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At least 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Homologous Alkali Metal Copper Rare-Earth Chalcogenides A 2 Cu 2 n Ln 4 Q 7+ n ( n = 1, 2, 3)

Twenty-seven new members of the A 2 Cu 2n Ln 4 Q 7+n (A = Cs, Rb; Ln = La-Nd, Sm, Gd-Yb; Q = S, Se) homologous series were synthesized in one of three structural types (indicated by n = 1, 2, 3). All the compounds contained 3D frameworks with alkali-metal-containing tunnels. For each increment in n, one Cu 2 Q was added, which was incorporated into the framework as an edge-sharing tetrahedron by replacing a square planar chalcogenide site. High-throughput DFT calculations predicted many of the phases to be thermodynamically stable. These predictions were compared with the synthesis results for the phases formed in each composition space. In the syntheses, heavier lanthanides showed a preference to start forming the n = 3 ACu 3 Ln 2 Q 5 , which is consistent with the predictions. RbCuNd 2 Se 4 and RbCuTb 2 Se 4 were found to be thermally stable under vacuum at temperatures up to 1000 °C. Optical measurements revealed band gaps of 1.55(5) and 1.62(5) eV for CsCuCe 2 Se 4 and RbCuTb 2 Se 4 , respectively, and a work function of 4.83(5) eV for CsCuPr 2 Se 4 . Additionally, some n = 3 ACu 3 Ln 2 Qs compounds exhibit a negative phonon mode because of a copper atom coordination, which may distort to a trigonal planar geometry at sufficiently low temperatures. The dynamic instabilities and the predicted distortion in the copper tetrahedra for the n = 3 ACu 3 Ln 2 Q 5 compounds were found to have a linear relationship with the atomic number of the lanthanides and the electronegativity of the lanthanides. In conclusion, the A 2 Cu 2 n Ln 4 Q 7+n compounds can potentially find application as high-temperature thermoelectric materials and other semiconductors.

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

Materials Data on CsSi2SbO7 by Materials Project

CsSi2SbO7 crystallizes in the orthorhombic Pna2_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 three O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.28 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.48 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.59 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–51°. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. All Si–O bond lengths are 1.63 Å. There are three 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 SbO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Sb–O bond distances ranging from 1.97–2.02 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Sb–O bond distances ranging from 2.00–2.02 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one Si4+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. 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 bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Sb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Si4+ and one Sb5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Eu(Si2O5)3 by Materials Project

Cs3Eu(Si2O5)3 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 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.69 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.79 Å. In the third Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.55 Å. Eu3+ is bonded to six O2- atoms to form EuO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Eu–O bond distances ranging from 2.31–2.38 Å. There are six 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 EuO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one Eu3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Cs1+, one Eu3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Cs1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Eu3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+, one Eu3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one Eu3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+, one Eu3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNa2H4Cl3O2 by Materials Project

CsNa2H4O2Cl3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two Cl1- atoms. There are one shorter (3.45 Å) and one longer (3.46 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two Cl1- atoms. There are one shorter (3.42 Å) and one longer (3.46 Å) Cs–Cl bond lengths. There are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to two O2- and four Cl1- atoms to form a mixture of corner and face-sharing NaCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 43–70°. There are one shorter (2.40 Å) and one longer (2.45 Å) Na–O bond lengths. There are a spread of Na–Cl bond distances ranging from 2.81–2.98 Å. In the second Na1+ site, Na1+ is bonded to two O2- and four Cl1- atoms to form a mixture of corner and face-sharing NaCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 43–68°. There are one shorter (2.39 Å) and one longer (2.42 Å) Na–O bond lengths. There are a spread of Na–Cl bond distances ranging from 2.81–2.90 Å. In the third Na1+ site, Na1+ is bonded to two O2- and four Cl1- atoms to form a mixture of distorted corner and face-sharing NaCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 2–70°. Both Na–O bond lengths are 2.41 Å. There are a spread of Na–Cl bond distances ranging from 2.87–3.01 Å. In the fourth Na1+ site, Na1+ is bonded to two O2- and four Cl1- atoms to form a mixture of distorted corner and face-sharing NaCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. There are one shorter (2.39 Å) and one longer (2.40 Å) Na–O bond lengths. There are a spread of Na–Cl bond distances ranging from 2.80–3.09 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Na1+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Na1+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Na1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Na1+ atoms. In the fifth Cl1- site, Cl1- is bonded to two Cs1+ and four Na1+ atoms to form distorted corner-sharing ClCs2Na4 octahedra. The corner-sharing octahedral tilt angles are 2°. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to two Cs1+ and four Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Radiation‐Induced Defects in Uranyl Trinitrate Solids

Abstract Actinides are inherently radioactive; thus, ionizing radiation is emitted by these elements can have profound effects on its surrounding chemical environment through the formation of free radical species. While previous work has noted that the presence of free radicals in the system impacts the redox state of the actinides, there is little atomistic understanding of how these metal cations interact with free radicals. Herein, we explore the effects of radiation (UV and γ) on three U(VI) trinitrate complexes, M[UO 2 (NO 3 ) 3 ] (where M=K + , Rb + , Cs + ), and their respective nitrate salts in the solid state via electron paramagnetic resonance (EPR) and Raman spectroscopy paired with Density Functional Theory (DFT) methods. We find that the alkali salts form nitrate radicals under UV and γ irradiation, but also note the presence of additional degradation products. M[UO 2 (NO 3 ) 3 ] solids also form nitrate radicals and additional DFT calculations indicate the species corresponds to a change from the bidentate bound nitrate anion into a monodentate NO 3 • radical. Computational studies also highlight the need to include the second sphere coordination environment around the [UO 2 (NO 3 ) 3 ] 0,1 species to gain agreement between the experimental and predicted EPR signatures.

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

Materials Data on Cs2Te3As by Materials Project

Cs2AsTe3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Cs2AsTe3 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to one As2- atom. The Cs–As bond length is 4.27 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one As2- and five Te atoms. The Cs–As bond length is 3.92 Å. There are a spread of Cs–Te bond distances ranging from 3.87–3.98 Å. As2- is bonded in a 4-coordinate geometry to two Cs1+, one As2-, and two Te atoms. The As–As bond length is 2.46 Å. There are one shorter (2.59 Å) and one longer (2.77 Å) As–Te bond lengths. There are three inequivalent Te sites. In the first Te site, Te is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one As2- atom. In the second Te site, Te is bonded in a distorted water-like geometry to one Cs1+, one As2-, and one Te atom. The Te–Te bond length is 2.81 Å. In the third Te site, Te is bonded in a 2-coordinate geometry to two equivalent Cs1+ and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4AsH5Se3O16 by Materials Project

Cs4AsH5Se3O16 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to one H1+ and ten O2- atoms. The Cs–H bond length is 3.36 Å. There are a spread of Cs–O bond distances ranging from 3.03–3.78 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 3.02–3.21 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.59 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to one H1+ and nine O2- atoms. The Cs–H bond length is 3.25 Å. There are a spread of Cs–O bond distances ranging from 3.11–3.51 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.68–1.75 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+ and two O2- atoms. There is one shorter (1.02 Å) and one longer (1.66 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to one Cs1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.46 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.50 Å) H–O bond length. There are three inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.68 Å) and one longer (1.69 Å) Se–O bond length. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.80 Å. In the third Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.79 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Cs1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one H1+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two Cs1+, one H1+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two Cs1+, one H1+, and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one H1+, and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one As5+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one As5+, and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one As5+, and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one As5+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsPr(SO6)2 by Materials Project

CsPr(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.50 Å. Pr is bonded in a 8-coordinate geometry to nine O atoms. There are a spread of Pr–O bond distances ranging from 2.43–3.18 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.44–1.53 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one Pr and one S atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Cs, one Pr, and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Pr and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cs and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one Pr atom. In the eighth O site, O is bonded in a distorted linear geometry to one Pr and one S atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Cs and one Pr atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs, one Pr, and one S atom. In the eleventh O site, O is bonded in a water-like geometry to one Cs and one O atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs, one Pr, and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

High-throughput micro-scale bandgap mapping for perovskite-inspired materials with complex composition space

Abstract To realize the full promise of high-throughput experimental workflows, the rate of sample synthesis must be matched by that of characterization. Of growing interest are contactless optical techniques that can rapidly measure material homogeneity and properties. Here, we present a hyperspectral imaging method to measure local optical bandgap distributions within samples, utilizing spatially-resolved reflectance spectra coupled with automated data analysis. We collect approximately one million optical bandgap data across the compositional space of Cs 3 (Bi x Sb 1-x ) 2 (Br y I 1-y ) 9 perovskite-inspired materials. Our results show non-monotonic bandgap variations (i.e., bandgap bowing) along six composition gradient sequences, in addition to identifying samples with multiple bandgaps in statistics. High-throughput transient absorption spectroscopy reveals that within these compositions, the depletion of the ground state carriers to excited states occurred at discrete energy levels with independent carrier dynamics, consistent with the bandgap observation and indicative of phase separation. This work demonstrates the potential for rapid optical measurements to assess material quality and homogeneity in a high-throughput experimental setting, supporting screening and recipe optimization of optoelectronic material candidates with desired carrier dynamics and optical properties.

Science & Technology - Other Topics↗
DOE OSTI2025

Isolation of a new polyoxometalate complex of plutonium

We report the synthesis, plus structural and spectroscopic characterization, of a plutonium(IV) complex with the polyoxometalate W 5 O 18 6− . The complex was isolated as Cs 8 [Pu(W 5 O 18 ) 2 ]·CsCl·6.5H 2 O, with the tetravalent actinide cation sandwiched between two lacunary polyoxotungstate anions. It represents a rare case of a POM compound with plutonium and also the first Peacock–Weakley type complex of plutonium.

Colliard, Ian [Lawrence Livermore National Laborat↗
DOE OSTI2020

Materials Data on CsC(OF)2 by Materials Project

CsC(OF)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to six equivalent O and four F atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.25 Å. There are a spread of Cs–F bond distances ranging from 3.17–3.40 Å. C is bonded in a tetrahedral geometry to two equivalent O and two F atoms. Both C–O bond lengths are 1.31 Å. There is one shorter (1.45 Å) and one longer (1.47 Å) C–F bond length. O is bonded in a single-bond geometry to three equivalent Cs and one C atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cs and one C atom. In the second F site, F is bonded in a single-bond geometry to three equivalent Cs and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Summary of Summer Project: Evaluating New Double Perovskite Halide Scintillators for Radiation Detection Applications

Project Outline: • Experimental validation of machine learning based prediction models; • Evaluating double perovskite halides (chlorides, some bromides) – A 2 bb'X 6 :Ce; A = Br + , Cs + ; B = Na + , K + ; B' = RE 3+ ; X = Cl - , Br - ; • Performing single crystal growth and characterization (physical, optical, scintillation properties).

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2024

Carbon Storage Technical Viability Approach (CS TVA): An Integrated Approach for Feasibility and Data Resource Assessment

There is currently a poor understanding and lack of workflow to understand the technical viability of carbon storage spatially. To address this gap, the multi-faceted Carbon Storage Technical Viability Approach (CS TVA) is being developed to incorporate CO2 storage resources, environmental and socio-economic justice (EJ/SJ) factors to enable more comprehensive assessments. The CS TVA includes a (1) matrix framework, (2) an integrated and labeled database, (3) a data availability assessment workflow, and (4) spatial data availability assessment results. This approach leverages spatial and data science analytics to communicate data density, uncertainty, and gaps. The workflow can be applied in whole or in part, based on user needs.

Rodriguez, Neyda Cordero↗
DOE OSTI2020

Materials Data on Cs3Re2N5 by Materials Project

Cs3Re2N5 crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first 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 3.02–3.61 Å. In the second 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 3.00–3.57 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten N3- atoms. There are a spread of Cs–N bond distances ranging from 3.56–3.71 Å. In the fourth Cs1+ site, Cs1+ is bonded to four N3- atoms to form distorted CsN4 tetrahedra that share corners with four ReN4 tetrahedra. There are two shorter (2.93 Å) and two longer (2.94 Å) Cs–N bond lengths. There are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to four N3- atoms to form ReN4 tetrahedra that share a cornercorner with one CsN4 tetrahedra and corners with three ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.77–1.94 Å. In the second Re6+ site, Re6+ is bonded to four N3- atoms to form ReN4 tetrahedra that share a cornercorner with one CsN4 tetrahedra and corners with three ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.77–1.94 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to four Cs1+ and one Re6+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five Cs1+ and one Re6+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Re6+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Re6+ atoms. In the fifth N3- site, N3- is bonded in a distorted linear geometry to three Cs1+ and two Re6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2CN2 by Materials Project

Cs2CN2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of three Cs2CN2 ribbons oriented in the (-1, 1, 0) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two N3- atoms. There are one shorter (3.10 Å) and one longer (3.11 Å) Cs–N bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two N3- atoms. There are one shorter (3.09 Å) and one longer (3.13 Å) Cs–N bond lengths. C4+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.25 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two Cs1+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two Cs1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Total X-ray scattering and big-box modeling of pressure-induced local disorder and partial amorphization in CsPbBr 3

The mechanisms governing pressure-induced amorphization and its reversibility in halide perovskites are not yet fully understood, particularly the contribution of local disorder. We performed high-pressure synchrotron total X-ray scattering and reverse Monte Carlo (RMC) big-box modeling using CsPbBr 3 as a model system to investigate short-range structural evolution in both the ordered and partially amorphous phases. While diffraction data indicate that long-range order persists up to 2 GPa, pair distribution function (PDF) analysis reveals significant local distortions, including PbBr 6 octahedral tilting and Cs displacement, which influence the bandgap through a complex interplay between bond compression and angular tilting. Beyond 2 GPa, CsPbBr 3 undergoes partial amorphization, with significant disordering of Cs and Br, while the Pb sublattice remains preserved, allowing for structural recovery upon decompression. Our work, accounting for both short- and long-range structural evolution through RMC modeling, successfully captures how disorder shapes the structural response of halide perovskites under pressure.

critical phenomena↗
DOE OSTI2020

Materials Data on Cs6Hf5(O2F13)2 by Materials Project

Cs6Hf5(O2F13)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 8-coordinate geometry to one O and seven F atoms. The Cs–O bond length is 3.35 Å. There are a spread of Cs–F bond distances ranging from 3.09–3.43 Å. In the second Cs site, Cs is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Cs–F bond distances ranging from 2.98–3.28 Å. In the third Cs site, Cs is bonded in a 1-coordinate geometry to nine F atoms. There are a spread of Cs–F bond distances ranging from 2.87–3.51 Å. There are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 8-coordinate geometry to one O and seven F atoms. The Hf–O bond length is 2.26 Å. There are a spread of Hf–F bond distances ranging from 1.99–2.20 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to one O and six F atoms. The Hf–O bond length is 2.25 Å. There are a spread of Hf–F bond distances ranging from 2.00–2.12 Å. In the third Hf site, Hf is bonded in an octahedral geometry to six F atoms. There are two shorter (2.01 Å) and four longer (2.02 Å) Hf–F bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cs and one Hf atom. In the second O site, O is bonded in a single-bond geometry to one Hf atom. There are eight inequivalent F sites. In the first F site, F is bonded in a water-like geometry to two equivalent Hf atoms. In the second F site, F is bonded in a single-bond geometry to three Cs and one Hf atom. In the third F site, F is bonded in a distorted single-bond geometry to two Cs and one Hf atom. In the fourth F site, F is bonded in a distorted single-bond geometry to two Cs and one Hf atom. In the fifth F site, F is bonded in a distorted single-bond geometry to two Cs and one Hf atom. In the sixth F site, F is bonded in a distorted single-bond geometry to two Cs and one Hf atom. In the seventh F site, F is bonded in a distorted linear geometry to one Cs and one Hf atom. In the eighth F site, F is bonded in a distorted bent 120 degrees geometry to two Cs and two Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Cs absorption capacity and selectivity of crystalline and amorphous Hf and Zr phosphates

Removal of radioactive Cs from sodium-rich solutions is a technical challenge that goes back to post World War II nuclear waste storage and treatment; and interest in this topic was reinvigorated by the Fukushima-Daiichi nuclear power plant disaster, 10 years ago. Since the 1960's there has been considerable focus on layered Zr phosphates as robust inorganic sorbents for separation of radionuclides such as Cs. Here we present synthesis and characterization, and direct comparison of Cs sorption capacity and selectivity of four related materials: 1) crystalline α-Zr phosphate and α-Hf phosphate, and 2) amorphous analogues of these. Powder X-ray diffraction, thermogravimetry, solid-state 31P magic angle spinning nuclear magnetic resonance (MAS-NMR) spectroscopy, and compositional analysis (inductively coupled plasma optical emission spectroscopy and mass spectroscopy, ICP OES and ICP MS) provided formulae; respectively M(HPO4)2∙1H2O and M(HPO4)2∙4H2O (M = Hf, Zr) for crystalline and amorphous analogues. Maximum Cs loading, competitive Cs-Na selectivity and maximum Cs-Na loading followed by the above characterizations plus 133Cs MAS-NMR spectroscopy revealed that amorphous analogues are considerably better Cs-sorbents (based on maximum Cs-loading and selectivity over Na) than the well-studied crystalline Zr-analogue. Additionally, crystalline α-Hf phosphate is better Cs-sorbent than crystalline α-Zr phosphate. All these studies consistently show that Hf phosphate is less crystallize than Zr phosphate, when obtained under similar or identical synthesis conditions. We attribute this to lower solubility of Hf phosphate compared to Zr phosphate, preventing ‘defect healing’ during the synthesis process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗