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At least 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Tuning the Radius Ratio to Enhance Thermoelectric Properties in the Zintl Compounds AM 2 Sb 2 (A = Ba, Sr; M = Zn, Cd)

Five novel Zintl phase solid solutions in the Ba 1–x Sr x Zn 2–y Cd y Sb 2 (0 ≤ x ≤ 0.13(1); 0 ≤ y ≤ 0.32(2)) system were successfully synthesized by the molten Pb metal-flux method, and the powder X-ray diffraction and single-crystal X-ray diffraction analyses proved that all five title compounds adopted the BaCu 2 S 2 -type phase having the orthorhombic Pnma space group (Z = 4, Pearson code oP20) with five crystallographically independent atomic sites. The previously studied BaCu 2 S 2 -type antimonides demonstrated a limited tolerance for doping in contrast to the CaAl 2 Si 2 -type antimonides. To understand the relatively narrower phase width and limited dopability of the title BaCu 2 S 2 -type phase than the CaAl 2 Si 2 -type phase in the overall Ba 1–x Sr x Zn 2–y Cd y Sb 2 system, the radius ratio of cations and anionic elements r + /r – for two structure types were thoroughly investigated. For the first time, the r + /r – ratio was identified as a critical factor for the phase selectivity: (1) r + /r – > 1 favored the BaCu 2 S 2 -type phase, and (2) r + /r – < 1 favored the CaAl 2 Si 2 -type phase. Further, we also revealed the structural transformation mechanism from the more widely observed CaAl 2 Si 2 -type phase to the title BaCu 2 S 2 -type phase as the relatively larger cationic elements were introduced to the system. A series of DFT calculations using the three hypothetical models indicated that a resonance peak near EF in the density of states curves was descended from the relatively flat band structure at several special symmetry points rationalizing the enhanced Seebeck coefficients of Ba 0.94(1) Sr 0.06 Zn 1.86(3) Cd 0.14 Sb 2 and Ba 0.96(1) Sr 0.04 Zn 1.68(2) Cd 0.32 Sb 2 . Electron localization function analysis rationalized the correlation between the polarity change of anionic Zn/Cd–Sb bonds and the charge carrier mobility on the anionic frameworks. Temperature-dependent thermoelectric properties were studied for the four title compounds, and the results proved that the Sr and Cd doping in the title Ba 1–x Sr x Zn 2–y Cd y Sb 2 system successfully enhanced the ZT values through the increased Seebeck coefficients and the reduced total thermal conductivities.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3B4(PbO4)3 by Materials Project

Pb3Cd3(BO3)4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form edge-sharing CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.50 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.40 Å. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+, one B3+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cd2+, one B3+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+, one B3+, and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdHgS4 by Materials Project

CdHgS4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional and consists of two cadmium molecules and one HgS4 framework. In the HgS4 framework, Hg2+ is bonded in a 8-coordinate geometry to two equivalent Hg2+ and eight equivalent S1- atoms. Both Hg–Hg bond lengths are 3.01 Å. There are four shorter (3.29 Å) and four longer (3.32 Å) Hg–S bond lengths. S1- is bonded in a 4-coordinate geometry to two equivalent Hg2+ and two equivalent S1- atoms. Both S–S bond lengths are 2.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2021

RR Lyrae Stars in the Newly Discovered Ultra-faint Dwarf Galaxy Centaurus I*

We report the detection of three RR Lyrae (RRL) stars (two RRc and one RRab) in the ultra-faint dwarf (UFD) galaxy Centaurus I (Cen I) and two Milky Way (MW) δ Scuti/SX Phoenicis stars based on multi-epoch giz DECam observations. The two RRc stars are located within two times the half-light radius (r $_{h}$) of Cen I, while the RRab star (CenI-V3) is at ∼6 r $_{h}$. The presence of three distant RRL stars clustered this tightly in space represents a 4.7σ excess relative to the smooth distribution of RRL in the Galactic halo. Using the newly detected RRL stars, we obtain a distance modulus to Cen I of μ $_{0}$ = 20.354 ± 0.002 mag (σ = 0.03 mag), a heliocentric distance of D $_{⊙}$ = 117.7 ± 0.1 kpc (σ = 1.6 kpc), with systematic errors of 0.07 mag and 4 kpc. The location of the Cen I RRL stars in the Bailey diagram is in agreement with other UFD galaxies (mainly Oosterhoff II). Finally, we study the relative rate of RRc+RRd (RRcd) stars (f $_{cd}$) in UFD and classical dwarf galaxies. The full sample of MW dwarf galaxies gives a mean of f $_{cd}$ = 0.28. While several UFD galaxies, such as Cen I, present higher RRcd ratios, if we combine the RRL populations of all UFD galaxies, the RRcd ratio is similar to the one obtained for the classical dwarfs (f $_{cd}$ ∼ 0.3). Therefore, there is no evidence for a different fraction of RRcd stars in UFD and classical dwarf galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Materials Data on Cd4Te6Cl6O13 by Materials Project

(CdCl3)2Cd2Te6O13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CdCl3 ribbon oriented in the (1, 0, 0) direction and one Cd2Te6O13 sheet oriented in the (0, 0, 1) direction. In the CdCl3 ribbon, there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.60–2.80 Å. In the second Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.58–2.81 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cd2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cd2+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two Cd2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Cd2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Cd2+ atoms. In the Cd2Te6O13 sheet, there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.36–2.83 Å. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.33–2.84 Å. There are six inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–1.97 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.23 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.73 Å. In the fourth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.19 Å. In the fifth Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.97–2.33 Å. In the sixth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.20 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and three Te4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and three Te4+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3Cd5O12 by Materials Project

V3Cd5O12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six CdO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There is two shorter (1.75 Å) and two longer (1.76 Å) V–O bond length. In the second V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six CdO6 octahedra. The corner-sharing octahedra tilt angles range from 43–64°. There are a spread of V–O bond distances ranging from 1.71–1.80 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.49 Å) and two longer (2.55 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.31–2.77 Å. In the third Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are four shorter (2.35 Å) and two longer (2.42 Å) Cd–O bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six VO4 tetrahedra and edges with two CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.24–2.43 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+4.67+ and two Cd2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+4.67+ and two Cd2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one V+4.67+ and three Cd2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.67+ and two equivalent Cd2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one V+4.67+ and three Cd2+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.67+ and two Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Cd4Sn3Se13 by Materials Project

K6Cd4Sn3Se13 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are two shorter (3.38 Å) and two longer (3.59 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are two shorter (3.29 Å) and two longer (3.63 Å) K–Se bond lengths. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent CdSe4 tetrahedra and corners with three equivalent SnSe4 tetrahedra. There are one shorter (2.63 Å) and three longer (2.71 Å) Cd–Se bond lengths. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three CdSe4 tetrahedra and corners with three equivalent SnSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.66–2.71 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four CdSe4 tetrahedra. There are one shorter (2.55 Å) and three longer (2.58 Å) Sn–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+, one Cd2+, and one Sn4+ atom. In the second Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Cd2+, and one Sn4+ atom. In the fourth Se2- site, Se2- is bonded to two equivalent K1+, one Cd2+, and one Sn4+ atom to form distorted SeK2CdSn trigonal pyramids that share a cornercorner with one SeCd4 tetrahedra and corners with two equivalent SeK2CdSn trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CdGeO4 by Materials Project

K2CdGeO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.82–2.99 Å. In the second K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 square pyramids that share corners with three GeO4 tetrahedra, corners with five CdO4 tetrahedra, edges with two equivalent KO5 square pyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.59–2.93 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.83 Å. In the fourth K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 square pyramids that share corners with three CdO4 tetrahedra, corners with five GeO4 tetrahedra, edges with two equivalent KO5 square pyramids, and an edgeedge with one CdO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.60–2.98 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with four KO5 square pyramids and corners with four GeO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.20–2.22 Å. In the second Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with four KO5 square pyramids, corners with four GeO4 tetrahedra, and an edgeedge with one KO5 square pyramid. There are a spread of Cd–O bond distances ranging from 2.19–2.23 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four KO5 square pyramids and corners with four CdO4 tetrahedra. There is three shorter (1.79 Å) and one longer (1.80 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four KO5 square pyramids, corners with four CdO4 tetrahedra, and an edgeedge with one KO5 square pyramid. All Ge–O bond lengths are 1.79 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Cd2+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Cd2+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Cd2+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Cd2+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three K1+, one Cd2+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Cd2+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Cd2+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Cd2+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdTiCdSbO7 by Materials Project

NdTiCdSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with two equivalent NdO8 hexagonal bipyramids, edges with four equivalent CdO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.32–2.63 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent CdO8 hexagonal bipyramids, and edges with four equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–45°. There is two shorter (1.97 Å) and four longer (1.98 Å) Ti–O bond length. Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with two equivalent CdO8 hexagonal bipyramids, edges with four equivalent NdO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.19–2.69 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent TiO6 octahedra, edges with two equivalent NdO8 hexagonal bipyramids, and edges with four equivalent CdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–46°. There are four shorter (1.99 Å) and two longer (2.04 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cd2+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Cd2+ atoms to form corner-sharing ONd2Cd2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdTiCdSbO7 by Materials Project

GdTiCdSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with two equivalent GdO8 hexagonal bipyramids, edges with four equivalent CdO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.27–2.61 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent CdO8 hexagonal bipyramids, and edges with four equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.96 Å) and four longer (1.98 Å) Ti–O bond length. Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with two equivalent CdO8 hexagonal bipyramids, edges with four equivalent GdO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.22–2.67 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent TiO6 octahedra, edges with two equivalent GdO8 hexagonal bipyramids, and edges with four equivalent CdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–47°. There are four shorter (1.98 Å) and two longer (2.04 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cd2+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Cd2+ atoms to form corner-sharing OGd2Cd2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Cd(SO4)2 by Materials Project

Na2Cd(SO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.06 Å. Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.28–2.43 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 38–68°. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Cd2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Cd2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cd2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCdBiO4 by Materials Project

CdBiYO4 is Aluminum carbonitride-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Y3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.14–2.92 Å. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.62 Å. Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.10–2.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cd2+ and two equivalent Bi3+ atoms to form OCd2Bi2 tetrahedra that share corners with eight OCd2Bi2 tetrahedra and edges with two equivalent OY2CdBi tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+, two equivalent Cd2+, and one Bi3+ atom. In the third O2- site, O2- is bonded to two equivalent Y3+, one Cd2+, and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OY2CdBi tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3TeO6 by Materials Project

Cd3TeO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.81 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of Cd–O bond distances ranging from 2.23–2.43 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of Te–O bond distances ranging from 1.95–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Cd2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to three Cd2+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Control over Banded Morphologies and Circular Dichroism in Chiral Halide Perovskites

Chiral halide perovskites (c-HPs) merge the chirality of organic cations with the semiconducting properties of metal halide frameworks, creating a family of chiral semiconductors with tunable chiroptoelectronic behavior. Here, we describe the impact of periodic banded morphologies of textured c-HP ( R/S -NEA) 2 PbBr 4 films (NEA = 1- (1-naphthyl)ethylammonium) on their chiroptical behavior. Due to the interplay between the crystalline and glassy phases, the c-HP film growth is driven by rhythmic precipitation, producing a distinctive controllable radial banded pattern with the ( R/S -NEA) 2 PbBr 4 inorganic planes oriented parallel to the substrate. The banded morphology can be controlled, as evidenced by the growth temperature dictating the ridge-to-ridge spacing as well as the density of banded regions. The resulting circular dichroism (CD) spectral shape, intensity, and polarity vary in a seemingly random manner across processing conditions. However, these spectral features can be explained by considering key features of the banded morphology, such as refraction of the incident light due to surface morphology, birefringence, and stacked, rotated crystallites. These effects cannot be canceled by averaging front and back CD spectra of c-HP films, and our model incorporating these effects reproduces all observed CD spectra remarkably well. The control over the c-HP morphology and prediction capabilities of our CD modeling leads to further understanding of this class of semiconductors and the possibility of exploiting structural features for light polarization control akin to enhanced metamaterials.

14 SOLAR ENERGY↗
DOE OSTI2026

Cation Data for the East River Watershed, Colorado (2014-2025)

This data package contains mean values for cation concentration for water samples taken from the East River Watershed in Colorado. Inductively coupled plasma mass spectrometry (ICP-MS) has been used to measure the concentrations of elements of interest simultaneously for the East River Watershed, Colorado groundwater and surface water samples to inform insights on the biogeochemistry processes within the watershed. The East River is part of the Watershed Function Scientific Focus Area (WFSFA) located in the Upper Colorado River Basin, United States. For samples collected prior to 06-16-2021, the instrumentation, Elan DRC II, PerkinElmer SCIEX, automatically switches among the three models necessary to analyze all 37 elements. These 37 elements include: (1) Lithium (Li), Beryllium (Be), Boron (B), Sodium (Na), Magnesium (Mg), Aluminium (Al), Silicon (Si), Phosphorus (P), Titanium (Ti), Cobalt (Co), Nickel (Ni), Copper (Cu), Zinc (Zn), Germanium (Ge), Arsenic (As), Rubidium (Rb), Strontium (Sr), Zirconium (Zr), Molybdenum (Mo), Silver (Ag), Cadmium (Cd), Tin (Sn), Antimony (Sb), Caesium (Cs), Barium (Ba), Europium (Eu), Lead (Pb), Thorium (Th), Uranium (U) using standard model, argon Ar as reaction gas, (2) Potassium (K), Calcium (Ca), Vanadium (V), Chromium (Cr), Manganese (Mn), Iron (Fe) using dynamic reaction cell (DRC) model, ammonia NH3 as reaction gas, and (3) Phosphorus (P) and Selenium (Se) using DRC model, oxygen O2 as reaction gas. Note for the samples with higher concentrations of chloride (Cl-), asenic (As) concentrations were analysed with DRC model (oxygen O2 as reaction gas) to avoid the interference of chloride. For samples collected on and after 06-16-2021, an advanced Agilent 8900 triple quadrupole inductively coupled plasma mass spectrometry system (Agilent 8900 QQQ ICP-MS, Agilent Technologies) has been used to measure the concentrations of interested 36 elements simultaneously for environmental samples, including (1) Lithium (Li), Beryllium (Be) and Boron (B) using standard no gas mode, (2) Sodium (Na), Magnesium (Mg), Aluminium (Al) Phosphorus (P), Potassium (K), Chromium (Cr), Manganese (Mn), Iron (Fe), Cobalt (Co), Nickel (Ni), Copper (Cu), Zinc (Zn), Germanium (Ge), Arsenic (As), Rubidium (Rb), Strontium (Sr), Zirconium (Zr), Molybdenum (Mo), Silver (Ag), Cadmium (Cd), Tin (Sn), Antimony (Sb), Cesium (Cs), Barium (Ba), Europium (Eu), Lead (Pb), Thorium (Th) and Uranium (U) using standard helium (He) collision mode, (3) Titanium (Ti) and Vanadium (V) using high Energy (HEHe) helium (He) collision mode, and (4) Silicon (Si), Calcium (Ca) and Selenium (Se) using standard H2 reaction mode. All samples were prepared/diluted with 2% (v/v) ultrapure nitric acid in Milli-Q water (18.2 mega ohm-cm), and analyzed under a rigorous quality assurance and quality control (QA/QC) process. This data package contains (1) a zip file (cation_data_2014_2025.zip) containing a total of 5,849 files: 5.848 data files of cation data from across the Lawrence Berkeley National Laboratory (LBNL) Watershed Function Scientific Focus Area (SFA) which is reported in .csv files per location and a locations.csv (1 file) with latitude and longitude for each location; (2) a file-level metadata (v6_20260901_flmd.csv) file that lists each file contained in the dataset with associated metadata; (3) a data dictionary (v6_20260901_dd.csv) file that contains terms/column_headers used throughout the files along with a definition, units, and data type; (4) PDF and docx files for the detemination of Method Detection Limits (MDLs) for ICP-MS PerkinElmer DRC II instrumentation (Detemination_of_Method_Detection_Limits__MDLs__for_ICP_MS__PerkinElmer_Elan_DRC_II__LBL_Bldg74_Lab214D) for samples before November 2021; (5) PDF and docx files for the determination of MDLs for ICP-MS Agilent 8900 QQQ instrumentation (ICP_MS_Analysis_detection_limits_and_QA_QC_WenmingDong_updated_2026-08-06) for samples November 2021 and onward. Missing values within the anion data files are noted as either "-9999" or "0.0" for not detectable (N.D.) data. There are a total of 113 locations containing cation data. Update on 2021-04-11: Added Detemination of Method Detection Limits (MDLs) for ICP-MS document, which can be accessed as a PDF or with Microsoft Word. Update on 2022-06-10: versioned updates to this dataset was made along with these changes: (1) updated cation data for all locations up to 2021-12-31, (2) removal of units from column headers in datafiles, (3) added row underneath headers to contain units of variables, (4) removed suffix and prefix on two variables (“aqberylliumion_asberyllium” and “aqlithiumion_aslithium”), (5) added -9999 for empty numerical cells, and (6) the addition of the file-level metadata (flmd.csv) and data dictionary (dd.csv) were added to comply with the File-Level Metadata Reporting Format. Update on 2022-09-09: Updates were made to reporting format specific files (file-level metadata and data dictionary) to correct swapped file names, add additional details on metadata descriptions on both files, add a header_row column to enable parsing, and add version number and date to file names (v2_20220909_flmd.csv and v2_20220909_dd.csv). Update on 2023-08-08: Updates were made to both the data files and reporting format specific files. New available anion data was added, up until 2023-01-05. The file level metadata and data dictionary files were updated to reflect the additional data added. Update on 2024-03-11: Updates were made to both the data files and reporting format specific files. New available anion data was added, up until 2023-10-16. Further, revisions to the data files were made to remove incorrect data points (from 1970 and 2001). The reporting format specific files were updated to reflect the additional data added. Updated versions of the PDF and docx files for determination of MDLs for ICP-MS data were added to this dataset for samples starting in November 2021. Update on 2025-05-15: Updates were made to both the data files and reporting format specific files. New available cation data was added, up until the end of WY2024 (September 30, 2024). International Generic Sample Numbers (IGSNs), when registered, were added to the data files. The reporting format specific files were updated to reflect the additional data added. Update on 2026-09-01: Updates were made to both the data files and reporting format specific files. New available cation data was added, up until the end of WY2025 (September 30, 2025). Updated versions, as of 2026-08-06, of the PDF and docx files for determination of MDLs for ICP-MS data were added to this dataset for samples starting in November 2021.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1978

Meteoritic material in lunar highland samples from the Apollo 11 and 12 sites

Radiochemical neutron activation analyses for Ag, Au, Bi, Br, Cd, Cs, Ge, In, Ir, Ni, Os, Pd, Rb, Re, Sb, Te, Tl, U and Zn were carried out on 11 samples from the Apollo 11 and 12 sites (two samples of rock 12013, one granitic and one KREEPy; 4 KREEP fragments from 2-4 mm soil 12033,2; 4 anorthositic fragments from 1-3 mm soil 10085,104; 1 sample of 'Luny' rock-felsite-KREEP breccia 12013 10085,31 LR-1). Most Apollo 12 samples were found to have an Imbrium meteoritic component; others, typified by the Luny breccia, apparently contain a new meteoritic component of low Re content. Components of higher Ir/Au ratio (3L, 5L and 7) were found in Apollo 11 anorthositic samples; the fact that their enrichment in meteoritic siderophiles parallels that of Fe, Mg, REE and other KREEP elements is consistent with progressive contamination of an anorthositic crust. The Luny rock was tentatively classified Group 2, supporting the assignment of this group to Serenitatis.

Janssens, M.-J.↗
NASA NTRS2004

Far-Field Acoustic Characteristics of Multiple Blade-Vane Configurations for a High Tip Speed Fan, Supplement

The contents of this CD-ROM include: 1) Aero Data; 2) Data Documents (Daily Acoustic Data Logs, Test Documentation, Test Photos); 3) EPNL Data (All Core Tones Removed, All Core Tones Removed and Various Bypass Tones, Core BPF Tone Removed, Core Tones Present); 4) Far-Field Acoustic Data, 5) High Speed Fan Reports; 6) Sound Power Levels (As-Measured PWL, Lossless PWL).

Woodward, Richard P.↗
DOE OSTI2020

Materials Data on Na6Cd(SnS3)4 by Materials Project

Na6Cd(SnS3)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share a cornercorner with one CdS6 octahedra, corners with four SnS6 octahedra, an edgeedge with one CdS6 octahedra, edges with four SnS6 octahedra, and edges with six NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Na–S bond distances ranging from 2.81–2.98 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share a cornercorner with one CdS6 octahedra, corners with four SnS6 octahedra, an edgeedge with one CdS6 octahedra, edges with four SnS6 octahedra, and edges with six equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Na–S bond distances ranging from 2.76–2.98 Å. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with six NaS6 octahedra, edges with six NaS6 octahedra, and edges with six SnS6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are two shorter (2.74 Å) and four longer (2.76 Å) Cd–S bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six NaS6 octahedra, an edgeedge with one CdS6 octahedra, edges with three SnS6 octahedra, and edges with six NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Sn–S bond distances ranging from 2.57–2.67 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six NaS6 octahedra, edges with two equivalent CdS6 octahedra, edges with three SnS6 octahedra, and edges with six NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Sn–S bond distances ranging from 2.55–2.66 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Na1+, one Cd2+, and two equivalent Sn4+ atoms to form SNa3CdSn2 octahedra that share corners with three SNa3CdSn2 octahedra, corners with three SNa3Sn2 square pyramids, edges with seven SNa3CdSn2 octahedra, and edges with five SNa3Sn2 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the second S2- site, S2- is bonded to three Na1+ and two equivalent Sn4+ atoms to form SNa3Sn2 square pyramids that share corners with three SNa3CdSn2 octahedra, corners with six equivalent SNa3Sn2 square pyramids, edges with five SNa3CdSn2 octahedra, and edges with three SNa3Sn2 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. In the third S2- site, S2- is bonded to three Na1+ and two Sn4+ atoms to form SNa3Sn2 square pyramids that share corners with three SNa3CdSn2 octahedra, corners with six SNa3Sn2 square pyramids, edges with six SNa3CdSn2 octahedra, and edges with two SNa3Sn2 square pyramids. The corner-sharing octahedra tilt angles range from 3–9°. In the fourth S2- site, S2- is bonded to three Na1+, one Cd2+, and two Sn4+ atoms to form SNa3CdSn2 octahedra that share corners with three SNa3CdSn2 octahedra, corners with three SNa3Sn2 square pyramids, edges with six SNa3CdSn2 octahedra, and edges with six SNa3Sn2 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗