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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

133Xe Noble Gas Mass Spectrometry Measurement for High Purity Germanium Detector Performance Verification

Idaho National Laboratory produces quality control standards for laboratories that operate xenon radionuclide monitoring systems. Activities reported with each quality control standard are quantified using high purity germanium detectors. A collection of measurement capabilities are being set up at Idaho National Laboratory to establish an in-house high purity germanium detector performance verification system, with noble gas mass spectrometry being one of these measurement capabilities. The first noble gas mass spectrometry and high purity germanium measurement comparison is presented here. A Xe-133 gas sample was prepared and the activity was quantified with high purity germanium detectors. The Xe-133 sample was diluted with a known quantity of isotopically enriched Xe-126 gas; the resulting Xe-133 : Xe-126 atom ratio was calculated to be 1.15x10-4 +/- 2% at reference time t. An aliquot of this gas sample containing approximately 10 million Xe-133 atoms was introduced into a ThermoFisher Scientific Helix MC Plus noble gas mass spectrometer for analysis. The measured Xe-133 : Xe-126 atom ratio was determined to be 1.10x10-4 +/- 2% (1-sigma uncertainty) at reference time t, about 4.3% lower than the atom ratio determined with the measured high purity germanium activity.

46 - INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AN↗
DOE OSTI2020

Materials Data on XeN2(OF4)2 by Materials Project

XeF8(NO)2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight nitroxyl molecules and four XeF8 clusters. In each XeF8 cluster, Xe is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Xe–F bond distances ranging from 2.05–2.31 Å. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbXeF11 by Materials Project

XeNbF11 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four XeNbF11 ribbons oriented in the (1, 0, 0) direction. Xe is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Xe–F bond distances ranging from 1.97–2.45 Å. Nb is bonded in an octahedral geometry to six F atoms. There are a spread of Nb–F bond distances ranging from 1.88–2.04 Å. There are eight inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Nb atom. In the second F site, F is bonded in a distorted linear geometry to one Xe and one Nb atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the sixth F site, F is bonded in a single-bond geometry to one Nb atom. In the seventh F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Nb atom. In the eighth F site, F is bonded in a single-bond geometry to one Nb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsXeF11 by Materials Project

XeF5AsF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsF6 clusters and four XeF5 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.74–1.85 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In each XeF5 cluster, Xe is bonded in a distorted square pyramidal geometry to five F atoms. There are a spread of Xe–F bond distances ranging from 1.96–1.98 Å. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KXeO3F by Materials Project

XeKO3F crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Xe is bonded to three O and two equivalent F atoms to form distorted corner-sharing XeO3F2 square pyramids. There is two shorter (1.89 Å) and one longer (1.91 Å) Xe–O bond length. There are one shorter (2.39 Å) and one longer (2.54 Å) Xe–F bond lengths. K is bonded in a 6-coordinate geometry to six O and two equivalent F atoms. There are a spread of K–O bond distances ranging from 2.80–3.27 Å. There are one shorter (2.75 Å) and one longer (2.83 Å) K–F bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Xe and two equivalent K atoms. In the second O site, O is bonded in a 1-coordinate geometry to one Xe and one K atom. In the third O site, O is bonded in a 1-coordinate geometry to one Xe and three equivalent K atoms. F is bonded in a distorted rectangular see-saw-like geometry to two equivalent Xe and two equivalent K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Xe(BrF7)4 by Materials Project

XeCs2Br3F23BrF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four BrF5 clusters and one XeCs2Br3F23 framework. In each BrF5 cluster, Br is bonded in a square pyramidal geometry to five F atoms. There are a spread of Br–F bond distances ranging from 1.77–1.84 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Br atom. In the second F site, F is bonded in a single-bond geometry to one Br atom. In the third F site, F is bonded in a single-bond geometry to one Br atom. In the fourth F site, F is bonded in a single-bond geometry to one Br atom. In the XeCs2Br3F23 framework, Xe is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Xe–F bond distances ranging from 2.08–2.17 Å. Cs is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Cs–F bond distances ranging from 3.15–3.32 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a square pyramidal geometry to five F atoms. There is one shorter (1.75 Å) and four longer (1.84 Å) Br–F bond length. In the second Br site, Br is bonded in a square pyramidal geometry to five F atoms. There are a spread of Br–F bond distances ranging from 1.76–1.85 Å. There are thirteen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cs and one Br atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a distorted single-bond geometry to one Xe and two equivalent Cs atoms. In the fourth F site, F is bonded in a single-bond geometry to one Br atom. In the fifth F site, F is bonded in a distorted single-bond geometry to one Cs and one Br atom. In the sixth F site, F is bonded in a distorted single-bond geometry to one Cs and one Br atom. In the seventh F site, F is bonded in a single-bond geometry to one Br atom. In the eighth F site, F is bonded in a single-bond geometry to one Br atom. In the ninth F site, F is bonded in a distorted single-bond geometry to one Cs and one Br atom. In the tenth F site, F is bonded in a single-bond geometry to one Xe atom. In the eleventh F site, F is bonded in a single-bond geometry to one Xe atom. In the twelfth F site, F is bonded in a distorted single-bond geometry to one Xe and two equivalent Cs atoms. In the thirteenth F site, F is bonded in a distorted single-bond geometry to one Cs and one Br atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2Sb7H2Xe3F59 by Materials Project

(XeF5)3Hg2Sb7H2F44 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of six XeF5 clusters and one Hg2Sb7H2F44 sheet oriented in the (0, 1, 1) direction. In each XeF5 cluster, Xe is bonded in a distorted square pyramidal geometry to five F atoms. There is one shorter (1.96 Å) and four longer (1.97 Å) Xe–F bond length. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the Hg2Sb7H2F44 sheet, there are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Hg–F bond distances ranging from 2.32–2.51 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Hg–F bond distances ranging from 2.32–2.61 Å. There are seven inequivalent Sb sites. In the first Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. In the second Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.96 Å. In the third Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. In the fourth Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.94 Å. In the fifth Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.88–1.96 Å. In the sixth Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.95 Å. In the seventh Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.99 Å. There are two inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two F atoms. There is one shorter (0.97 Å) and one longer (1.55 Å) H–F bond length. In the second H site, H is bonded in a distorted linear geometry to two F atoms. There is one shorter (0.97 Å) and one longer (1.54 Å) H–F bond length. There are forty-four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Sb and one H atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Hg and one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a distorted linear geometry to one Hg and one Sb atom. In the eighth F site, F is bonded in a distorted single-bond geometry to one Hg and one Sb atom. In the ninth F site, F is bonded in a water-like geometry to one Hg and one Sb atom. In the tenth F site, F is bonded in a distorted single-bond geometry to one Hg and one H atom. In the eleventh F site, F is bonded in a distorted single-bond geometry to one Hg and one H atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a distorted linear geometry to one Hg and one Sb atom. In the sixteenth F site, F is bonded in a distorted water-like geometry to one Hg and one Sb atom. In the seventeenth F site, F is bonded in a water-like geometry to one Hg and one Sb atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the nineteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the twentieth F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-first F site, F is bonded in a bent 150 degrees geometry to one Sb and one H atom. In the twenty-second F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-third F site, F is bonded in a bent 150 degrees geometry to one Hg and one Sb atom. In the twenty-fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-eighth F site, F is bonded in a distorted linear geometry to one Hg and one Sb atom. In the twenty-ninth F site, F is bonded in a bent 150 degrees geometry to one Hg and one Sb atom. In the thirtieth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirty-first F site, F is bonded in a single-bond geometry to one Sb atom. In the thirty-second F site, F is bonded in a single-bond geometry to one Sb atom. In the thirty-third F site, F is bonded in a single-bond geometry to one Sb atom. In the thirty-fourth F site, F is bonded in a single-bond geometry to one Hg and one Sb atom. In the thirty-fifth F site, F is bonded in a distorted linear geometry to one Hg and one Sb atom. In the thirty-sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirty-seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the thirty-eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirty-ninth F site, F is bonded in a linear geometry to one Hg and one Sb atom. In the fortieth F site, F is bonded in a single-bond geometry to one Sb atom. In the forty-first F site, F is bonded in a distorted linear geometry to one Hg and one Sb atom. In the forty-second F site, F is bonded in a single-bond geometry to one Sb atom. In the forty-third F site, F is bonded in a single-bond geometry to one Sb atom. In the forty-fourth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2XeF16 by Materials Project

XeF5Sb2F11 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Sb2F11 clusters and two XeF5 clusters. In each Sb2F11 cluster, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 Å. There are eleven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the tenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In each XeF5 cluster, Xe is bonded in a square pyramidal geometry to five F atoms. There is four shorter (1.96 Å) and one longer (1.97 Å) Xe–F bond length. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSb3XeF23 by Materials Project

XeF5MgSb3F18 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four XeF5 clusters and one MgSb3F18 framework. In each XeF5 cluster, Xe is bonded in a square pyramidal geometry to five F atoms. All Xe–F bond lengths are 1.96 Å. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the MgSb3F18 framework, there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six F atoms to form MgF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are two shorter (2.02 Å) and four longer (2.04 Å) Mg–F bond lengths. In the second Mg site, Mg is bonded to six F atoms to form MgF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 15–26°. There are a spread of Mg–F bond distances ranging from 2.02–2.04 Å. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two MgF6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Sb–F bond distances ranging from 1.88–1.98 Å. In the second Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two MgF6 octahedra. The corner-sharing octahedra tilt angles range from 19–24°. There are a spread of Sb–F bond distances ranging from 1.88–1.98 Å. In the third Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two MgF6 octahedra. The corner-sharing octahedra tilt angles range from 15–29°. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. There are eighteen inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Mg and one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Mg and one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to one Mg and one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to one Mg and one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a linear geometry to one Mg and one Sb atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a bent 150 degrees geometry to one Mg and one Sb atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiSb3XeF23 by Materials Project

XeF5NiSb3F18 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four XeF5 clusters and one NiSb3F18 framework. In each XeF5 cluster, Xe is bonded in a square pyramidal geometry to five F atoms. There is four shorter (1.96 Å) and one longer (1.97 Å) Xe–F bond length. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the NiSb3F18 framework, there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six F atoms to form NiF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 25–33°. There are two shorter (2.03 Å) and four longer (2.04 Å) Ni–F bond lengths. In the second Ni site, Ni is bonded to six F atoms to form NiF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Ni–F bond distances ranging from 2.02–2.04 Å. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two NiF6 octahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Sb–F bond distances ranging from 1.89–1.98 Å. In the second Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two NiF6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Sb–F bond distances ranging from 1.89–1.98 Å. In the third Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two NiF6 octahedra. The corner-sharing octahedra tilt angles range from 20–33°. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. There are eighteen inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Ni and one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Ni and one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to one Ni and one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to one Ni and one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to one Ni and one Sb atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a bent 150 degrees geometry to one Ni and one Sb atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSb3XeF23 by Materials Project

XeF5CuSb3F18 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four XeF5 clusters and one CuSb3F18 framework. In each XeF5 cluster, Xe is bonded in a square pyramidal geometry to five F atoms. There are a spread of Xe–F bond distances ranging from 1.95–1.97 Å. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the CuSb3F18 framework, there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six F atoms to form CuF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 16–33°. There are a spread of Cu–F bond distances ranging from 1.93–2.25 Å. In the second Cu site, Cu is bonded to six F atoms to form CuF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Cu–F bond distances ranging from 1.94–2.13 Å. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Sb–F bond distances ranging from 1.88–2.02 Å. In the second Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Sb–F bond distances ranging from 1.89–2.02 Å. In the third Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 16–33°. There are a spread of Sb–F bond distances ranging from 1.89–1.96 Å. There are eighteen inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Cu and one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Cu and one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to one Cu and one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to one Cu and one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to one Cu and one Sb atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a linear geometry to one Cu and one Sb atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoSb3XeF23 by Materials Project

XeF5CoSb3F18 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four XeF5 clusters and one CoSb3F18 framework. In each XeF5 cluster, Xe is bonded in a square pyramidal geometry to five F atoms. There is one shorter (1.95 Å) and four longer (1.96 Å) Xe–F bond length. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the CoSb3F18 framework, there are two inequivalent Co sites. In the first Co site, Co is bonded to six F atoms to form CoF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. There are a spread of Co–F bond distances ranging from 2.06–2.08 Å. In the second Co site, Co is bonded to six F atoms to form CoF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are four shorter (2.06 Å) and two longer (2.08 Å) Co–F bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two CoF6 octahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of Sb–F bond distances ranging from 1.89–1.99 Å. In the second Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two CoF6 octahedra. The corner-sharing octahedra tilt angles range from 23–28°. There are a spread of Sb–F bond distances ranging from 1.88–1.98 Å. In the third Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two CoF6 octahedra. The corner-sharing octahedra tilt angles range from 20–35°. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. There are eighteen inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Co and one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Co and one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to one Co and one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to one Co and one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to one Co and one Sb atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a bent 150 degrees geometry to one Co and one Sb atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSb3XeF23 by Materials Project

XeF5MnSb3F18 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four XeF5 clusters and one MnSb3F18 framework. In each XeF5 cluster, Xe is bonded in a square pyramidal geometry to five F atoms. There is one shorter (1.95 Å) and four longer (1.96 Å) Xe–F bond length. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the MnSb3F18 framework, there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to six F atoms to form MnF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 25–34°. There are a spread of Mn–F bond distances ranging from 2.13–2.17 Å. In the second Mn site, Mn is bonded to six F atoms to form MnF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 15–32°. There are a spread of Mn–F bond distances ranging from 2.12–2.16 Å. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two MnF6 octahedra. The corner-sharing octahedra tilt angles range from 25–32°. There are a spread of Sb–F bond distances ranging from 1.89–1.98 Å. In the second Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two MnF6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Sb–F bond distances ranging from 1.89–1.98 Å. In the third Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two MnF6 octahedra. The corner-sharing octahedra tilt angles range from 15–34°. There are a spread of Sb–F bond distances ranging from 1.89–1.96 Å. There are eighteen inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Mn and one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Mn and one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to one Mn and one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to one Mn and one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a linear geometry to one Mn and one Sb atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a bent 150 degrees geometry to one Mn and one Sb atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSb3XeF23 by Materials Project

XeF5ZnSb3F18 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four XeF5 clusters and one ZnSb3F18 framework. In each XeF5 cluster, Xe is bonded in a square pyramidal geometry to five F atoms. There is one shorter (1.95 Å) and four longer (1.96 Å) Xe–F bond length. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the ZnSb3F18 framework, there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six F atoms to form ZnF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Zn–F bond distances ranging from 2.05–2.09 Å. In the second Zn site, Zn is bonded to six F atoms to form ZnF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 26–34°. There are two shorter (2.07 Å) and four longer (2.08 Å) Zn–F bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Sb–F bond distances ranging from 1.88–1.98 Å. In the second Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. There are a spread of Sb–F bond distances ranging from 1.89–1.98 Å. In the third Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 20–34°. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. There are eighteen inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Zn and one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Zn and one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to one Zn and one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to one Zn and one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to one Zn and one Sb atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a bent 150 degrees geometry to one Zn and one Sb atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrXeF10 by Materials Project

XeF5CrF5 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of sixteen XeF5 clusters and four CrF5 ribbons oriented in the (1, 0, 0) direction. In each XeF5 cluster, Xe is bonded in a 5-coordinate geometry to five F atoms. There is three shorter (1.98 Å) and two longer (1.99 Å) Xe–F bond length. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In each CrF5 ribbon, there are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six F atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Cr–F bond distances ranging from 1.76–1.97 Å. In the second Cr site, Cr is bonded to six F atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Cr–F bond distances ranging from 1.76–1.98 Å. There are ten inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cr atom. In the second F site, F is bonded in a single-bond geometry to one Cr atom. In the third F site, F is bonded in a bent 150 degrees geometry to two Cr atoms. In the fourth F site, F is bonded in a single-bond geometry to one Cr atom. In the fifth F site, F is bonded in a single-bond geometry to one Cr atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to two Cr atoms. In the seventh F site, F is bonded in a single-bond geometry to one Cr atom. In the eighth F site, F is bonded in a single-bond geometry to one Cr atom. In the ninth F site, F is bonded in a single-bond geometry to one Cr atom. In the tenth F site, F is bonded in a single-bond geometry to one Cr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Short-lived noble gas effluent trends from a research reactor

An understanding of anthropogenic sources of radioactive noble gases in the atmosphere is needed to enhance the discrimination ability of the International Monitoring System's sensors. These sources include commercial and research nuclear reactors and medical isotope production facilities. While abiding by local environmental ordinances these facilities all emit noble gas radioisotopes through normal operation. Here, this research presents measurements and analysis of noble gas isotopes ( 41 Ar, 135 Xe, 135m Xe, 137 Xe, 138 Xe, 87 Kr, 88 Kr, and 89 Kr) made directly at the stack of the High Flux Isotope Reactor (HFIR) at Oak Ridge National Laboratory. The Xe and Kr noble gases are concurrently observed with 41 Ar, a neutron activation product, when the reactor is operational. The magnitude of the Xe and Kr noble gases released is not constant over the HFIR cycle, but they temporally match the 41 Ar trend. An isotope activity ratio analysis of these shorter lived isotopes combined with the observation of the cycle's temporal trend helps understand the noble gas production mechanism at the HFIR. Isotopes with short half-lives are not useful for long-range environmental monitoring. However, these measurements could potentially be combined with atmospheric modeling to predict the background source term of the longer-lived Xe ratios at a monitoring station.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

Charge influence on point defect interactions with xenon bubbles in uranium dioxide

The interaction of xenon (Xe) bubbles with small self-defects in uranium dioxide (UO2) has been studied using molecular statics simulations. The results show that the pressure and size of bubbles have a minimal impact on the heterogeneity of the interaction between a charge neutral Xe bubble and charged point defects, while the local charge distribution around the bubble overwhelmingly determines the interaction strength and critical interaction distance. The charge effect on the interactions between Xe bubbles and defects was further confirmed by assessing the point defect interaction energies with negatively or positively charged Xe bubbles. The Xe density, or pressure, has a much smaller effect on the interaction energy between charged bubbles and small defects at least for low and medium pressure bubbles. The interactions between charged Xe bubbles and point defects basically follow the Coulomb electrostatic interaction law, which is independent of the empirical potentials employed for the Xe–UO2 system in this work.

Yang, L. (ORCID:0000000322166071)↗
NASA NTRS1985

A review of noble gas geochemistry in relation to early Earth history

One of the most fundamental noble gas constraints on early Earth history is derived from isotopic differences in (129)Xe/(130)Xe between various terrestrial materials. The short half life (17 m.y.) of extinct (129I, parent of (129)Xe, means that these differences must have been produced within the first 100 m.y. after terrestrial accretion. The identification of large anomalies in (129)Xe/(130)Xe in mid ocean ridge basalts (MORB), with respect to atmospheric xenon, suggests that the atmosphere and upper mantle have remained separate since that time. This alone is a very strong argument for early catastrophic degassing, which would be consistent with an early fractionation resulting in core formation. However, noble gas isotopic systematics of oceanic basalts show that the mantle cannot necessarily be regarded as a homogeneous system, since there are significant variations in (3)He/(4)He, (40)Ar/(36)Ar, and (129)Xe/(130)Xe. Therefore, the early degassing cannot be considered to have acted on the whole mantle. The specific mechanisms of degassing, in particular the thickness and growth of the early crust, is an important variable in understanding present day noble gas inventories. Another constraint can be obtained from rocks that are thought to be derived from near the lithosphere asthenosphere boundary: ultramafic xenoliths.

Kurz, M. D.↗