27 Å) and one longer (2.41 Å) As–S bond lengths. In the second As2+ site, As2+ is bonded in a distorted single-bond geometry to two S2- atoms. There are one shorter (2.35 Å) and one longer (2.98 Å) As–S bond lengths. In the third As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.30 Å. In the fourth As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.31 Å. In the fifth As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.35 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one As2+ and one S2- atom. The S–S bond length is 1.99 Å. In the second S2- site, S2- is bonded in a distorted water-like geometry to one As2+ and one S2- atom. The S–S bond length is 2.04 Å. In the third S2- site, S2- is bonded in a water-like geometry to one As2+ and one S2- atom. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to one As2+ and one S2- atom. The S–S bond length is 2.01 Å. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to one As2+ and one S2- atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two As2+ and one S2- atom. The S–S bond length is 2.18 Å. In the seventh S2- site, S2- is bonded in a water-like geometry to two S2- atoms. In the SAs cluster, there are three inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.29 Å) and one longer (2.32 Å) As–S bond lengths. In the second As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.30 Å. In the third As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.23 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two As2+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to one As2+ and one S2- atom. The S–S bond length is 2.03 Å. In the third S2- site, S2- is bonded in a distorted water-like geometry to one As2+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B9C by Materials Project

B9C crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of ten boron molecules, one tetraborylmethane molecule, and one B4C cluster. In the B4C cluster, there are four inequivalent B+0.33+ sites. In the first B+0.33+ site, B+0.33+ is bonded in a single-bond geometry to one C3- atom. The B–C bond length is 1.85 Å. In the second B+0.33+ site, B+0.33+ is bonded in a single-bond geometry to one C3- atom. The B–C bond length is 1.58 Å. In the third B+0.33+ site, B+0.33+ is bonded in a single-bond geometry to one C3- atom. The B–C bond length is 1.52 Å. In the fourth B+0.33+ site, B+0.33+ is bonded in a single-bond geometry to one C3- atom. The B–C bond length is 1.59 Å. C3- is bonded in a 4-coordinate geometry to four B+0.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiGe by Materials Project

SiGe crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a single-bond geometry to one Si4- atom. The Ge–Si bond length is 2.41 Å. In the second Ge4+ site, Ge4+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. All Ge–Si bond lengths are 2.42 Å. In the third Ge4+ site, Ge4+ is bonded in a single-bond geometry to one Si4- atom. The Ge–Si bond length is 2.42 Å. In the fourth Ge4+ site, Ge4+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. There are a spread of Ge–Si bond distances ranging from 2.42–2.44 Å. In the fifth Ge4+ site, Ge4+ is bonded in a single-bond geometry to one Si4- atom. The Ge–Si bond length is 2.43 Å. In the sixth Ge4+ site, Ge4+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. There are one shorter (2.42 Å) and two longer (2.43 Å) Ge–Si bond lengths. In the seventh Ge4+ site, Ge4+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. There are a spread of Ge–Si bond distances ranging from 2.42–2.44 Å. In the eighth Ge4+ site, Ge4+ is bonded in a single-bond geometry to one Si4- atom. The Ge–Si bond length is 2.41 Å. There are eight inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to one Ge4+ and three Si4- atoms to form corner-sharing SiSi3Ge tetrahedra. There are one shorter (2.38 Å) and two longer (2.39 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded to three Ge4+ and one Si4- atom to form corner-sharing SiSiGe3 tetrahedra. The Si–Si bond length is 2.38 Å. In the third Si4- site, Si4- is bonded to one Ge4+ and three Si4- atoms to form corner-sharing SiSi3Ge tetrahedra. There are one shorter (2.37 Å) and two longer (2.38 Å) Si–Si bond lengths. In the fourth Si4- site, Si4- is bonded to three Ge4+ and one Si4- atom to form corner-sharing SiSiGe3 tetrahedra. The Si–Si bond length is 2.36 Å. In the fifth Si4- site, Si4- is bonded to one Ge4+ and three Si4- atoms to form corner-sharing SiSi3Ge tetrahedra. In the sixth Si4- site, Si4- is bonded to three Ge4+ and one Si4- atom to form corner-sharing SiSiGe3 tetrahedra. In the seventh Si4- site, Si4- is bonded to three Ge4+ and one Si4- atom to form corner-sharing SiSiGe3 tetrahedra. In the eighth Si4- site, Si4- is bonded to one Ge4+ and three Si4- atoms to form corner-sharing SiSi3Ge tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbC2SCl3O by Materials Project

C2SbSOCl3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C2SbSOCl3 clusters. there are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one C4+ atom. The C–C bond length is 1.30 Å. In the second C4+ site, C4+ is bonded in a bent 150 degrees geometry to one C4+ and one S2- atom. The C–S bond length is 1.61 Å. In the third C4+ site, C4+ is bonded in a single-bond geometry to one C4+ atom. The C–C bond length is 1.30 Å. In the fourth C4+ site, C4+ is bonded in a bent 150 degrees geometry to one C4+ and one S2- atom. The C–S bond length is 1.60 Å. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 6-coordinate geometry to two O2- and four Cl1- atoms. There are one shorter (2.72 Å) and one longer (2.76 Å) Sb–O bond lengths. There are a spread of Sb–Cl bond distances ranging from 2.43–3.13 Å. In the second Sb1- site, Sb1- is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.37–2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one C4+ and one O2- atom. The S–O bond length is 1.50 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one C4+ and one O2- atom. The S–O bond length is 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sb1- and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Sb1- and one S2- atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb1- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb1- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb1- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb1- atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to two Sb1- atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H4SO5 by Materials Project

H4SO5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four sulfuric acid, monohydrate molecules. 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 0.98 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 linear geometry to two O2- atoms. There is one shorter (1.16 Å) and one longer (1.28 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 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.60 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PS2N3Cl2(OF)2 by Materials Project

PCl2N3S2(OF)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four phosphonous dichloride molecules and four N3S2(OF)2 clusters. In each N3S2(OF)2 cluster, there are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.54 Å. In the second N+2.33+ site, N+2.33+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.54 Å. In the third N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two N+2.33+, one O2-, and one F1- atom to form corner-sharing SN2OF tetrahedra. The S–O bond length is 1.42 Å. The S–F bond length is 1.61 Å. In the second S2- site, S2- is bonded to two N+2.33+, one O2-, and one F1- atom to form corner-sharing SN2OF tetrahedra. The S–O bond length is 1.42 Å. The S–F bond length is 1.61 Å. There are two 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 single-bond geometry to one S2- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H18Se3(NO3)4 by Materials Project

(NH3)2(N2H)2H2(HNO2)2(H2O)4(H3SeO3)4(H2SeO2)2 is Magnesium tetraboride-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules; two diazene molecules; two hydrogen molecules; two hydroxylamine, n-hydroxy- molecules; four water molecules; two H2SeO2 clusters; and two H3SeO3 clusters. In each H2SeO2 cluster, 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Se2- atom. The H–Se bond length is 1.53 Å. Se2- is bonded in a trigonal non-coplanar geometry to one H1+ and two O2- atoms. There is one shorter (1.66 Å) and one longer (1.85 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se2- atom. In each H3SeO3 cluster, there are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 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 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 Se2- atom. The H–Se bond length is 1.52 Å. 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. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one H1+ and two O2- atoms. There is one shorter (1.69 Å) and one longer (1.80 Å) Se–O bond length. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.83 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

SEMI-EMPIRICAL MODELING OF IRRADIATION-INDUCED DIMENSIONAL CHANGE IN H-451 NUCLEAR GRAPHITE

Nuclear graphite has been used as a moderator material in nuclear reactor designs dating back to the first reactor to reach criticality, Chicago Pile 1, in 1942. In addition, it is anticipated to be used in the conceptual Generation four (GenIV) Molten-salt reactors (MSRs) and the High-temperature gas-cooled reactors (HTRs). The macroscopic dimensional change observed in irradiated nuclear graphite is a property change of significant importance. Largely, volumetric change provides valuable insight into the in-service lifetime of graphite components used in nuclear reactors. The dimensional change behavior varies amongst each grade of nuclear graphite due to processing techniques and the resulting microstructure. In this work, historic data for nuclear graphite H-451 is revisited. A semi-empirical methodology is proposed to describe the dimensional change behavior as a function of temperature for nuclear graphite H-451. The turnaround dose, or when there is a reversal of the dimensional change from contraction to expansion, is proposed to be a thermally activated process and thus can be described by an Arrhenius model. On the atomic scale, H-451 is sp2-bonded carbon atoms with some degree of disorder regardless of orientation. Towards that end, the activation energy is assumed to be a constant irrespective of orientation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Materials Data on TeH14C2(NO2)4 by Materials Project

(CO(NH2)2)2Te(OH)6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight urea molecules and four Te(OH)6 clusters. In each Te(OH)6 cluster, 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 1.00 Å. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There is four shorter (1.94 Å) and two longer (1.98 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnH6Cl2O11 by Materials Project

Sn(H2O)3(ClO4)2 crystallizes in the hexagonal P6_3 space group. The structure is zero-dimensional and consists of four ClO4 clusters and two Sn(H2O)3 clusters. In each ClO4 cluster, there are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In each Sn(H2O)3 cluster, Sn is bonded in a 3-coordinate geometry to three equivalent O atoms. All Sn–O bond lengths are 2.28 Å. There are two 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 0.98 Å. O is bonded in a distorted water-like geometry to one Sn and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Walking with the Atoms in a Chemical Bond: A Perspective Using Quantum Phase Transition

Phase transitions happen at critical values of the controlling parameters, such as the critical temperature in classical phase transitions, and system critical parameters in the quantum case. However, true criticality happens only at the thermodynamic limit, when the number of particles goes to infinity with constant density. To perform the calculations for the critical parameters, a finite-size scaling approach was developed to extrapolate information from a finite system to the thermodynamic limit. With the advancement in the experimental and theoretical work in the field of ultra-cold systems, particularly trapping and controlling single atomic and molecular systems, one can ask: do finite systems exhibit quantum phase transition? To address this question, finite-size scaling for finite systems was developed to calculate the quantum critical parameters. The recent observation of a quantum phase transition in a single trapped 171 Yb + ion indicates the possibility of quantum phase transitions in finite systems. This perspective focuses on examining chemical processes at ultra-cold temperatures, as quantum phase transitions—particularly the formation and dissociation of chemical bonds—are the basic processes for understanding the whole of chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on TcC4NO4 by Materials Project

(TcCO4)2C4NC2N crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of two aziridine molecules, two C4N clusters, and four TcCO4 clusters. In each C4N cluster, there are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.74 Å. In the second C+3.50+ site, C+3.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.37 Å. N3- is bonded in a distorted bent 150 degrees geometry to four C+3.50+ atoms. In each TcCO4 cluster, Tc3- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Tc–O bond distances ranging from 1.71–1.89 Å. C+3.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.32 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tc3- atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Tc3- and one C+3.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Tc3- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Tc3- atom.

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