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At least 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs9Fe2S7 by Materials Project

Cs9Fe2S7 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cs–S bond distances ranging from 3.29–3.59 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.63 Å) and three longer (3.68 Å) Cs–S bond lengths. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cs–S bond distances ranging from 3.67–3.84 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three equivalent S2- atoms. All Cs–S bond lengths are 3.56 Å. In the fifth Cs1+ site, Cs1+ is bonded to six S2- atoms to form distorted CsS6 octahedra that share corners with three equivalent FeS4 tetrahedra. There are three shorter (3.61 Å) and three longer (3.91 Å) Cs–S bond lengths. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Fe–S bond lengths are 2.26 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent CsS6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are three shorter (2.32 Å) and one longer (2.37 Å) Fe–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe+2.50+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to seven Cs1+ and one Fe+2.50+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2FeOF5 by Materials Project

Cs2FeOF5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to ten F atoms. There are a spread of Cs–F bond distances ranging from 3.04–3.48 Å. Fe is bonded in an octahedral geometry to one O and five F atoms. The Fe–O bond length is 2.10 Å. There is one shorter (1.91 Å) and four longer (1.95 Å) Fe–F bond length. O is bonded in a single-bond geometry to one Fe atom. There are three inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to four equivalent Cs and one Fe atom. In the second F site, F is bonded in a single-bond geometry to four equivalent Cs and one Fe atom. In the third F site, F is bonded in a single-bond geometry to four equivalent Cs and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMnBi by Materials Project

CsMnBi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Cs is bonded in a 4-coordinate geometry to four equivalent Mn and five equivalent Bi atoms. All Cs–Mn bond lengths are 4.08 Å. There are four shorter (3.88 Å) and one longer (4.35 Å) Cs–Bi bond lengths. Mn is bonded to four equivalent Cs and four equivalent Bi atoms to form a mixture of distorted edge and face-sharing MnCs4Bi4 tetrahedra. All Mn–Bi bond lengths are 2.94 Å. Bi is bonded in a 9-coordinate geometry to five equivalent Cs and four equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Cl5O by Materials Project

(Cs3Cl5)2O2 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional and consists of two water molecules and one Cs3Cl5 framework. In the Cs3Cl5 framework, Cs is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.29–3.85 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 7-coordinate geometry to six equivalent Cs and one Cl atom. The Cl–Cl bond length is 2.66 Å. In the second Cl site, Cl is bonded in a 4-coordinate geometry to four equivalent Cs atoms. In the third Cl site, Cl is bonded in a 7-coordinate geometry to six equivalent Cs and one Cl atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3BAsP by Materials Project

Cs3BAsP crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two Cs3BAsP sheets oriented in the (0, 1, 0) direction. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one As3- atom. The Cs–As bond length is 3.71 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one As3- and one P3- atom. The Cs–As bond length is 3.91 Å. The Cs–P bond length is 3.59 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to two equivalent As3- and two equivalent P3- atoms. There are one shorter (3.80 Å) and one longer (3.81 Å) Cs–As bond lengths. There are one shorter (3.82 Å) and one longer (3.91 Å) Cs–P bond lengths. B3+ is bonded in a linear geometry to one As3- and one P3- atom. The B–As bond length is 1.90 Å. The B–P bond length is 1.77 Å. As3- is bonded in a 1-coordinate geometry to four Cs1+ and one B3+ atom. P3- is bonded in a 1-coordinate geometry to three Cs1+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsGa2Au3 by Materials Project

CsAu3Ga2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 11-coordinate geometry to eleven Au atoms. There are a spread of Cs–Au bond distances ranging from 3.51–3.92 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 5-coordinate geometry to four equivalent Cs and four equivalent Ga atoms. There are two shorter (2.64 Å) and two longer (2.78 Å) Au–Ga bond lengths. In the second Au site, Au is bonded in a 4-coordinate geometry to three equivalent Cs and four equivalent Ga atoms. There are two shorter (2.73 Å) and two longer (2.75 Å) Au–Ga bond lengths. In the third Au site, Au is bonded in a 11-coordinate geometry to four equivalent Cs and four equivalent Ga atoms. There are two shorter (2.64 Å) and two longer (2.82 Å) Au–Ga bond lengths. Ga is bonded in a 6-coordinate geometry to six Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg6BO7 by Materials Project

CsMg6BO7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Cs is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cs–O bond distances ranging from 2.54–3.03 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with five MgO5 square pyramids and edges with four equivalent MgO6 octahedra. There are one shorter (1.98 Å) and four longer (2.47 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with five MgO5 square pyramids and edges with four equivalent MgO6 octahedra. There are one shorter (1.96 Å) and four longer (2.47 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded in a 1-coordinate geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.93–2.59 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, edges with four equivalent MgO6 octahedra, and edges with four MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of Mg–O bond distances ranging from 1.93–2.51 Å. B is bonded in a linear geometry to two O atoms. Both B–O bond lengths are 1.31 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cs, four equivalent Mg, and one B atom. In the second O site, O is bonded in a distorted single-bond geometry to one Cs, four equivalent Mg, and one B atom. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra and edges with four equivalent OCs2Mg4 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fourth O site, O is bonded to two equivalent Cs and four Mg atoms to form OCs2Mg4 octahedra that share corners with four equivalent OCs2Mg4 octahedra and edges with six OMg6 octahedra. The corner-sharing octahedra tilt angles range from 3–28°. In the fifth O site, O is bonded in a square co-planar geometry to four Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsPSO2 by Materials Project

CsPSO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.29 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to four S2- and three O2- atoms. There are a spread of Cs–S bond distances ranging from 3.69–3.74 Å. There are a spread of Cs–O bond distances ranging from 3.11–3.23 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four S2- and four O2- atoms. There are a spread of Cs–S bond distances ranging from 3.80–4.16 Å. There are a spread of Cs–O bond distances ranging from 3.06–3.51 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.97 Å. There is one shorter (1.50 Å) and two longer (1.64 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.96 Å. There is one shorter (1.50 Å) and two longer (1.65 Å) P–O bond length. In the third P5+ site, P5+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.97 Å. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two Cs1+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Cs1+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5YO4 by Materials Project

Cs5YO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.94–3.16 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.86–3.32 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.31 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.90–3.34 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.70 Å. Y3+ is bonded in a tetrahedral geometry to four O2- atoms. There are two shorter (2.16 Å) and two longer (2.18 Å) Y–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Y3+ atom. In the second O2- site, O2- is bonded to five Cs1+ and one Y3+ atom to form distorted corner-sharing OCs5Y octahedra. The corner-sharing octahedral tilt angles are 62°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Y3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5FeO4 by Materials Project

Cs5FeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.85–3.28 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.77–3.42 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.81–3.22 Å. In the fourth 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 3.01–3.45 Å. In the fifth Cs1+ site, Cs1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.88–2.97 Å. Fe3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.93–1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5U2S4ICl8 by Materials Project

Cs5U2S4ICl8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to two equivalent S2-, one I1-, and seven Cl1- atoms. Both Cs–S bond lengths are 3.97 Å. The Cs–I bond length is 3.87 Å. There are a spread of Cs–Cl bond distances ranging from 3.51–3.90 Å. In the second Cs1+ site, Cs1+ is bonded to two equivalent I1- and four equivalent Cl1- atoms to form corner-sharing CsI2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cs–I bond lengths are 3.87 Å. All Cs–Cl bond lengths are 3.61 Å. U6+ is bonded in a 8-coordinate geometry to four equivalent S2- and four Cl1- atoms. All U–S bond lengths are 2.80 Å. There are two shorter (2.68 Å) and two longer (2.78 Å) U–Cl bond lengths. S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent U6+, one S2-, and two equivalent Cl1- atoms. The S–S bond length is 2.07 Å. Both S–Cl bond lengths are 3.45 Å. I1- is bonded to six Cs1+ atoms to form corner-sharing ICs6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one U6+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+, one U6+, and two equivalent S2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTlCl3 by Materials Project

CsTlCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs is bonded to twelve Cl atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight equivalent TlCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.89–4.00 Å. Tl is bonded to six Cl atoms to form TlCl6 octahedra that share corners with six equivalent TlCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Tl–Cl bond lengths are 2.79 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted edge, face, and corner-sharing ClCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the second Cl site, Cl is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted edge, face, and corner-sharing ClCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third Cl site, Cl is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted edge, face, and corner-sharing ClCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5Th(PS4)3 by Materials Project

Cs5Th(PS4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.51–3.92 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.38–3.90 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.62–4.18 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–4.08 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–3.97 Å. Th4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Th–S bond distances ranging from 2.87–3.16 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.01–2.07 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.00 Å) and three longer (2.07 Å) P–S bond lengths. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.09 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, one Th4+, and one P5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Cs1+, one Th4+, and one P5+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, one Th4+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, one Th4+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+, one Th4+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+, one Th4+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a distorted single-bond geometry to three Cs1+, one Th4+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+, one Th4+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+ and one P5+ atom. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+ and one P5+ atom. In the twelfth S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2HgAu by Materials Project

Cs2AuHg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Cs2AuHg ribbons oriented in the (0, 1, 0) direction. Cs is bonded in a linear geometry to one Au and one Hg atom. The Cs–Au bond length is 3.35 Å. The Cs–Hg bond length is 4.12 Å. Au is bonded in a linear geometry to two equivalent Cs atoms. Hg is bonded in a linear geometry to two equivalent Cs atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3P3HO9 by Materials Project

Cs3P3HO9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to two equivalent H1+ and seven O2- atoms. There are one shorter (3.27 Å) and one longer (3.38 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 2.97–3.73 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.61 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Cs–H bond length is 3.33 Å. There are a spread of Cs–O bond distances ranging from 2.96–3.57 Å. There are three inequivalent P+4.67+ sites. In the first P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.65 Å) P–O bond length. In the second P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.64 Å) P–O bond length. In the third P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. H1+ is bonded in a 3-coordinate geometry to three Cs1+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P+4.67+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P+4.67+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P+4.67+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one P+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P+4.67+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Characterization of Tank 11H samples from tank closure cesium removal (TCCR) Batch 3 - intermediate and final samples

Savannah River Remediation (SRR) is currently operating the Tank Closure Cesium Removal (TCCR) process to remove 137 Cs from tank waste supernate using an ion exchange process. The TCCR unit processes dissolved salt from Tank 10H through a series of ion exchange columns containing crystalline silicotitanate (CST) and the effluent is then discharged to Tank 11H. Four interim samples pulled from Tank 11H during and just after the completion of processing of Batch 3 through the TCCR process have been analyzed for 137 Cs activity and density. The 137 Cs activity was found to decrease with each subsequent sample, which is consistent with the addition of decontaminated solution to Tank 11H. When compared to the expected composition from mixing the Tank 10H Batch 3 feed with the material already present in Tank 11H, the bulk chemical composition was as expected. A corrosion control sample collected from Tank 11H in June 2020 showed changes in the chemical composition and 137 Cs activity when compared to the composition measured at the end of Batch 2 processing. As there were no additions made to the tank during this period, these changes were attributed to leaching of the solids present in Tank 11H. Revision 1 of this report contains additional analyses of the fourth interim sample including inductively coupled plasma – mass spectrometry (ICP-MS) results and activities of other radionuclides. These results are consistent with the previously reported results, showing leaching from the Tank 11H heel. Notably, the 90 Sr activity was about 2.7x higher than calculated from a mixture of the original Tank 11H supernate and the Tank 10H supernate as treated by TCCR, suggesting additional leaching of Sr from the Tank 11H heel solids. In addition, Revision 1 includes analysis results for the Batch 3 Post-Production surface and variable depth samples collected in October of 2020. The Post-Production surface sample was similar in composition to the fourth interim surface sample, except for the increased Cs-137 and oxalate concentrations that were presumably associated with leaching of the Tank 11H heel solids.

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

Observation of Extraordinary Vibration Scatterings Induced by Strong Anharmonicity in Lead‐Free Halide Double Perovskites

Abstract Lead‐free halide double perovskites provide a promising solution for the long‐standing issues of lead‐containing halide perovskites, i.e., the toxicity of Pb and the low stability under ambient conditions and high‐intensity illumination. Their light‐to‐electricity or thermal‐to‐electricity conversion is strongly determined by the dynamics of the corresponding lattice vibrations. Here, the measurement of lattice dynamics is presented in a prototypical lead‐free halide double perovskite(Cs 2 NaInCl 6 ). The quantitative measurements and first‐principles calculations show that the scatterings among lattice vibrations at room temperature are at the timescale of ≈1 ps, which stems from the extraordinarily strong anharmonicity in Cs 2 NaInCl 6 . Further the degree of anharmonicity of each type of atom is quantitatively characterized in the Cs 2 NaInCl 6 single crystal, which stems from the interatomic forces, and demonstrate that this strong anharmonicity is synergistically contributed by the bond hierarchy, the tilting of the NaCl 6 and InCl 6 octahedral units, and the rattling of Cs + ions. Consequently, the crystalline Cs 2 NaInCl 6 possesses an ultralow thermal conductivity of ≈0.43 W mK −1 at room temperature, and a weak temperature dependence ofT −0.41 . These findings uncovered the underlying mechanisms behind the dynamics of lattice vibrations in double perovskites, which can largely benefit the design of optoelectronics and thermoelectrics based on halide double perovskites.

Chemistry↗
DOE OSTI2024

The Role of Alkalis in Orchestrating Uranyl-Peroxide Reactivity Leading to Direct Air Capture of Carbon Dioxide

Spectator ions have known and emerging roles in aqueous metal-cation chemistry, respectively directing solubility, speciation, and reactivity. Here, in this work, we isolate and structurally characterize the last two metastable members of the alkali uranyl triperoxide series, the Rb + and Cs + salts (Cs-U 1 and Rb-U 1 ). We document their rapid solution polymerization via small-angle X-ray scattering, which is compared to the more stable Li + , Na + and K + analogues. To understand the role of the alkalis, we also quantify alkali-hydroxide promoted peroxide deprotonation and decomposition, which generally exhibits increasing reactivity with increasing alkali size. Cs-U 1 , the most unstable of the uranyl triperoxide monomers, undergoes ambient direct air capture of CO 2 in the solid-state, converting to Cs 4 [U VI O 2 (CO 3 ) 3 ], evidenced by single-crystal X-ray diffraction, transmission electron microscopy, and Raman spectroscopy. We have attempted to benchmark the evolution of Cs-U 1 to uranyl tricarbonate, which involves a transient, unstable hygroscopic solid that contains predominantly pentavalent uranium, quantified by X-ray photoelectron spectroscopy. Powder X-ray diffraction suggests this intermediate state contains a hydrous derivative of CsU V O 3 , where the parent phase has been computationally predicted, but not yet synthesized.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗