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DOE OSTI2020

Materials Data on Cd(InSe2)2 by Materials Project

CdIn2Se4 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Cd2+ is bonded to six Se2- atoms to form CdSe6 octahedra that share corners with two equivalent InSe6 octahedra, corners with four equivalent CdSe6 octahedra, and edges with eight InSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. All Cd–Se bond lengths are 2.88 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent CdSe6 octahedra, corners with four equivalent InSe6 octahedra, edges with four equivalent CdSe6 octahedra, and edges with four equivalent InSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.68 Å) and four longer (2.88 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with four equivalent InSe6 octahedra, edges with four equivalent CdSe6 octahedra, and edges with four equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.66 Å) and four longer (2.88 Å) In–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cd2+ and three In3+ atoms to form a mixture of edge and corner-sharing SeCd2In3 square pyramids. In the second Se2- site, Se2- is bonded in a square co-planar geometry to one Cd2+ and three In3+ atoms. The Se–Cd bond length is 2.88 Å. In the third Se2- site, Se2- is bonded in a square co-planar geometry to one Cd2+ and three In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Enhanced Dirac node separation in the strained Cd 3 As 2 topological semimetal

In topological semimetals, nodes appear at symmetry points in the Brillouin zone as a result of band inversion, and yield quasirelativistic massless fermions at low energies. Cd 3 As 2 is a three-dimensional topological semimetal that hosts two Dirac cones responsible for a variety of quantum phenomena. In this work, we demonstrate the strain tuning of the Dirac nodes of Cd 3 As 2 through a combination of magneto-optical infrared spectroscopy and high-resolution x-ray-diffraction studies performed on epitaxial films. In these thin films, we observe a giant enhancement of the node separation in momentum space by close to a factor of 4. A combination of experimental measurements and theoretical modeling allows us to relate the origin of this enhancement to a strengthening of the topological band inversion driven by lattice strain. Finally, our results demonstrate how strain can be used as a knob to tune the topological properties of semimetals and to potentially enhance their performance and response for various applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Multiplexed Anodic Stripping Voltammetry Detection of Heavy Metals in Water Using Nanocomposites Modified Screen-Printed Electrodes Integrated With a 3D-Printed Flow Cell

In this study, we present multiplexed anodic stripping voltammetry (ASV) detection of heavy metal ions (HMIs)—As(III), Cd(II), and Pb(II)—using a homemade electrochemical cell consisting of dual working, reference and counter screen-printed electrodes (SPE) on polyimide substrate integrated with a 3D-printed flow cell. Working and counter electrodes were fabricated by the screen-printing of graphite paste while the Ag/AgCl paste was screen-printed as a reference electrode (Ag/AgCl quasi-reference electrode). The working electrodes were modified with (BiO) 2 CO 3 -reduced graphene oxide (rGO)-Nafion [(BiO) 2 CO 3 -rGO-Nafion] and Fe 3 O 4 magnetic nanoparticles (Fe 3 O 4 MNPs) decorated Au nanoparticles (AuNPs)-ionic liquid (IL) (Fe 3 O 4 -Au-IL) nanocomposites separately to enhance HMIs sensing. Electrochemical detection was achieved using square wave ASV technique. The desired structure of the flow electrochemical cell was optimized by the computational fluid dynamic (CFD). Different experimental parameters for stripping analysis of HMIs were optimized including deposition time, deposition potential and flow rate. The linear range of calibration curves with the sensing nanocomposites modified SPE for the three metal ions was from 0–50 μg/L. The limits of detection (S/N = 3) were estimated to be 2.4 μg/L for As(III), 1.2 μg/L for Pb(II) and 0.8 μg/L for Cd(II). Furthermore, the homemade flow anodic stripping sensor platform was used to detect HMIs in simulated river water with a 95–101% recovery, indicating high selectivity and accuracy and great potential for applicability even in complex matrices.

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

Materials Data on YbTiCdSbO7 by Materials Project

YbTiCdSbO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to eight O2- atoms to form distorted YbO8 hexagonal bipyramids that share edges with two YbO8 hexagonal bipyramids, edges with four CdO8 hexagonal bipyramids, edges with two SbO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.26–2.64 Å. In the second Yb3+ site, Yb3+ is bonded to eight O2- atoms to form distorted YbO8 hexagonal bipyramids that share edges with two YbO8 hexagonal bipyramids, edges with four CdO8 hexagonal bipyramids, edges with two SbO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.26–2.61 Å. In the third Yb3+ site, Yb3+ is bonded to eight O2- atoms to form distorted YbO8 hexagonal bipyramids that share edges with two YbO8 hexagonal bipyramids, edges with four CdO8 hexagonal bipyramids, edges with two SbO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.27–2.63 Å. In the fourth Yb3+ site, Yb3+ is bonded to eight O2- atoms to form distorted YbO8 hexagonal bipyramids that share edges with two YbO8 hexagonal bipyramids, edges with four CdO8 hexagonal bipyramids, edges with two SbO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.27–2.60 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with four SbO6 octahedra, edges with two CdO8 hexagonal bipyramids, and edges with four YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Ti–O bond distances ranging from 1.90–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with four SbO6 octahedra, edges with two CdO8 hexagonal bipyramids, and edges with four YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Ti–O bond distances ranging from 1.89–2.06 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with four SbO6 octahedra, edges with two CdO8 hexagonal bipyramids, and edges with four YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Ti–O bond distances ranging from 1.89–2.05 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with four SbO6 octahedra, edges with two CdO8 hexagonal bipyramids, and edges with four YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Ti–O bond distances ranging from 1.91–2.02 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with two CdO8 hexagonal bipyramids, edges with four YbO8 hexagonal bipyramids, edges with two TiO6 octahedra, and edges with four SbO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.20–2.64 Å. In the second Cd2+ site, Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with two CdO8 hexagonal bipyramids, edges with four YbO8 hexagonal bipyramids, edges with two TiO6 octahedra, and edges with four SbO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.21–2.62 Å. In the third Cd2+ site, Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with two CdO8 hexagonal bipyramids, edges with four YbO8 hexagonal bipyramids, edges with two TiO6 octahedra, and edges with four SbO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.21–2.67 Å. In the fourth Cd2+ site, Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with two CdO8 hexagonal bipyramids, edges with four YbO8 hexagonal bipyramids, edges with two TiO6 octahedra, and edges with four SbO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.20–2.63 Å. There are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two SbO6 octahedra, corners with four TiO6 octahedra, edges with two YbO8 hexagonal bipyramids, and edges with four CdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are four shorter (1.99 Å) and two longer (2.02 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two SbO6 octahedra, corners with four TiO6 octahedra, edges with two YbO8 hexagonal bipyramids, and edges with four CdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two SbO6 octahedra, corners with four TiO6 octahedra, edges with two YbO8 hexagonal bipyramids, and edges with four CdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two SbO6 octahedra, corners with four TiO6 octahedra, edges with two YbO8 hexagonal bipyramids, and edges with four CdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–48°. There are four shorter (1.99 Å) and two longer (2.01 Å) Sb–O bond lengths. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Yb3+ and two Cd2+ atoms to form corner-sharing OYb2Cd2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded to two Yb3+ and two Cd2+ atoms to form corner-sharing OYb2Cd2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+ and two Sb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+ and two Sb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+ and two Sb5+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the twenty-sixth O2- site, O2- is bonded to two Yb3+ and two Cd2+ atoms to form corner-sharing OYb2Cd2 tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+ and two Sb5+ atoms. In the twenty-eighth O2- site, O2- is bonded to two Yb3+ and two Cd2+ atoms to form corner-sharing OYb2Cd2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCdGeS4 by Materials Project

BaCdGeS4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.24–3.36 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.26–3.33 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.24–3.36 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra and an edgeedge with one GeS4 tetrahedra. There are one shorter (2.50 Å) and three longer (2.62 Å) Cd–S bond lengths. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form distorted CdS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra and an edgeedge with one GeS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.50–2.63 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra and an edgeedge with one CdS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.23–2.26 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra and an edgeedge with one CdS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.23–2.26 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ba2+, one Cd2+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SBa2CdGe trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Cd2+, and one Ge4+ atom. In the third S2- site, S2- is bonded to two Ba2+, one Cd2+, and one Ge4+ atom to form distorted corner-sharing SBa2CdGe tetrahedra. In the fourth S2- site, S2- is bonded to two Ba2+, one Cd2+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SBa2CdGe tetrahedra. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Cd2+, and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Cd2+, and one Ge4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Cd2+, and one Ge4+ atom. In the eighth S2- site, S2- is bonded to two Ba2+, one Cd2+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SBa2CdGe trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCdPF by Materials Project

BaFCdP is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four equivalent P3- and four equivalent F1- atoms. All Ba–P bond lengths are 3.51 Å. All Ba–F bond lengths are 2.68 Å. Cd2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing CdP4 tetrahedra. All Cd–P bond lengths are 2.74 Å. P3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Cd2+ atoms. F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCdAsF by Materials Project

BaFCdAs is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent F1- atoms. All Ba–As bond lengths are 3.56 Å. All Ba–F bond lengths are 2.69 Å. Cd2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing CdAs4 tetrahedra. All Cd–As bond lengths are 2.82 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Cd2+ atoms. F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCdSbF by Materials Project

BaCdSbF is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four equivalent Sb3- and four equivalent F1- atoms. All Ba–Sb bond lengths are 3.70 Å. All Ba–F bond lengths are 2.72 Å. Cd2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing CdSb4 tetrahedra. All Cd–Sb bond lengths are 2.97 Å. Sb3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Cd2+ atoms. F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl8(CdN14)3 by Materials Project

Tl8(CdN14)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six N+0.33- atoms to form a mixture of edge and corner-sharing CdN6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cd–N bond distances ranging from 2.37–2.43 Å. In the second Cd2+ site, Cd2+ is bonded to six N+0.33- atoms to form corner-sharing CdN6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cd–N bond distances ranging from 2.36–2.50 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine N+0.33- atoms. There are a spread of Tl–N bond distances ranging from 2.94–3.45 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight N+0.33- atoms. There are a spread of Tl–N bond distances ranging from 2.84–3.11 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine N+0.33- atoms. There are a spread of Tl–N bond distances ranging from 2.87–3.48 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight N+0.33- atoms. There are a spread of Tl–N bond distances ranging from 2.85–3.41 Å. There are twenty-one inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.18 Å) and one longer (1.20 Å) N–N bond length. In the second N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to two equivalent Cd2+, one Tl1+, and one N+0.33- atom. The N–N bond length is 1.21 Å. In the third N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.18 Å) and one longer (1.20 Å) N–N bond length. In the fourth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to one Tl1+ and two N+0.33- atoms. There is one shorter (1.17 Å) and one longer (1.20 Å) N–N bond length. In the fifth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to one Cd2+, two Tl1+, and one N+0.33- atom. In the sixth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to one Cd2+, one Tl1+, and one N+0.33- atom. The N–N bond length is 1.19 Å. In the seventh N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.17 Å. In the eighth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to four Tl1+ and one N+0.33- atom. The N–N bond length is 1.18 Å. In the ninth N+0.33- site, N+0.33- is bonded in a 5-coordinate geometry to four Tl1+ and one N+0.33- atom. The N–N bond length is 1.18 Å. In the tenth N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to two Cd2+ and one N+0.33- atom. The N–N bond length is 1.21 Å. In the eleventh N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to one Cd2+, two Tl1+, and one N+0.33- atom. In the twelfth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. In the thirteenth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two Tl1+ and one N+0.33- atom. In the fourteenth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one Cd2+, two Tl1+, and one N+0.33- atom. In the fifteenth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to four Tl1+ and one N+0.33- atom. In the sixteenth N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to one Cd2+, two equivalent Tl1+, and one N+0.33- atom. The N–N bond length is 1.19 Å. In the seventeenth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to three Tl1+ and one N+0.33- atom. In the eighteenth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to three Tl1+ and one N+0.33- atom. In the nineteenth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. In the twentieth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to three Tl1+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the twenty-first N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCdAsO by Materials Project

CeOCdAs is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Ce–As bond lengths are 3.34 Å. All Ce–O bond lengths are 2.38 Å. Cd2+ is bonded to four equivalent As3- atoms to form a mixture of distorted edge and corner-sharing CdAs4 tetrahedra. All Cd–As bond lengths are 2.81 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Cd2+ atoms. O2- is bonded to four equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CdO2 by Materials Project

K2CdO2 is Ilmenite-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.92 Å. Cd2+ is bonded to four equivalent O2- atoms to form distorted edge-sharing CdO4 trigonal pyramids. There are two shorter (2.22 Å) and two longer (2.32 Å) Cd–O bond lengths. O2- is bonded to four equivalent K1+ and two equivalent Cd2+ atoms to form a mixture of distorted corner, edge, and face-sharing OK4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 48–71°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2CdO2 by Materials Project

Rb2CdO2 is Ilmenite-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Rb1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.06 Å. Cd2+ is bonded to four equivalent O2- atoms to form distorted edge-sharing CdO4 trigonal pyramids. There are two shorter (2.23 Å) and two longer (2.33 Å) Cd–O bond lengths. O2- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg14ZnCdO16 by Materials Project

Mg14CdZnO16 is alpha Po-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.09–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.02–2.17 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CdO6 octahedra, edges with two equivalent ZnO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.10–2.20 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.14–2.17 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent ZnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.15 Å) and three longer (2.16 Å) Mg–O bond lengths. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CdO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.11–2.20 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CdO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.11–2.20 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one CdO6 octahedra, an edgeedge with one ZnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.12–2.19 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent CdO6 octahedra, corners with two equivalent ZnO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cd–O bond distances ranging from 2.16–2.29 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent CdO6 octahedra, corners with two equivalent ZnO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Zn–O bond distances ranging from 2.03–2.23 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Zn2+ atom to form OMg5Zn octahedra that share corners with six OMg5Zn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to five Mg2+ and one Cd2+ atom to form OMg5Cd octahedra that share corners with six OMg5Zn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to five Mg2+ and one Cd2+ atom to form OMg5Cd octahedra that share corners with six OMg5Zn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. Both O–Mg bond lengths are 2.18 Å. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Zn octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fifth O2- site, O2- is bonded to four Mg2+ and two equivalent Zn2+ atoms to form OMg4Zn2 octahedra that share corners with six OMg4Zn2 octahedra and edges with twelve OMg5Zn octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to four Mg2+ and two equivalent Cd2+ atoms to form OMg4Cd2 octahedra that share corners with six OMg4Zn2 octahedra and edges with twelve OMg5Cd octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4Zn2 octahedra and edges with twelve OMg5Zn octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4Cd2 octahedra and edges with twelve OMg5Cd octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O2- site, O2- is bonded to four Mg2+, one Cd2+, and one Zn2+ atom to form OMg4ZnCd octahedra that share corners with six OMg4ZnCd octahedra and edges with twelve OMg5Zn octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4ZnCd octahedra and edges with twelve OMg5Zn octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
NASA NTRS1984

Chemical studies of L chondrites. III - Mobile trace elements and Ar-40/Ar-39 ages

Radiochemical neutron activation analysis has been used to determine the content of the mobile trace elements Ag, Au, Bi, Cd, Co, Cs, Ga, In, Rb, Se, Te, Tl, and Zn, in L4-6 chondrites with undisturbed Ar-40 release patterns or patterns showing some 4.4-4.6 Gyr plateau disturbance that indicates some shock-induced loss. The mean concentrations are significantly lower in 16 chondrites with disturbed patterns than in 4 with undisturbed ones, consistent with shock-induced mobilization. Significantly lower mean concentrations of nearly all trace elements in 26 strongly shocked chondrites than in 14 mildly shocked ones indicate loss in shock-formed FeS-Fe eutectic and/or by means of vaporization during cooling of shock-heated collisional debris.

Huston, T. J.↗
DOE OSTI2020

Materials Data on Mg14MnCdO16 by Materials Project

Mg14MnCdO16 is alpha Po-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.08–2.17 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.02–2.18 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CdO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.14–2.19 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.16 Å) and five longer (2.17 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.14–2.18 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CdO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.12–2.21 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CdO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.12–2.21 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CdO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.13–2.19 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent CdO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mn–O bond distances ranging from 2.09–2.24 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent CdO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cd–O bond distances ranging from 2.17–2.30 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Mn2+ atom to form OMg5Mn octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to five Mg2+ and one Cd2+ atom to form OMg5Cd octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to five Mg2+ and one Cd2+ atom to form OMg5Cd octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. Both O–Mg bond lengths are 2.18 Å. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifth O2- site, O2- is bonded to four Mg2+ and two equivalent Mn2+ atoms to form OMg4Mn2 octahedra that share corners with six OMg4Mn2 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to four Mg2+ and two equivalent Cd2+ atoms to form OMg4Cd2 octahedra that share corners with six OMg4Mn2 octahedra and edges with twelve OMg5Cd octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4Mn2 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4Cd2 octahedra and edges with twelve OMg5Cd octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O2- site, O2- is bonded to four Mg2+, one Mn2+, and one Cd2+ atom to form OMg4MnCd octahedra that share corners with six OMg4MnCd octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4MnCd octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Cd(SeO)2 by Materials Project

Ce2Cd(SeO)2 is Bixbyite (Mn,Fe)2O4-derived structured and crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All Ce–Se bond lengths are 3.27 Å. There are two shorter (2.34 Å) and two longer (2.35 Å) Ce–O bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All Ce–Se bond lengths are 3.27 Å. There are two shorter (2.34 Å) and two longer (2.35 Å) Ce–O bond lengths. In the third Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All Ce–Se bond lengths are 3.27 Å. There are two shorter (2.34 Å) and two longer (2.35 Å) Ce–O bond lengths. Cd2+ is bonded to four equivalent Se2- atoms to form distorted corner-sharing CdSe4 tetrahedra. All Cd–Se bond lengths are 2.71 Å. Se2- is bonded in a 2-coordinate geometry to four equivalent Ce3+ and two equivalent Cd2+ atoms. O2- is bonded to four Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.

36 MATERIALS SCIENCE↗
NASA NTRS1992

NASA Sea Ice Validation Program for the Defense Meteorological Satellite Program Special Sensor Microwave Imager

The history of the program is described along with the SSM/I sensor, including its calibration and geolocation correction procedures used by NASA, SSM/I data flow, and the NASA program to distribute polar gridded SSM/I radiances and sea ice concentrations (SIC) on CD-ROMs. Following a discussion of the NASA algorithm used to convert SSM/I radiances to SICs, results of 95 SSM/I-MSS Landsat IC comparisons for regions in both the Arctic and the Antarctic are presented. The Landsat comparisons show that the overall algorithm accuracy under winter conditions is 7 pct. on average with 4 pct. negative bias. Next, high resolution active and passive microwave image mosaics from coordinated NASA and Navy aircraft underflights over regions of the Beaufort and Chukchi seas in March 1988 were used to show that the algorithm multiyear IC accuracy is 11 pct. on average with a positive bias of 12 pct. Ice edge crossings of the Bering Sea by the NASA DC-8 aircraft were used to show that the SSM/I 15 pct. ice concentration contour corresponds best to the location of the initial bands at the ice edge. Finally, a summary of results and recommendations for improving the SIC retrievals from spaceborne radiometers are provided.

Cavalieri, Donald J.↗
NASA NTRS1992

OCEAN-PC and a distributed network for ocean data

The Intergovernmental Oceanographic Commission (IOC) wishes to develop an integrated software package for oceanographic data entry and access in developing countries. The software, called 'OCEAN-PC', would run on low cost PC microcomputers and would encourage and standardize: (1) entry of local ocean observations; (2) quality control of the local data; (3) merging local data with historical data; (4) improved display and analysis of the merged data; and (5) international data exchange. OCEAN-PC will link existing MS-DOS oceanographic programs and data sets with table-driven format conversions. Since many ocean data sets are now being distributed on optical discs (Compact Discs - Read Only Memory, CD-ROM, Mass et al. 1987), OCEAN-PC will emphasize access to CD-ROMs.

Mclain, Douglas R.↗