Search NASA⌕ Search

SEARCH · Search NASA

Results for “Group 7”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2Y14Ti14(S2O5)7 by Materials Project

Li2Y14Ti14(S2O5)7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.88 Å) and two longer (2.14 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.88 Å) and two longer (2.13 Å) Li–O bond lengths. There are seven inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.84–2.91 Å. There are a spread of Y–O bond distances ranging from 2.42–2.53 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.84–2.91 Å. There are a spread of Y–O bond distances ranging from 2.42–2.53 Å. In the third Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.85–2.98 Å. There are a spread of Y–O bond distances ranging from 2.41–2.53 Å. In the fourth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.84–2.95 Å. There are a spread of Y–O bond distances ranging from 2.43–2.46 Å. In the fifth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.85–2.94 Å. There are two shorter (2.44 Å) and two longer (2.45 Å) Y–O bond lengths. In the sixth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.84–2.95 Å. There are a spread of Y–O bond distances ranging from 2.43–2.46 Å. In the seventh Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.85–2.92 Å. There are a spread of Y–O bond distances ranging from 2.42–2.53 Å. There are seven inequivalent Ti+3.86+ sites. In the first Ti+3.86+ site, Ti+3.86+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.77 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.01 Å. In the second Ti+3.86+ site, Ti+3.86+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.77 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.00 Å. In the third Ti+3.86+ site, Ti+3.86+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.77 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.00 Å. In the fourth Ti+3.86+ site, Ti+3.86+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.78 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.00 Å. In the fifth Ti+3.86+ site, Ti+3.86+ is bonded in a 5-coordinate geometry to one S2- and five O2- atoms. The Ti–S bond length is 2.86 Å. There are a spread of Ti–O bond distances ranging from 1.82–1.98 Å. In the sixth Ti+3.86+ site, Ti+3.86+ is bonded in a 5-coordinate geometry to one S2- and five O2- atoms. The Ti–S bond length is 2.87 Å. There are a spread of Ti–O bond distances ranging from 1.82–1.98 Å. In the seventh Ti+3.86+ site, Ti+3.86+ is bonded in a 5-coordinate geometry to one S2- and five O2- atoms. The Ti–S bond length is 2.87 Å. There are a spread of Ti–O bond distances ranging from 1.82–1.98 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the second O2- site, O2- is bonded to one Li1+, two Y3+, and two Ti+3.86+ atoms to form distorted corner-sharing OLiY2Ti2 trigonal bipyramids. In the third O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Ti+3.86+ atoms. In the fourth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Ti+3.86+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the sixth O2- site, O2- is bonded to one Li1+, two Y3+, and two Ti+3.86+ atoms to form distorted corner-sharing OLiY2Ti2 trigonal bipyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Ti+3.86+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ti+3.86+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Y14Ti14(S2O5)7 by Materials Project

Li2Y14Ti14(S2O5)7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.88 Å) and two longer (2.14 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.88 Å) and two longer (2.13 Å) Li–O bond lengths. There are seven inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are four shorter (2.86 Å) and one longer (2.94 Å) Y–S bond lengths. There are one shorter (2.43 Å) and three longer (2.44 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.84–2.90 Å. There are a spread of Y–O bond distances ranging from 2.43–2.46 Å. In the third Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.85–2.92 Å. There are a spread of Y–O bond distances ranging from 2.42–2.53 Å. In the fourth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.84–2.91 Å. There are a spread of Y–O bond distances ranging from 2.42–2.53 Å. In the fifth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.84–2.96 Å. There are a spread of Y–O bond distances ranging from 2.42–2.52 Å. In the sixth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.85–2.98 Å. There are a spread of Y–O bond distances ranging from 2.41–2.53 Å. In the seventh Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.84–2.95 Å. There are a spread of Y–O bond distances ranging from 2.43–2.46 Å. There are seven inequivalent Ti+3.86+ sites. In the first Ti+3.86+ site, Ti+3.86+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.78 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.01 Å. In the second Ti+3.86+ site, Ti+3.86+ is bonded in a 5-coordinate geometry to one S2- and five O2- atoms. The Ti–S bond length is 2.86 Å. There are a spread of Ti–O bond distances ranging from 1.82–1.98 Å. In the third Ti+3.86+ site, Ti+3.86+ is bonded in a 5-coordinate geometry to one S2- and five O2- atoms. The Ti–S bond length is 2.86 Å. There are a spread of Ti–O bond distances ranging from 1.82–1.98 Å. In the fourth Ti+3.86+ site, Ti+3.86+ is bonded in a 5-coordinate geometry to one S2- and five O2- atoms. The Ti–S bond length is 2.86 Å. There are a spread of Ti–O bond distances ranging from 1.82–1.98 Å. In the fifth Ti+3.86+ site, Ti+3.86+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.78 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.01 Å. In the sixth Ti+3.86+ site, Ti+3.86+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.77 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.00 Å. In the seventh Ti+3.86+ site, Ti+3.86+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.77 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.00 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the eighth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Ti+3.86+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, two Y3+, and two Ti+3.86+ atoms to form distorted corner-sharing OLiY2Ti2 trigonal bipyramids. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent Ti+3.86+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Ti+3.86+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+, two Y3+, and two Ti+3.86+ atoms to form distorted corner-sharing OLiY2Ti2 trigonal bipyramids. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the eighteenth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Ti+3.86+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La16(Mo3O8)7 by Materials Project

La16(Mo3O8)7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.37–3.22 Å. In the second La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.36–3.02 Å. In the third La site, La is bonded in a 2-coordinate geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.34–2.87 Å. In the fourth La site, La is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.39–3.01 Å. In the fifth La site, La is bonded in a 4-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.35–3.03 Å. In the sixth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.29–2.90 Å. In the seventh La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.37–3.31 Å. In the eighth La site, La is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.37–2.93 Å. There are eleven inequivalent Mo sites. In the first Mo site, Mo is bonded to five O atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with three MoO5 square pyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mo–O bond distances ranging from 2.01–2.16 Å. In the second Mo site, Mo is bonded to five O atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with three MoO5 square pyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mo–O bond distances ranging from 2.01–2.11 Å. In the third Mo site, Mo is bonded to five O atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.08–2.17 Å. In the fourth Mo site, Mo is bonded to five O atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.01–2.12 Å. In the fifth Mo site, Mo is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 2.08–2.10 Å. In the sixth Mo site, Mo is bonded to five O atoms to form corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.99–2.19 Å. In the seventh Mo site, Mo is bonded to five O atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with three MoO5 square pyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mo–O bond distances ranging from 2.03–2.14 Å. In the eighth Mo site, Mo is bonded to five O atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.05–2.15 Å. In the ninth Mo site, Mo is bonded to five O atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.01–2.17 Å. In the tenth Mo site, Mo is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 2.08–2.14 Å. In the eleventh Mo site, Mo is bonded to six O atoms to form corner-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.14–2.17 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded to two La and two Mo atoms to form OLa2Mo2 trigonal pyramids that share corners with four OLa4 tetrahedra, an edgeedge with one OLa3Mo tetrahedra, and an edgeedge with one OLa2Mo2 trigonal pyramid. In the second O site, O is bonded to two La and two Mo atoms to form OLa2Mo2 trigonal pyramids that share corners with four OLa3Mo tetrahedra, a cornercorner with one OLa2Mo2 trigonal pyramid, an edgeedge with one OLa3Mo tetrahedra, and an edgeedge with one OLa2Mo2 trigonal pyramid. In the third O site, O is bonded in a distorted L-shaped geometry to two La and two Mo atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to four La and one Mo atom. In the fifth O site, O is bonded in a 2-coordinate geometry to three La and two Mo atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to two La and two Mo atoms. In the seventh O site, O is bonded to two La and two Mo atoms to form distorted OLa2Mo2 trigonal pyramids that share corners with five OLa4 tetrahedra and a cornercorner with one OLa2Mo2 trigonal pyramid. In the eighth O site, O is bonded in a 4-coordinate geometry to two La and two Mo atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to one La and three Mo atoms. In the tenth O site, O is bonded in a 5-coordinate geometry to two La and three Mo atoms. In the eleventh O site, O is bonded in a 4-coordinate geometry to three La and one Mo atom. In the twelfth O site, O is bonded to three La and one Mo atom to form OLa3Mo tetrahedra that share corners with five OLa4 tetrahedra, a cornercorner with one OLa2Mo2 trigonal pyramid, an edgeedge with one OLa3Mo tetrahedra, and an edgeedge with one OLa2Mo2 trigonal pyramid. In the thirteenth O site, O is bonded to four La atoms to form OLa4 tetrahedra that share corners with seven OLa3Mo tetrahedra and corners with three OLa2Mo2 trigonal pyramids. In the fourteenth O site, O is bonded to four La atoms to form OLa4 tetrahedra that share corners with ten OLa3Mo tetrahedra and corners with three OLa2Mo2 trigonal pyramids. In the fifteenth O site, O is bonded in a distorted L-shaped geometry to one La and two Mo atoms. In the sixteenth O site, O is bonded to two La and two Mo atoms to form distorted OLa2Mo2 tetrahedra that share corners with four OLa4 tetrahedra and edges with two OLa2Mo2 tetrahedra. In the seventeenth O site, O is bonded to two La and two Mo atoms to form distorted OLa2Mo2 tetrahedra that share corners with four OLa4 tetrahedra, a cornercorner with one OLa2Mo2 trigonal pyramid, and an edgeedge with one OLa2Mo2 tetrahedra. In the eighteenth O site, O is bonded in a 2-coordinate geometry to one La and two Mo atoms. In the nineteenth O site, O is bonded to two La and two Mo atoms to form a mixture of distorted edge and corner-sharing OLa2Mo2 tetrahedra. In the twentieth O site, O is bonded to two La and two Mo atoms to form distorted corner-sharing OLa2Mo2 tetrahedra. In the twenty-first O site, O is bonded in a distorted T-shaped geometry to two La and two Mo atoms. In the twenty-second O site, O is bonded in a 4-coordinate geometry to two La and two Mo atoms. In the twenty-third O site, O is bonded in a 5-coordinate geometry to three La and two Mo atoms. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one La and three Mo atoms. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to one La and three Mo atoms. In the twenty-sixth O site, O is bonded to three La and one Mo atom to form OLa3Mo tetrahedra that share corners with six OLa3Mo tetrahedra, corners with two OLa2Mo2 trigonal pyramids, and an edgeedge with one OLa3Mo tetrahedra. In the twenty-seventh O site, O is bonded to three La and one Mo atom to form distorted OLa3Mo tetrahedra that share corners with four OLa4 tetrahedra, a cornercorner with one OLa2Mo2 trigonal pyramid, edges with two OLa3Mo tetrahedra, and an edgeedge with one OLa2Mo2 trigonal pyramid. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to two La and two Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li22(Cu3Si2)7 by Materials Project

Li22(Cu3Si2)7 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are twenty-two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.56–2.76 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three Cu+1.24+ and three Si+3.43- atoms. There are a spread of Li–Cu bond distances ranging from 2.53–2.57 Å. There are one shorter (2.58 Å) and two longer (2.62 Å) Li–Si bond lengths. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.71–2.88 Å. In the fourth Li1+ site, Li1+ is bonded to four Si+3.43- atoms to form a mixture of distorted edge and corner-sharing LiSi4 trigonal pyramids. There are a spread of Li–Si bond distances ranging from 2.79–2.88 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.70–3.06 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.76–2.82 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.74–3.06 Å. In the eighth Li1+ site, Li1+ is bonded to four Si+3.43- atoms to form a mixture of distorted edge, corner, and face-sharing LiSi4 trigonal pyramids. There are a spread of Li–Si bond distances ranging from 2.76–2.85 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.75–2.96 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.76–2.88 Å. In the eleventh Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.79–2.97 Å. In the twelfth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.69–3.08 Å. In the thirteenth Li1+ site, Li1+ is bonded to four Si+3.43- atoms to form distorted corner-sharing LiSi4 trigonal pyramids. There are a spread of Li–Si bond distances ranging from 2.74–2.85 Å. In the fourteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.79–2.91 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.69–2.95 Å. In the sixteenth Li1+ site, Li1+ is bonded to four Si+3.43- atoms to form a mixture of distorted edge, corner, and face-sharing LiSi4 trigonal pyramids. There are a spread of Li–Si bond distances ranging from 2.81–2.92 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.77–2.97 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.67–2.82 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.74–2.97 Å. In the twentieth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to two Cu+1.24+ and three Si+3.43- atoms. There are one shorter (2.52 Å) and one longer (2.55 Å) Li–Cu bond lengths. There are a spread of Li–Si bond distances ranging from 2.62–2.68 Å. In the twenty-first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.78–2.87 Å. In the twenty-second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.57–2.71 Å. There are twenty-one inequivalent Cu+1.24+ sites. In the first Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to one Li1+ and three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.32–2.38 Å. In the second Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.36–2.50 Å. In the third Cu+1.24+ site, Cu+1.24+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.43–2.50 Å. In the fourth Cu+1.24+ site, Cu+1.24+ is bonded in a 2-coordinate geometry to two Si+3.43- atoms. There are one shorter (2.36 Å) and one longer (2.42 Å) Cu–Si bond lengths. In the fifth Cu+1.24+ site, Cu+1.24+ is bonded in a 6-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.32–2.43 Å. In the sixth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to one Li1+ and three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.34–2.47 Å. In the seventh Cu+1.24+ site, Cu+1.24+ is bonded in a 6-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.35–2.47 Å. In the eighth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.32–2.49 Å. In the ninth Cu+1.24+ site, Cu+1.24+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.33–2.37 Å. In the tenth Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to four Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.34–2.49 Å. In the eleventh Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.31–2.51 Å. In the twelfth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to three Si+3.43- atoms. There are one shorter (2.37 Å) and two longer (2.43 Å) Cu–Si bond lengths. In the thirteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 2-coordinate geometry to two Si+3.43- atoms. There are one shorter (2.38 Å) and one longer (2.39 Å) Cu–Si bond lengths. In the fourteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.29–2.43 Å. In the fifteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.38–2.56 Å. In the sixteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 6-coordinate geometry to one Li1+ and three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.35–2.45 Å. In the seventeenth Cu+1.24+ site, Cu+1.24+ is bonded in a 2-coordinate geometry to two Si+3.43- atoms. There are one shorter (2.35 Å) and one longer (2.39 Å) Cu–Si bond lengths. In the eighteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 6-coordinate geometry to two Li1+ and three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.34–2.47 Å. In the nineteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are one shorter (2.36 Å) and two longer (2.44 Å) Cu–Si bond lengths. In the twentieth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.30–2.55 Å. In the twenty-first Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.35–2.48 Å. There are fourteen inequivalent Si+3.43- sites. In the first Si+3.43- site, Si+3.43- is bonded to six Li1+ and six Cu+1.24+ atoms to form SiLi6Cu6 cuboctahedra that share corners with four SiLi7Cu5 cuboctahedra and faces with seven SiLi7Cu4Si cuboctahedra. In the second Si+3.43- site, Si+3.43- is bonded in a 2-coordinate geometry to five Li1+, two Cu+1.24+, and three Si+3.43- atoms. There are a spread of Si–Si bond distances ranging from 2.65–2.71 Å. In the third Si+3.43- site, Si+3.43- is bonded in a 12-coordinate geometry to six Li1+, five Cu+1.24+, and one Si+3.43- atom. The Si–Si bond length is 2.73 Å. In the fourth Si+3.43- site, Si+3.43- is bonded to seven Li1+, four Cu+1.24+, and one Si+3.43- atom to form distorted SiLi7Cu4Si cuboctahedra that share corners with two SiLi6Cu6 cuboctahedra, edges with two equivalent SiLi7Cu4Si cuboctahedra, and faces with six SiLi6Cu6 cuboctahedra. The Si–Si bond length is 2.65 Å. In the fifth Si+3.43- site, Si+3.43- is bonded to six Li1+ and six Cu+1.24+ atoms to form distorted SiLi6Cu6 cuboctahedra that share corners with four SiLi7Cu4Si cuboctahedra, an edgeedge with one SiLi6Cu5Si cuboctahedra, and faces with four SiLi6Cu6 cuboctahedra. In the sixth Si+3.43- site, Si+3.43- is bonded in a 2-coordinate geometry to three Li1+, two Cu+1.24+, and three Si+3.43- atoms. The Si–Si bond length is 2.74 Å. In the seventh Si+3.43- site, Si+3.43- is bonded to five Li1+, six Cu+1.24+, and one Si+3.43- atom to form distorted SiLi5Cu6Si cuboctahedra that share corners with three SiLi7Cu5 cuboctahedra, an edgeedge with one SiLi7Cu5 cuboctahedra, and faces with four SiLi6Cu6 cuboctahedra. In the eighth Si+3.43- site, Si+3.43- is bonded to seven Li1+ and five Cu+1.24+ atoms to form distorted SiLi7Cu5 cuboctahedra that share corners with five SiLi6Cu6 cuboctahedra and faces with five SiLi7Cu5 cuboctahedra. In the ninth Si+3.43- site, Si+3.43- is bonded to six Li1+, five Cu+1.24+, and one Si+3.43- atom to form a mixture of distorted edge, corner, and face-sharing SiLi6Cu5Si cuboctahedra. In the tenth Si+3.43- site, Si+3.43- is bonded to seven Li1+ and five Cu+1.24+ atoms to form distorted SiLi7Cu5 cuboctahedra that share a cornercorner with one SiLi6Cu6 cuboctahedra, edges with two SiLi7Cu5 cuboctahedra, and faces with four SiLi6Cu6 cuboctahedra. In the eleventh Si+3.43- site, Si+3.43- is bonded to eight Li1+ and four Cu+1.24+ atoms to form distorted SiLi8Cu4 cuboctahedra that share corners with two SiLi6Cu6 cuboctahedra, edges with two equivalent SiLi8Cu4 cuboctahedra, and faces with six SiLi6Cu6 cuboctahedra. In the twelfth Si+3.43- site, Si+3.43- is bonded in a 12-coordinate geometry to six Li1+, five Cu+1.24+, and one Si+3.43- atom. In the thirteenth Si+3.43- site, Si+3.43- is bonded in a 12-coordinate geometry to seven Li1+, four Cu+1.24+, and one Si+3.43- atom. In the fourteenth Si+3.43- site, Si+3.43- is bonded to seven Li1+ and five Cu+1.24+ atoms to form SiLi7Cu5 cuboctahedra that share corners with three SiLi6Cu6 cuboctahedra, an edgeedge with one SiLi7Cu5 cuboctahedra, and faces with four SiLi6Cu6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Tradeoff between Intermolecular Interaction and Backbone Disorder by High Molecular Dipole Block for Improving Blend Morphology of Polymer Solar Cells

Constructing terpolymer has attracted increasing attention as a strategy to improve the performance of polymer solar cell. Terpolymer usually offers an opportunity to lower the frontier molecular orbital energy level, introduces additional absorption band and sometimes optimizes the morphology of the active blend. Generally, the additional segment in terpolymer backbone inevitably introduces backbone disorder, which causes entropy rises. However, selecting a suitable dipole unit introduces extra driving forces for crystallization by enhancing intermolecular interactions. This provides a handy knob for tradeoff between intermolecular interaction and backbone disorder, thus regulating the blend morphology. In this study, a high dipole and electron-deficient group of pyrrolo[3,4-f ]benzotriazole-5,7(6H)-dione (TzBI) is incorporated into the high-performance donor polymer and a series of terpolymers with different content of TzBI are designed. As expected, the morphology is optimized gradually for improving charge generation and charge transport, also suppressing charge recombination. The champion device with 10% TzBI exhibited a power conversion efficiency (PCE) of 18.36%, which is 5% increase compared to the controlled device. This study presents a charming terpolymer strategy by highly electron-deficient and high dipole segment to realize a tradeoff between intermolecular interaction and backbone disorder, facilitating the optimization of morphology and elevation of fill factor and device efficiency.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Optical Cycling Functionalization of Arenes

Closed, laser-induced optical transitions (“optical cycling transitions”) of molecules can be used for state preparation and measurement in quantum information science and quantum sensing. Increasingly complex molecular species supporting optical cycling can provide new capabilities for quantum science, and it is not clear if there is a limit on their size or complexity. We explore Ca–O–L molecular constructs to support the optical cycling center, Ca, with ligands, L, being arenes. We find that L can be as large as coronene (i.e., CaOC 24 H 11 ) without losing the diagonality of the Franck–Condon factor (FCF). Furthermore, L can be substituted with electron-withdrawing groups to improve the FCF. Larger L, beyond ~7 rings, can disrupt the diagonality of the FCF by closing the HOMO–LUMO ligand electronic state gap and reordering with the local states on the cycling center. Altogether, we find that optical cycling can be retained for arenes, and we offer a principle for their design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

1994 SEMCOG Household-Based Person Trip Survey

The Southeast Michigan Council of Governments contracted with the Applied Management & Planning Group to conduct a travel behavior survey of 7,361 households from March 28, 1994, to June 10, 1994. The primary purpose of this study was to provide the council with a new database of travel behavior to assist in updating the region's transportation models. This data collection includes demographic, socioeconomic, travel, and mobile source emissions models for projecting future patterns of development, travel, congestion, and air pollution. Information about household characteristics and travel was collected using a one-day, activity-focused diary and a separate household survey. In an activity diary, respondents recorded 65,535 trips during the assigned the day.

1Hz data↗
DOE OSTI2020

Materials Data on H34C19 by Materials Project

(CH3)3C5H7(CH)4(CH2)7 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of eight methane molecules, fourteen methane molecules, six methane molecules, and two neopentane molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeH14Cl3O7 by Materials Project

CeCl3(H2O)7 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules and one CeH14O7Cl2 cluster. In the CeH14O7Cl2 cluster, Ce3+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Cl1- atoms. There are a spread of Ce–O bond distances ranging from 2.52–2.61 Å. There are one shorter (2.91 Å) and one longer (2.92 Å) Ce–Cl bond lengths. There are fourteen 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- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.05 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 1.00 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 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh 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 twelfth 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 thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ce3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4SO18 by Materials Project

(Al8O21)2(SO4)4(O2)7 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of four oxygen molecules; four sulfuric acid molecules; two trioxidane molecules; and one Al8O21 sheet oriented in the (1, 0, -1) direction. In the Al8O21 sheet, there are eight inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. In the second Al site, Al is bonded to six O atoms to form distorted edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.99 Å. In the third Al site, Al is bonded to six O atoms to form a mixture of distorted edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Al–O bond distances ranging from 1.84–1.94 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO5 trigonal bipyramid and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.97 Å. In the fifth Al site, Al is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Al–O bond distances ranging from 1.76–1.92 Å. In the sixth Al site, Al is bonded to six O atoms to form a mixture of distorted edge and corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of Al–O bond distances ranging from 1.83–1.96 Å. In the seventh Al site, Al is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.74–1.82 Å. In the eighth Al site, Al is bonded to five O atoms to form distorted corner-sharing AlO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Al–O bond distances ranging from 1.77–1.87 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Al atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the fifth O site, O is bonded in a water-like geometry to two Al atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the seventh O site, O is bonded in a water-like geometry to two Al atoms. In the eighth O site, O is bonded in a water-like geometry to two Al atoms. In the ninth O site, O is bonded in a water-like geometry to two Al atoms. In the tenth O site, O is bonded in a water-like geometry to two Al atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to two Al and one O atom. The O–O bond length is 1.53 Å. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Al atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two Al and one O atom. In the fifteenth O site, O is bonded in an L-shaped geometry to two Al atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the eighteenth O site, O is bonded in a single-bond geometry to one Al atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the twenty-first O site, O is bonded in a single-bond geometry to one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Mo9P(H5O17)2 by Materials Project

(Na3Mo9PH3O34)2(H2)7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional and consists of six hydrogen molecules, two H2 clusters, and one Na3Mo9PH3O34 framework. In each H2 cluster, there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. The H–H bond length is 1.07 Å. In the second H1+ site, H1+ is bonded in a trigonal planar geometry to three equivalent H1+ atoms. In the Na3Mo9PH3O34 framework, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.56 Å. There are a spread of Na–O bond distances ranging from 2.32–2.92 Å. There are three inequivalent Mo+5.56+ sites. In the first Mo+5.56+ site, Mo+5.56+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.46 Å. In the second Mo+5.56+ site, Mo+5.56+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.48 Å. In the third Mo+5.56+ site, Mo+5.56+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.48 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one Na1+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo+5.56+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Mo+5.56+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Mo+5.56+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+5.56+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.56+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Mo+5.56+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to three equivalent Mo+5.56+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one Mo+5.56+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.56+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.56+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.56+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo+5.56+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrU2Cr2O22 by Materials Project

(SrU2Cr2O15)2(O2)7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules, two trioxidane molecules, and one SrU2Cr2O15 framework. In the SrU2Cr2O15 framework, Sr is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.73 Å. There are two inequivalent U sites. In the first U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three CrO4 tetrahedra and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 1.82–2.59 Å. In the second U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three CrO4 tetrahedra and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 1.82–2.59 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.65–1.70 Å. In the second Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There is three shorter (1.63 Å) and one longer (1.92 Å) Cr–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one U and one Cr atom. In the second O site, O is bonded in a 1-coordinate geometry to one Sr, one U, and one Cr atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one Cr atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Sr and one O atom. The O–O bond length is 1.31 Å. In the fifth O site, O is bonded in a distorted linear geometry to one Sr and one U atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Sr and one U atom. In the eighth O site, O is bonded in a single-bond geometry to one U atom. In the ninth O site, O is bonded in a water-like geometry to two equivalent U atoms. In the tenth O site, O is bonded in a water-like geometry to two equivalent U atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to one U and one Cr atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one U and one Cr atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one O atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one U and one Cr atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one U and one Cr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

VARI3D & PERSENT: Perturbation and Sensitivity Analysis

The nodal diffusion method is one of the most widely used approaches in modern reactor analysis. In the nodal diffusion method, a coarse multi-group set of “homogenized” parameters is constructed such that the complex geometry of a reactor core along with the energy dependence of neutron and gamma ray cross sections in a nuclear reactor are conserved in the simpler geometry. The homogenization is typically done on a fuel assembly level as is the case in the DIF3D code developed at Argonne National Laboratory. The nodal methodology is used primarily to predict fuel cycle behavior of nuclear systems of which there is a substantial amount of validation in the literature. Another use of the nodal method is to obtain reactivity coefficients and kinetics parameters for use in a safety analysis of a given nuclear reactor. While there are many ways to obtain reactivity worth and kinetics parameters, the work presented in this manuscript is unique as it provides the user with the ability to compute reactivity worths, kinetics parameters, and cross section sensitivities with a Cartesian and hexagonal geometry based transport code. This manuscript serves as a single manual for two separate codes: VARI3D and PERSENT. The VARI3D code (VARIational 3D) is based upon the classic finite difference diffusion theory solver available in DIF3D. The PERSENT code (PERturbation and SENitivity for Transport) is based upon the variational nodal method employed in DIF3D termed VARIANT. The VARIANT solver was added to DIF3D in 1995 and has seen continued development and use for the last 18 years. Because VARI3D primarily uses deprecated coding practices, rather than incorporating the perturbation and sensitivity treatments for transport within VARI3D, a new coding development was built using modern Fortran coding. The primary purpose of this manual is to describe the theory behind PERSENT (and by convenience, that of VARI3D) and discuss the input and output of PERSENT along with giving potential users an idea of how to use it. While this manuscript does describe the input and output of VARI3D, the PERSENT code is intended to be the replacement capability of VARI3D as PERSENT can generate nearly identical (if not superior) diffusion theory results. In this manuscript, the relevant aspects of generalized perturbation theory and exact perturbation theory that apply to both VARI3D and PERSENT are covered. The input and output of VARI3D is displayed by excerpting several of the example problems. Similarly, the input and output of PERSENT is displayed along with tips on how best to use the code. Note that the input and output of the inhomogeneous solver wrapped around DIF3D (DIF3D_IFS) is also discussed as it is needed to carry out some of the sensitivities in PERSENT such as reaction rate ratios. This manuscript describes several perturbation and sensitivity problems, and the results computed using PERSENT. From these sections, potential users should find that PERSENT provides not only the typical tables of numbers desired in perturbation and sensitivity analysis work, but also can visually plot the result for a more thorough understanding of the space and energy distribution (Section 5). Overall, PERSENT is observed to produce accurate reactivity worths and sensitivities for the displayed set of test problems and clearly demonstrates the need to have a transport-based sensitivity capability as evident from the thousands of percent errors observed in the 21-group hexagonal fast reactor problem (covered in Section 7). The uncertainty calculation capability is described in Section 3 and demonstrated in Section 7.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1973

Central Atlantic Regional Ecological Test Site (CARETS): A prototype regional environmental information system

The author has identified the following significant results. Accomplishments have included: (1) completion of the research design for the USGS/CARETS demonstration project; (2) preparation of photomossics and land use maps at a scale of 1:100,000 for entire area; (3) demonstration of the feasibility of extracting several categories of land use information from ERTS-1 MSS data for a portion of the CARETS region; (4) demonstration of the feasibility of detecting some significant land use changes on ERTS-1 imagery; (5) demonstration of the feasibility of attaching environmental impact significance to the remote sensor-derived land use data; (6) delivery of land use information derived from high altitude aircraft data to the Maryland state planning agency for use in its statewide land use inventory; (7) demonstration of high interest by other use groups in the test region in products and services provided by investigation; and (8) determination of the viability of setting up a computerized geographic information system as part of the CARETS investigation, to facilitate handling of sensor-derived land use data in a variety of formats to suit user requirements.

Alexander, R. H.↗
NASA NTRS1974

Hepatic pathology in mice after continuous inhalation exposure to 1, 1, 1-trichloroethane

Mice exposed to either 250ppm or 1,000ppm 1,1,1-trichloroethane in air continuously for 14 weeks demonstrated significant changes in the centrilobular hepatocytes for the 1,000ppm group. Moderate liver triglyceride accumulation was evident in the 1,000ppm group and peaked at 40mg/gm of tissue after 7 weeks of exposure. Focal hepatocyte necrosis occurred in 40% of the mice exposed to 1,000ppm for 12 weeks. This necrosis was associated with an acute inflammatory infiltrate and hypertrophy of Kupffer cells. These findings indicate that the pathological alternations observed with 1,1,1-trichloroethane are similar to those observed with dichloromethane except for different time courses of the effects and different degrees of recovery. The toxic effects of 1,1,1-trichloroethane are of a similar type to those produced by carbon tetrachloride but appear much less severe.

Mcnutt, N. S.↗
NASA NTRS1979

A theory of local and global processes which affect solar wind electrons. 2: Experimental support

The microscopic characteristics of the Coulomb cross section show that there are three natural subpopulations for plasma electrons: the subthermals with local kinetic energy E kT sub c; the transthermals with kT sub c E 7 kT sub c and the extrathermals E 7 kT sub c. Data from three experimental groups on three different spacecraft in the interplanetary medium over a radial range are presented to support the five interrelations projected between solar wind electron properties and changes in the interplanetary medium: (1) subthermals respond primarily to local changes (compression and rarefactions) in stream dynamics; (2) the extrathermal fraction of the ambient electron density should be anti-correlated with the asymptotic bulk speed; (3) the extrathermal "temperature" should be anti-correlated with the local wind speed at 1 AU; (4) the heat flux carried by electrons should be anti-correlated with the local bulk speed; and (5) the extrathermal differential 'temperature' should be nearly independent of radius within 1 AU.

Scudder, J. D.↗
NASA NTRS2005

Detailed Mineralogical Characterizations of Four S-Asteroids: 138 Tolosa, 306 Unitas, 346 Hermentaria, and 480 Hansa

The S-asteroid taxonomic class is the second largest grouping of main-belt asteroids that are primarily located in the inner main belt (a < 3.0 AU) [1]. These asteroids have historically been the subject of interest within the asteroid community for several reasons. Continuing discussions about the nature of the S-asteroids (ordinary chondrite-like or thermally-evolved) and the putative space weathering effect on S-asteroids serve as examples of issues currently unresolved within the community [2,3]. Despite this general interest, detailed mineralogical investigations of individual S-asteroids has been relatively rare. A few workers have studied individual, or small groups of, S-asteroids [4,5,6,7]. Gaffey et al. [2] published their S-asteroid survey in 1993 that characterized 39 of the 144 then-classified S-asteroids. Despite the work already accomplished, the need exists to rigorously characterize the remaining S-asteroid population to gain a better understanding of these asteroids origin, nature, and physical characteristics.

Hardersen, P. S.↗
NASA NTRSDate not supplied

PRESOLAR GRAIN ABUNDANCE VARIATION IN THE MILLER RANGE 090019 CO3.1 CHONDRITE

Presolar grains condensed in the outflows of evolved red giant stars and the ejecta of supernovae (SNe) and novae. These grains have greatly anomalous isotopic compositions compared to solar system material, reflecting their stellar origins [1]. They have been identified in primitive meteorites, interplanetary dust particles (IDPs), Antarctic micrometeorites, and comet Wild 2 samples returned by NASA’s Stardust mission. Presolar silicates are one of the most abundant presolar phases and their concentrations extend up to 1.5% in primitive IDPs believed to derive from comets [2]. These grains are highly susceptible to alteration and destruction by secondary processing in the interstellar medium, nebula, and asteroid or comet parent body. Presolarsilicate abundance variations between primitive meteorites and chemical and mineralogical studies provide indications of the extent of secondary hydrothermal alteration [3, 4]. The abundance of presolar SiC grains is generally consistent among chondrites, but lower abundances in some meteorites have been attributed to thermal alteration [5, 6]. Presolar grain abundance variations attributed to localized alteration have also been reported within different regions of a chondrite [e.g., 7].Carbonaceous chondrites from the CO and CR groups have the highest abundances of presolar silicates among meteorites, attesting to their primitive nature. The CO3 chondrite Dominion Range (DOM) 08006 has the highest presolar O-rich grain abundance of ~260 ppm [8, 9]. MillerRange (MIL) 090019 is classified as a CO3.1 chondrite and has affinities to Acfer 094, DOM 08004/6 and Allan Hills (ALH) 77307. These chondrites have high presolar silicate abundances and contain high abundances of various types of refractory inclusions. We previously conducted detailed studies of CAIs in MIL 090019 [10, 11]. Here we evaluate its presolar grain inventory to assess the degree of parent body alteration and compare to other chondrites

A. N. Nguyen↗