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DOE OSTI2020

Materials Data on CsMg6Bi by Materials Project

CsMg6Bi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded to ten Mg and two equivalent Bi atoms to form a mixture of face and corner-sharing CsMg10Bi2 cuboctahedra. There are a spread of Cs–Mg bond distances ranging from 3.50–3.62 Å. Both Cs–Bi bond lengths are 3.57 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cs, seven Mg, and two equivalent Bi atoms. There are a spread of Mg–Mg bond distances ranging from 3.29–3.51 Å. There are one shorter (3.54 Å) and one longer (3.66 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded in a 9-coordinate geometry to two equivalent Cs, three Mg, and two equivalent Bi atoms. The Mg–Mg bond length is 3.19 Å. Both Mg–Bi bond lengths are 3.32 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Cs and six Mg atoms. In the fourth Mg site, Mg is bonded in a distorted water-like geometry to four equivalent Mg and two equivalent Bi atoms. Both Mg–Bi bond lengths are 3.46 Å. Bi is bonded in a 12-coordinate geometry to two equivalent Cs and ten Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Te(H3O5)2 by Materials Project

(Cs2Te(H2O3)3)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one Cs2Te(H2O3)3 framework. In the Cs2Te(H2O3)3 framework, there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.14 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.52 Å. There are six 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 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the fifth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in an octahedral geometry to six O atoms. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. In the second Te site, Te is bonded in an octahedral geometry to six O atoms. All Te–O bond lengths are 1.95 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Cs, one H, and one Te atom. In the second O site, O is bonded in a 1-coordinate geometry to one Cs atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Cs, one H, and one Te atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Cs atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Cs, one H, and one Te atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Cs and one H atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Cs, one H, and one Te atom. In the eighth O site, O is bonded in a 2-coordinate geometry to two Cs, one H, and one Te atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two Cs, one H, and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2La10Ru2I17 by Materials Project

Cs2La10Ru2I17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve I atoms. There are a spread of Cs–I bond distances ranging from 4.24–4.60 Å. There are four inequivalent La sites. In the first La site, La is bonded to one Ru and five I atoms to form a mixture of edge and corner-sharing LaRuI5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The La–Ru bond length is 2.88 Å. There are a spread of La–I bond distances ranging from 3.23–3.48 Å. In the second La site, La is bonded to one Ru and five I atoms to form distorted LaRuI5 octahedra that share corners with five LaRu2I4 octahedra and edges with five LaRuI5 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. The La–Ru bond length is 2.83 Å. There are four shorter (3.28 Å) and one longer (3.49 Å) La–I bond lengths. In the third La site, La is bonded to two equivalent Ru and four I atoms to form a mixture of distorted edge and corner-sharing LaRu2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are one shorter (2.87 Å) and one longer (3.01 Å) La–Ru bond lengths. There are a spread of La–I bond distances ranging from 3.38–3.55 Å. In the fourth La site, La is bonded to one Ru and five I atoms to form a mixture of distorted edge and corner-sharing LaRuI5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The La–Ru bond length is 2.73 Å. There are a spread of La–I bond distances ranging from 3.25–3.52 Å. Ru is bonded to six La atoms to form edge-sharing RuLa6 octahedra. There are six inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to one Cs and three La atoms. In the second I site, I is bonded in a distorted T-shaped geometry to two equivalent Cs and three La atoms. In the third I site, I is bonded in a 4-coordinate geometry to one Cs and three La atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to two equivalent Cs and three La atoms. In the fifth I site, I is bonded in a distorted square co-planar geometry to four La atoms. In the sixth I site, I is bonded in a 2-coordinate geometry to two equivalent Cs and two La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2La10Os2I17 by Materials Project

Cs2La10Os2I17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve I atoms. There are a spread of Cs–I bond distances ranging from 4.25–4.61 Å. There are four inequivalent La sites. In the first La site, La is bonded to one Os and five I atoms to form a mixture of corner and edge-sharing LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. The La–Os bond length is 2.89 Å. There are a spread of La–I bond distances ranging from 3.22–3.50 Å. In the second La site, La is bonded to one Os and five I atoms to form distorted LaOsI5 octahedra that share corners with five LaOs2I4 octahedra and edges with five LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. The La–Os bond length is 2.84 Å. There are a spread of La–I bond distances ranging from 3.28–3.52 Å. In the third La site, La is bonded to two equivalent Os and four I atoms to form a mixture of distorted corner and edge-sharing LaOs2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are one shorter (2.86 Å) and one longer (3.02 Å) La–Os bond lengths. There are a spread of La–I bond distances ranging from 3.38–3.55 Å. In the fourth La site, La is bonded to one Os and five I atoms to form a mixture of distorted corner and edge-sharing LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The La–Os bond length is 2.74 Å. There are a spread of La–I bond distances ranging from 3.26–3.52 Å. Os is bonded to six La atoms to form edge-sharing OsLa6 octahedra. There are six inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to one Cs and three La atoms. In the second I site, I is bonded in a distorted T-shaped geometry to two equivalent Cs and three La atoms. In the third I site, I is bonded in a 4-coordinate geometry to one Cs and three La atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to two equivalent Cs and three La atoms. In the fifth I site, I is bonded in a distorted square co-planar geometry to four La atoms. In the sixth I site, I is bonded in a 2-coordinate geometry to two equivalent Cs and two La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs15W7N19 by Materials Project

Cs15W7N19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Cs–N bond distances ranging from 2.92–3.45 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Cs–N bond distances ranging from 2.95–3.56 Å. In the third Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Cs–N bond distances ranging from 2.97–3.18 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Cs–N bond distances ranging from 2.94–3.47 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Cs–N bond distances ranging from 2.93–3.53 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Cs–N bond distances ranging from 3.04–3.35 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Cs–N bond distances ranging from 3.05–3.50 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to three N3- atoms. There are a spread of Cs–N bond distances ranging from 2.87–3.33 Å. In the ninth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to five N3- atoms. There are a spread of Cs–N bond distances ranging from 3.02–3.71 Å. In the tenth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Cs–N bond distances ranging from 3.08–3.60 Å. In the eleventh Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to six N3- atoms. There are a spread of Cs–N bond distances ranging from 2.86–3.73 Å. In the twelfth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Cs–N bond distances ranging from 3.09–3.68 Å. In the thirteenth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Cs–N bond distances ranging from 2.99–3.30 Å. In the fourteenth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to five N3- atoms. There are a spread of Cs–N bond distances ranging from 2.85–3.61 Å. In the fifteenth Cs1+ site, Cs1+ is bonded in a hexagonal planar geometry to six N3- atoms. There are a spread of Cs–N bond distances ranging from 3.18–3.26 Å. In the sixteenth Cs1+ site, Cs1+ is bonded in a hexagonal planar geometry to six N3- atoms. There are a spread of Cs–N bond distances ranging from 3.15–3.29 Å. There are seven inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.79–1.95 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.79–1.97 Å. In the third W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.79–1.97 Å. In the fourth W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.82–1.99 Å. In the fifth W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.79–1.96 Å. In the sixth W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.82–2.00 Å. In the seventh W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There is two shorter (1.83 Å) and two longer (1.99 Å) W–N bond length. There are nineteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five Cs1+ and one W6+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two Cs1+ and two W6+ atoms. In the third N3- site, N3- is bonded in a 1-coordinate geometry to five Cs1+ and one W6+ atom. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three Cs1+ and two W6+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to four Cs1+ and two W6+ atoms. In the sixth N3- site, N3- is bonded in a 5-coordinate geometry to four Cs1+ and one W6+ atom. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to four Cs1+ and one W6+ atom. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to four Cs1+ and two W6+ atoms. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to five Cs1+ and one W6+ atom. In the tenth N3- site, N3- is bonded in a 1-coordinate geometry to five Cs1+ and one W6+ atom. In the eleventh N3- site, N3- is bonded in a 2-coordinate geometry to four Cs1+ and two W6+ atoms. In the twelfth N3- site, N3- is bonded in a 4-coordinate geometry to four Cs1+ and one W6+ atom. In the thirteenth N3- site, N3- is bonded in a 2-coordinate geometry to three Cs1+ and two W6+ atoms. In the fourteenth N3- site, N3- is bonded in a distorted linear geometry to four Cs1+ and two W6+ atoms. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to four Cs1+ and one W6+ atom. In the sixteenth N3- site, N3- is bonded in a 2-coordinate geometry to three Cs1+ and two W6+ atoms. In the seventeenth N3- site, N3- is bonded in a 2-coordinate geometry to two Cs1+ and two W6+ atoms. In the eighteenth N3- site, N3- is bonded in a 1-coordinate geometry to five Cs1+ and one W6+ atom. In the nineteenth N3- site, N3- is bonded in a 1-coordinate geometry to four Cs1+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2NaGaF6 by Materials Project

Cs2NaGaF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent GaF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent GaF6 octahedra, and faces with four equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Cs–F bond distances ranging from 3.18–3.40 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent NaF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent NaF6 octahedra, and faces with four GaF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cs–F bond distances ranging from 3.16–3.26 Å. Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent GaF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one GaF6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three shorter (2.31 Å) and three longer (2.40 Å) Na–F bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. All Ga–F bond lengths are 1.95 Å. In the second Ga3+ site, Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent NaF6 octahedra. All Ga–F bond lengths are 1.94 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Ga3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+, one Na1+, and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Self-re-adhering alkali-activated cement composite and its ability to mitigate corrosion of carbon steel in 300 °C hydrothermal environment

Cement-steel interface is a weak point of cement sheath integrity under the environments of high-temperature geothermal wells. This paper presents carbon steel (CS) adherence behaviors of 300 °C-autoclaved alkali-activated Calcium-Aluminate-Cement (CAC)/fly ash F (FAF) (Thermal Shock Resistant Cement, TSRC), granulated blast furnace slag (GBFS)/SiO 2 , and Ordinary Portland Cement (OPC)/SiO 2 blends. The composites’ ability to preserve the bond under the conditions of thermal shock (TS) and strong acid attack (pH 0.6 H 2 SO 4 /brine at 90 °C) as well as their ability to recover the damaged bond and provide steel corrosion protection after additional short-time 5-day curing at 300 °C were evaluated. GBFS/SiO 2 sheath underwent catastrophic failure in the first TS cycle; OPC/SiO 2 lost 78 % and TSRC 51 % of the bond strength in 6 cycles. Only TSRC-CS bond survived 30 days of strong acid exposure; OPC/SiO 2 bond failed after 18 days and GBFS/SiO 2 after 20 days. Addition of micro-glass fibers (MGF) to TSRC further improved its bond strength and CS corrosion protection. Samples of TSRC-CS cured for 30 days at 300 °C before the bond damage recovered 49 % of the damaged bond strength after additional short-time curing. The CS protected by the re-adhered TSRC showed low corrosion rate of 0.13 mm/year (TSRC-MGF), 0.2 mm/year (TSRC) vs. 0.64 mm/year for OPC/SiO 2 protected CS.

15 GEOTHERMAL ENERGY↗
DOE OSTI2020

Materials Data on CsUCl4O3 by Materials Project

CsUO3Cl4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to two O and eight Cl atoms. There are one shorter (3.25 Å) and one longer (3.28 Å) Cs–O bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.58–3.86 Å. U is bonded in a 3-coordinate geometry to three O and six Cl atoms. There are a spread of U–O bond distances ranging from 1.85–1.94 Å. There are a spread of U–Cl bond distances ranging from 2.77–3.46 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cs and one U atom. In the second O site, O is bonded in a single-bond geometry to one Cs and one U atom. In the third O site, O is bonded in a single-bond geometry to one U atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Cs and two equivalent U atoms. In the second Cl site, Cl is bonded in a trigonal non-coplanar geometry to two equivalent Cs and one U atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg6Ga by Materials Project

CsMg6Ga crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to eight Mg and two equivalent Ga atoms. There are a spread of Cs–Mg bond distances ranging from 4.06–4.30 Å. Both Cs–Ga bond lengths are 4.07 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to one Cs, four Mg, and one Ga atom. There are two shorter (3.05 Å) and two longer (3.06 Å) Mg–Mg bond lengths. The Mg–Ga bond length is 2.80 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Cs, two Mg, and two equivalent Ga atoms. There are one shorter (3.17 Å) and one longer (3.35 Å) Mg–Mg bond lengths. Both Mg–Ga bond lengths are 2.94 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs and eight Mg atoms. Both Mg–Mg bond lengths are 3.15 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. Ga is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSiSbO5 by Materials Project

CsSiSbO5 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.89–3.21 Å. In the second Cs1+ site, Cs1+ is bonded to six O2- atoms to form CsO6 octahedra that share corners with eight SbO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are four shorter (3.10 Å) and two longer (3.18 Å) Cs–O bond lengths. In the third Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Cs–O bond lengths are 2.88 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CsO6 octahedra, corners with two SbO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–83°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CsO6 octahedra, corners with two SbO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–83°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with four SbO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–67°. There are a spread of Sb–O bond distances ranging from 1.96–2.05 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with four SbO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–67°. There are a spread of Sb–O bond distances ranging from 1.96–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Cs1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Sb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNaF3 by Materials Project

CsNaF3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Cs–F bond distances ranging from 2.96–3.35 Å. Na is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Na–F bond distances ranging from 2.23–2.43 Å. There are three inequivalent F sites. In the first F site, F is bonded in a 2-coordinate geometry to three equivalent Cs and two equivalent Na atoms. In the second F site, F is bonded in a 5-coordinate geometry to two equivalent Cs and three equivalent Na atoms. In the third F site, F is bonded in a 5-coordinate geometry to four equivalent Cs and one Na atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Literature Review on Next Generation Solvent Isopar ® L Vapor Pressure Curve and the Partitioning of its Modifier and Extractant

The Next Generation Solvent (NGS) is set to replace the Original Caustic Side Solvent Extractant (CSSX) at the Salt Waste Processing Facility (SWPF). The Savannah River National Laboratory (SRNL) was requested by Savannah River Mission Completion (SRMC), formerly Savannah River Remediation (SRR), to perform a literature review on the following topics to address flammability concerns with the current solvent: Isopar ® L vapor pressure curve for NGS, partitioning ratio for the extractant MaxCalix and the modifier Cs-7SB, and high cesium concentration impacts on NGS radiolysis and potential solvent degradation rates in high cesium concentrations. The following conclusions and recommendations are made based on previous experimental work and literature: (1) Current SWPF flammable gas generation calculations use an Isopar ® L vapor pressure curve based on experimental testing with the Original CSSX solvent. No such testing to date has been performed with NGS. It is suggested that the decrease in Cs-7SB concentration for NGS compared to the Original CSSX solvent would lead to a slightly higher vapor pressure at all temperatures in SWPF vessels. A bounding NGS vapor pressure curve has been provided; it is recommended to see if these values would challenge current flammability controls and to perform testing if needed.(2) The partitioning ratio for Cs-7SB is known in the Original CSSX solvent with dilute nitric acid and caustic solutions. No tests could be found for the partitioning of Cs-7SB to dilute boric acid solutions; however, a similar partitioning ratio is expected. Due to the lipophilic alkyl chains on MaxCalix, it is expected to be even less soluble than BOBCalixC6 in the aqueous phase and should not be considered a significant contributor to the f organic term. Additionally, the reaction rate of N,N’,N’’-Tris(3,7-dimethyloctyl)guanidine (TiDG) or its degradation products with a hydrogen radical should be estimated/determined if they are found to be significant contributors to the f organic term. (3) NGS is expected to see much higher Cs concentrations at SWPF in comparison to its use at the Modular CSSX Unit (MCU). These higher Cs concentrations could influence radiolytic degradation rates of the solvent. NGS appears to be fairly stable to radiolytic degradation based on previous testing and its use at MCU. However, there has not been radiolytic flammable gas generation testing with NGS to date. There is a risk that the continued use of G-values obtained for flammable gases produced from the irradiation of the Original CSSX solvent is not bounding for NGS, but this is considered a very low risk due to the similarities in the composition of the solvents, as well as the conservatisms in the experimental design of the Original CSSX testing.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

From the laboratory to space: unveiling isomeric diversity of C 5 H 2 in the reaction of tricarbon (C 3 , X 1 Σ g + ) with the vinyl radical (C 2 H 3 , X 2 A′)

By connecting laboratory dynamics with cosmic observables, this work highlights the critical role of reactions between highly reactive species in shaping the molecular inventory of the interstellar medium and opens new windows into the spectroscopically elusive corners of astrochemical complexity. The gas phase formation of distinct C 5 H 2 isomers is explored through the bimolecular reaction of tricarbon (C 3 , X 1 Σ + g ) with the vinyl radical (C 2 H 3 , X 2 A′) at a collision energy of 44 ± 1 kJ mol −1 employing the crossed molecular beam technique augmented by electronic structure and Rice–Ramsperger–Kassel–Marcus (RRKM) calculations. This barrierless and exoergic reaction follows indirect dynamics and is initiated by the addition of tricarbon to the radical center of the vinyl radical forming a Cs symmetric doublet collisional complex (CCCCHCH 2 ). Subsequent low-barrier isomerization steps culminate in the resonantly stabilized 2,4-pentadiynyl-1 radical (CHCCCCH 2 ), which decomposes via atomic hydrogen loss. Statistical calculations identify linear, triplet pentadiynylidene (p2, X 3 Σ − g ) as the dominant product, while singlet carbenes ethynylcyclopropenylidene (p1, X 1 A′), pentatetraenylidene (p3, X 1 A 1 ), and ethynylpropadienylidene (p4, X 1 A′) are formed with lower branching ratios. The least stable isomer, 2-cyclopropen-1-ylidenethenylidene (‘eiffelene’; p5, X 1 A 1 ), remains thermodynamically feasible, but exhibits negligible branching ratios. Two isomers detected in TMC-1 to date (p1 and p3) possess significant dipole moments making them amenable to radio telescopic observations, whereas linear pentadiynylidene (p2; D ∞h ) is only traceable via infrared spectroscopy or through its cyanopentadiynylidene derivative (HCCCCCCN). This study highlights the isomer diversity accessed in the low temperature hydrocarbon chemistry of barrierless and exoergic bimolecular reactions involving two unstable, reactants in cold molecular clouds.

Medvedkov, Iakov A. [University of Hawai'i at Mano↗
DOE OSTI2020

Sorbmatech{sup R}Cs, an Innovative Highly Selective Cs Sorbent for Wastewater Decontamination - 20065

The treatment of radioactive wastewater from the operating nuclear industry (energy production, reprocessing of spent fuel, decommissioning of shut-down facilities, etc.) or in case of incidental or accidental situation (such as Fukushima Daichii NPP accident) is an important issue requiring constant improvement of the technologies and techniques used to prevent radioactive releases into the environment and/or to reduce the production of secondary waste. CEA, Orano and CTI are collaborating since 2014, with the support of the French government's program 'investments for the future', to develop Sorbmatech{sup R}Cs, an innovative and patented selective sorbent (Grandjean and Barre 2014) to deal with the removal of radioactive {sup 137}Cs, one of the most hazardous isotope to be managed in nuclear waste, highly efficient either in agitated reactor or in column process. Sorbmatech{sup R}Cs sorbent consists of mesoporous silica particles loaded with potassium-copper hexacyanoferrate nanoparticles (KCu-HCF). This peculiar structure enables much faster sorption kinetics compared to denser crystalline structures, such as Silicotitanate or Zeolite sorbents, whose drawback consists in hindering the diffusion process through the material, and whose larger sorbent particles slow down the ion exchange process. The equilibrium of Sorbmatech{sup R}Cs is reached in few minutes, even at high flow rates in a fixed-bed column process (up to 10 m.h{sup -1} Darcy velocity) with low drop pressure. Moreover, Sorbmatech{sup R}Cs can be used over a wide pH range from 2 to 10 and has a very high selectivity towards {sup 137}Cs even in brine solution (saline, mineral or sea water). This new sorbent also has a K{sub d} higher than 10{sup 5} mL.g{sup -1} depending on the salinity of the wastewater, enabling a highly efficient removal of Cs trace in radioactive wastewater compared to Cs selective sorbent such as Zeolites and Silicotitanates. Its radiological resistance enables the treatment of high, medium and low activity wastewater. The CEA-Orano-CTI/ALSYS partnership leads to the development of a simple and low-cost synthetic route, which demonstrated large-scale manufacturing of the product on a batch of 100 kg. Two products have been developed and are ready for short run market introduction so far with grain size well adapted either for column processes or agitated reactors.. Finally, the industrial implementation has been studied and largely benefits from the properties of the sorbent. Indeed, its high sorption kinetics enable high flow rates resulting in a decrease of operation times, unit sizes, and volumes of secondary waste produced. Moreover, Sorbmatech{sup R}Cs is designed to be combined into a full and integrated solution, ranging from preliminary optimization of operating conditions through numerical dimensioning model, industrial implementation and treatment of the wastewater (through cartridge or preconditioned columns systems developed thanks to Orano's extensive expertise), to long-term stabilization of generated waste (under progress). (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Quantum magnetism of iron-based ladders: Blocks, spirals, and spin flux

Motivated by increasing experimental evidence of exotic magnetism in low-dimensional iron-based materials, we present a comprehensive theoretical analysis of magnetic states of the multiorbital Hubbard ladder in the orbital-selective Mott phase (OSMP). Here, the model we used is relevant for iron-based compounds of the AFe 2 X 3 family (where A=Cs, Rb, Ba, K are alkali metals and X=S, Se are chalcogenides). To reduce computational effort, and obtain almost exact numerical results in the ladder geometry, we utilize a low-energy description of the Hubbard model in the OSMP—the generalized Kondo-Heisenberg Hamiltonian. Our main result is the doping vs interaction magnetic phase diagram. We reproduce the experimental findings on the AFe 2 X 3 materials, especially the exotic block magnetism of BaFe 2 Se 3 (antiferromagnetically coupled 2×2 ferromagnetic islands of the ↑↑↓↓ form). As in recent studies of the chain geometry, we also unveil block magnetism beyond the 2×2 pattern (with block sizes varying as a function of the electron doping) and also an interaction-induced frustrated block-spiral state (a spiral order of rigidly rotating ferromagnetic islands). Moreover, we predict new phases beyond the one-dimensional system: a robust regime of phase separation close to half filling, incommensurate antiferromagnetism for weak interaction, and a quantum spin-flux phase of staggered plaquette spin currents at intermediate doping. Finally, exploiting the bonding/antibonding band occupations, we provide an intuitive physical picture giving insight into the structure of the phase diagram.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Evaluation of the Radioactive Material Released in the Harborview Research and Training Building and Some Implications for Emergency Response

On 2 May 2019, during the 137 Cs source recovery operation, a source capsule in a research irradiator containing approximately 77.1 TBq was breached. Based on a geometric reconstruction analysis of the damage to the capsule, approximately 46.3 GBq (0.04%) was impacted by the chop saw (grinder) inside a mobile hot cell on the loading dock at the University of Washington Harborview Research and Training (HRT) Building. A very small fraction of the material impacted, less than 1%, was released from the mobile hot cell and then to the rest of the HRT Building. The objectives of this project were to assess the accidental release of 137 CsCl and its implications related to emergency response methods and the ramifications of 137 CsCl transport. The phenomenology of this event was also compared with past alkali halide dispersal events. The vast number of measurements and samples collected by the remediation contractors, the Department of Energy’s Nuclear Emergency Support Team, and the small number of retrospective samples collected by the authors informed the analysis. The techniques included (1) autoradiography and electron microscopy of samples collected from the HRT Building and the irradiator, (2) 3D visualization of deposition on surfaces and within the ventilation system, and (3) a study of the damage to the source capsule to evaluate the Cs particle size and particle composition due to the grinding accident. Subsequently, the cesium contaminant transport through the numerous pathways in the building was reconstructed to assess the deposition on surfaces as a function of particle size. Furthermore, the implications for emergency response are relevant to data quality and management. A Data Quality Objective guides data collection methods so that they have appropriate accuracy and precision for the intended application. Recommendations were made with respect to the sample collection protocols and archiving of samples.

46 - INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AN↗
DOE OSTI2020

Materials Data on CsU2(AsO9)2 by Materials Project

CsU2(AsO9)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 4-coordinate geometry to eleven O atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.83 Å. There are two inequivalent U sites. In the first U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.28 Å. In the second U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.30 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. All As–O bond lengths are 1.72 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a distorted single-bond geometry to one Cs and one U atom. In the fourth O site, O is bonded in a single-bond geometry to one Cs and one U atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Cs, one U, and one As atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Cs, one U, and one As atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Cs and one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one Cs and one O atom. The O–O bond length is 1.22 Å. In the fifteenth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one O atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Cs and one O atom. The O–O bond length is 1.23 Å. In the seventeenth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one O atom. In the eighteenth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Stern layers on RuO2 (100) and (110) in electrolyte: Surface X-ray scattering studies

Electrochemical Stern layers are observed on the surfaces of RuO 2 single crystals in 0.1 M CsF electrolyte. The Stern layers formed at the interfaces of RuO 2 (110) and (100) are compared to the previously reported Stern layer on Pt (111) [Liu et al., J. Phys. Chem. Lett., 9 (2018) 1265]. While the Cs + density profiles at the potentials close to hydrogen evolution reactions are similar, the hydration layers intervening the surface and the Cs + layer are significantly denser on RuO 2 surfaces than that on Pt(111) surface, reflecting the oxygen termination of RuO 2 surfaces. The overall similarities between Stern layers on ruthenium surfaces and platinum surface suggest the universal presence of Stern layers in all well-defined solid-electrolyte interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗