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DOE OSTI2020

Materials Data on Mg9CuO10 by Materials Project

Mg9CuO10 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mg–O bond distances ranging from 2.11–2.14 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four MgO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.09–2.13 Å. In the third 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 2.10–2.15 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.09–2.16 Å. In the fifth 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 2.11–2.15 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five MgO6 octahedra, edges with two equivalent CuO6 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 2.08–2.16 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 CuO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.08–2.15 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five MgO6 octahedra, edges with two equivalent CuO6 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 2.08–2.16 Å. In the ninth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four MgO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.09–2.14 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Cu–O bond distances ranging from 2.09–2.22 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to four Mg2+ and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OMg4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to four Mg2+ and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OMg4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to five Mg2+ and one Cu2+ atom to form a mixture of edge and corner-sharing OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5Cu octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the tenth O2- site, O2- is bonded to five Mg2+ and one Cu2+ atom to form a mixture of edge and corner-sharing OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on La5Sm3Co7CuO24 by Materials Project

Sm3La5Co7CuO24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.65–2.72 Å. In the second Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.65–2.71 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.69–2.76 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.75 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with six LaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.76 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.69–2.74 Å. There are five inequivalent Co+3.14+ sites. In the first Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.88–1.92 Å. In the second Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. In the third Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent CoO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.86–1.96 Å. In the fourth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.89–1.92 Å. In the fifth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Co–O bond distances ranging from 1.93–1.96 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six CoO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Cu–O bond distances ranging from 1.93–1.95 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+3.14+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+3.14+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Co+3.14+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two Co+3.14+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two Co+3.14+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, one Co+3.14+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Co+3.14+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Co+3.14+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Co+3.14+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Co+3.14+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, one Co+3.14+, and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Co+3.14+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Co+3.14+, and one Cu2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Co+3.14+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Deep-blue emitting 9,10-bis(perfluorobenzyl)anthracene

A new deep-blue emitting and highly fluorescent anthracene (ANTH) derivative containing perfluorobenzyl (Bn F ) groups, 9,10-ANTH(Bn F ) 2 , was synthesized in a single step reaction of ANTH or ANTH(Br) 2 with Bn F I, using either a high-temperature Cu-/Na 2 S 2 O 3 -promoted reaction or via a room-temperature photochemical reaction. Its structure was elucidated by NMR spectroscopy and single crystal X-ray diffractometry. The latter revealed no π–π interaction between neighboring ANTH cores. A combination of high photoluminescence quantum yield (PLQY) of 0.85 for 9,10-ANTH(Bn F ) 2 , its significantly improved photostability compared to ANTH and 9,10-ANTH derivatives, and a simple synthetic access makes it an attractive material as a deep-blue OLED emitter and an efficient fluorescent probe.

Chemistry↗

NASA NTRS1972

Equatorial radius of the earth: A dynamical determination

An interesting variation on the familiar method of determining the earth's equatorial radius a sub e, from a knowledge of the earth's equatorial gravity is suggested. The value of equatorial radius thus found is 6378,142 + or - 5 meters. The associated parameters are GM = 3,986008 + or - 4 X 1014 cu cm/sec/sec which includes the relative mass of atmosphere approximately 0.000001 x GM, the equatorial gravity gamma sub e = 978,030.9 milligals (constrained in this solution by the Potsdam Correction of 13.67 milligals as the Potsdam Correction is more directly, or less indirectly, measurable than the equatorial gravity) and an ellipsoidal flattening of f = 1/298.255.

Khan, M. A.↗

NASA NTRS1982

Direct evidence for chromospheric evaporation in a well-observed compact flare

Observations of the solar flare of May 7, 1980 using several Solar Maximum Mission instruments are presented as an investigation of the phenomenon of chromospheric evaporation. The total amount of plasma at temperatures greater than 2 x 10 to the 6th K were determined from the X-ray data, and the amount of plasma that was evaporated from the chromosphere was determined from the H-alpha data. The H-alpha profiles indicate that for the flare as a whole, at the time of peak soft X-ray emission measure, the number of atoms evaporated from the chromosphere was 7 x 10 to the 37th. The soft X-ray emission measure of 1 x 10 to the 49th/cu cm, coupled with the flare volume estimate of 10 to the 26th cu cm, indicates that there were 3 x 10 to the 37th electrons in the soft X-ray plasma with temperatures greater than 2 x 10 to the 6th K. These results indicate that enough material had been evaporated from the chromosphere to account for the X-ray plasma. Taken together, the H-alpha, soft X-ray, and hard X-ray images indicate that chromospheric evaporation is driven both by flare-accelerated electrons during the impulsive phase and by conduction during the thermal phase.

Canfield, R. C.↗

NASA NTRS1989

Reaction of nonaqueous halogen solutions with YBa2Cu3O(7-x)

The reaction of the surfaces of the new high-temperature superconductor YBa2Cu3O(7-x) with nonaqueous halogen solutions is investigated, and the species formed in the reactions are identified. Treatment of films with HF/EtOH (EtOH = HI in absolute ethanol) results in the formation of an oxyfluoride with Y:Ba:Cu relative concentrations of 1:4:3. Results of X-ray photoelectron spectroscopy of HF-treated films are consistent with the formation of CuF, a compound which does not exist in bulk form. Treatment of films with HCl/EtOH results primarily in the formation of BaCl2, with smaller amounts of YCl3, CuCl, and CuCl2. Treatment with Br2/EtOH or HBr/EtOH results in the formation of YBr3, BaBr2, and CuBr with relative concentrations of 1:4:3.

Vasquez, R. P.↗

NASA NTRS1992

The F-92 RELIANT: Air transport system design simulation

The design proposal of a semester long design project by group 'F' for AE 441 is addressed. In formulating this design, the driving philosophy was not just to fulfill the mission requirements (discussed in chapter two), but to do so in a creative manner - this explains the unconventional aircraft design, named the F-92 RELIANT. Although unconventional, and perhaps more expensive to produce, the design has distinct advantages which could only be attained through such a creative design. Major components of the F-92 Reliant include: (1) unobstructed cargo bay, 1024 cu. in. capability; (2) loading ramp; (3) dual wing configuration; and (4) polyhedral wing configuration. These design components either originated or evolved to create an aircraft that would most effectively meet the goals of cargo transportation in AeroWorld at minimum cost.

Source record↗

DOE OSTI2020

Materials Data on LiCu3(CO3)3 by Materials Project

LiCu3(CO3)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and corners with two equivalent CuO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and corners with two equivalent CuO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.92–1.99 Å. There are three inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with two LiO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.04–2.20 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.25 Å. In the third Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with two LiO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 2.04–2.12 Å. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.33 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu+1.67+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu+1.67+ and one C4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.67+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.67+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu+1.67+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu+1.67+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.67+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu+1.67+ and one C4+ atom. In the ninth O2- site, O2- is bonded to one Li1+, two equivalent Cu+1.67+, and one C4+ atom to form distorted corner-sharing OLiCu2C tetrahedra. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu+1.67+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu+1.67+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+1.67+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two equivalent Cu+1.67+, and one C4+ atom to form distorted corner-sharing OLiCu2C tetrahedra. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu+1.67+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+1.67+ and one C4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cu4(PO4)3 by Materials Project

Cu4(PO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.70 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.89–2.13 Å. In the third Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.90–2.41 Å. In the fourth Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra and edges with two CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.27 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CuO5 trigonal bipyramids. There is one shorter (1.53 Å) and three longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu+2.25+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu+2.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu+2.25+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.25+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.25+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Cu+2.25+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+2.25+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.25+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.25+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu+2.25+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu+2.25+ and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TlCu3Te2 by Materials Project

Cu3TlTe2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are twelve inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.70–2.85 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.70–2.85 Å. In the third Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.70–2.81 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.69–2.88 Å. In the fifth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.57–2.89 Å. In the sixth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.60–2.89 Å. In the seventh Cu1+ site, Cu1+ is bonded in a 1-coordinate geometry to one Cu1+ and four Te2- atoms. The Cu–Cu bond length is 2.50 Å. There are a spread of Cu–Te bond distances ranging from 2.58–2.92 Å. In the eighth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form corner-sharing CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.65–2.77 Å. In the ninth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form corner-sharing CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.63–2.68 Å. In the tenth Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to three Cu1+ and four Te2- atoms. There are one shorter (2.52 Å) and one longer (2.53 Å) Cu–Cu bond lengths. There are a spread of Cu–Te bond distances ranging from 2.61–2.85 Å. In the eleventh Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to one Cu1+, one Tl1+, and four Te2- atoms. The Cu–Tl bond length is 3.35 Å. There are a spread of Cu–Te bond distances ranging from 2.59–2.89 Å. In the twelfth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to one Cu1+, one Tl1+, and four Te2- atoms. The Cu–Tl bond length is 3.35 Å. There are a spread of Cu–Te bond distances ranging from 2.60–2.89 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to two Tl1+ and eight Te2- atoms. There are one shorter (3.58 Å) and one longer (3.65 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.58–3.80 Å. In the second Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to two Tl1+ and eight Te2- atoms. There are one shorter (3.57 Å) and one longer (3.65 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.59–3.77 Å. In the third Tl1+ site, Tl1+ is bonded in a 11-coordinate geometry to one Cu1+, two Tl1+, and eight Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.47–3.77 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 11-coordinate geometry to one Cu1+, two Tl1+, and eight Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.47–3.78 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to seven Cu1+ and four Tl1+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cu1+ and four Tl1+ atoms. In the third Te2- site, Te2- is bonded in a 10-coordinate geometry to six Cu1+ and four Tl1+ atoms. In the fourth Te2- site, Te2- is bonded in a 10-coordinate geometry to six Cu1+ and four Tl1+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to six Cu1+ and four Tl1+ atoms. In the sixth Te2- site, Te2- is bonded in a 7-coordinate geometry to five Cu1+ and four Tl1+ atoms. In the seventh Te2- site, Te2- is bonded in a 8-coordinate geometry to six Cu1+ and four Tl1+ atoms. In the eighth Te2- site, Te2- is bonded in a 8-coordinate geometry to six Cu1+ and four Tl1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3CuSbO5 by Materials Project

Li3CuSbO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two LiO6 octahedra, corners with two equivalent CuO6 octahedra, corners with two SbO6 octahedra, an edgeedge with one CuO6 octahedra, edges with three SbO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–23°. There are a spread of Li–O bond distances ranging from 1.96–2.66 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two LiO6 octahedra, corners with three SbO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Li–O bond distances ranging from 2.06–2.32 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four LiO6 octahedra, an edgeedge with one CuO6 octahedra, edges with four SbO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.02–2.36 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five LiO6 octahedra, edges with three SbO6 octahedra, edges with four CuO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–23°. There are a spread of Li–O bond distances ranging from 2.05–2.45 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two LiO6 octahedra, corners with three SbO6 octahedra, edges with two equivalent SbO6 octahedra, edges with three CuO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Li–O bond distances ranging from 2.10–2.30 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two SbO6 octahedra, corners with three LiO6 octahedra, edges with two CuO6 octahedra, edges with three SbO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–23°. There are a spread of Li–O bond distances ranging from 2.01–2.61 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two SbO6 octahedra, corners with three LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with two SbO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Cu–O bond distances ranging from 1.94–2.64 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with three SbO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–23°. There are a spread of Cu–O bond distances ranging from 1.99–2.52 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five LiO6 octahedra, an edgeedge with one SbO6 octahedra, edges with three CuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Sb–O bond distances ranging from 1.98–2.10 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five LiO6 octahedra, an edgeedge with one SbO6 octahedra, edges with two CuO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Sb–O bond distances ranging from 1.95–2.11 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two Cu2+, and one Sb5+ atom. In the second O2- site, O2- is bonded to three Li1+, two Cu2+, and one Sb5+ atom to form OLi3Cu2Sb octahedra that share corners with five OLi4CuSb octahedra and edges with eight OLi4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the third O2- site, O2- is bonded to four Li1+ and two Sb5+ atoms to form distorted OLi4Sb2 octahedra that share corners with five OLi4CuSb octahedra and edges with ten OLi3Cu2Sb octahedra. The corner-sharing octahedra tilt angles range from 2–13°. In the fourth O2- site, O2- is bonded to four Li1+, one Cu2+, and one Sb5+ atom to form a mixture of edge and corner-sharing OLi4CuSb octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the fifth O2- site, O2- is bonded to four Li1+, one Cu2+, and one Sb5+ atom to form a mixture of edge and corner-sharing OLi4CuSb octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the sixth O2- site, O2- is bonded to five Li1+ and one Sb5+ atom to form OLi5Sb octahedra that share corners with four OLi4CuSb octahedra and edges with ten OLi3Cu2Sb octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the seventh O2- site, O2- is bonded to three Li1+, two Cu2+, and one Sb5+ atom to form distorted OLi3Cu2Sb octahedra that share corners with five OLi4CuSb octahedra and edges with nine OLi3Cu2Sb octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the eighth O2- site, O2- is bonded to four Li1+ and two Sb5+ atoms to form distorted OLi4Sb2 octahedra that share corners with five OLi3Cu2Sb octahedra and edges with ten OLi4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. In the ninth O2- site, O2- is bonded to three Li1+, two Cu2+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OLi3Cu2Sb octahedra. The corner-sharing octahedra tilt angles range from 3–13°. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two Cu2+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Yb23Mg4Cu7 by Materials Project

Yb23Cu7Mg4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Yb atoms to form corner-sharing MgYb12 cuboctahedra. There are six shorter (3.52 Å) and six longer (3.72 Å) Mg–Yb bond lengths. In the second Mg site, Mg is bonded to two equivalent Mg and ten Yb atoms to form MgYb10Mg2 cuboctahedra that share corners with four MgYb12 cuboctahedra and faces with two equivalent MgYb10Mg2 cuboctahedra. Both Mg–Mg bond lengths are 3.13 Å. There are a spread of Mg–Yb bond distances ranging from 3.48–3.64 Å. There are five inequivalent Yb sites. In the first Yb site, Yb is bonded in a 4-coordinate geometry to one Mg and four equivalent Cu atoms. There are two shorter (2.98 Å) and two longer (2.99 Å) Yb–Cu bond lengths. In the second Yb site, Yb is bonded in a distorted bent 150 degrees geometry to two equivalent Mg, two equivalent Yb, and two Cu atoms. Both Yb–Yb bond lengths are 3.69 Å. There are one shorter (2.93 Å) and one longer (2.94 Å) Yb–Cu bond lengths. In the third Yb site, Yb is bonded in a 4-coordinate geometry to two Mg, two equivalent Yb, and two equivalent Cu atoms. Both Yb–Yb bond lengths are 3.82 Å. Both Yb–Cu bond lengths are 3.50 Å. In the fourth Yb site, Yb is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Cu atoms. All Yb–Cu bond lengths are 2.89 Å. In the fifth Yb site, Yb is bonded in a distorted T-shaped geometry to two equivalent Mg, ten Yb, and one Cu atom. Both Yb–Yb bond lengths are 3.81 Å. The Yb–Cu bond length is 3.62 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to eight Yb and one Cu atom. The Cu–Cu bond length is 2.51 Å. In the second Cu site, Cu is bonded in a 6-coordinate geometry to nine Yb atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Dimensional Reduction Guides Electronic Structure Evolution in the A n Cu 4–n SnS 4 Semiconductor Series

The search for new functional materials with tunable properties remains a central challenge in chemistry, particularly for applications in energy and electronics. In this work, we present a framework for predictive crystal design in alkali metal chalcogenides that enables controlled dimensional reduction of a parent covalent motif, yielding a broad range of electronic structures, which systematically evolve from one parent to the other. We present 11 new members of the A n Cu 4–n SnS 4 family (A = alkali metal; n = 0–4), which reduce the three-dimensional (3D) covalent network of Cu 4 SnS 4 into various 3D, 2D, 1D, and 0D [Cu 4–n SnS 4 ] n− motifs through the substitution of Cu with alkali metals of various radii. The end members of the family set the range in achievable band gaps at 0.99 eV for fully covalent Cu 4 SnS 4 (n = 0) and 3.38 eV for K 4 SnS 4 (n = 4) with 0D [SnS 4 ] n− tetrahedra. As the dimensionality of [Cu 4–n SnS 4 ] n− systematically reduces within A n Cu 4–n SnS 4 (n = 1–3), a stepwise increase in band gap energy occurs through a gradual decrease in the energy of the valence band maximum and an increase in the conduction band minimum, with an increase in the effective masses of charge carriers. Furthermore, irrespective of the alkali metal, the thermal stability decreases with decreasing [Cu 4–n SnS 4 ] n− dimensionality within the quaternary members. Most importantly, we demonstrate that predictable crystal structure and property evolution for a given composition space is possible by deriving a general formula based on substituting the covalent metals of a parent structure with alkali metals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Electrical and Thermal Properties of Cold-Sprayed Bulk Copper and Copper-Tungsten Samples at Cryogenic Temperatures

The development of high thermal conductivity coatings with pure copper or copper-tungsten alloy could be beneficial to improve the heat transfer of bulk Nb cavities for conduction cooling applications and to increase the stiffness of bulk Nb cavities cooled by liquid helium. Cold-spray is an additive manufacturing technique suitable to grow thick coatings of either Cu or CuW on a Nb substrate. Bulk (~5 mm thick) coatings of Cu and CuW were deposited on standard 3 mm thick, high-purity Nb samples and smaller samples with 2 mm x 2 mm cross section were cut for measuring the thermal conductivity and the residual resistivity ratio. The samples were subjected to annealing at different temperatures and a maximum RRR of ~130 and ~40 were measured for the Cu samples and CuW samples, respectively.

Pokhrel, H.↗

DOE OSTI2021

Electrical and Thermal Properties of Cold-Sprayed Bulk Copper and Copper-Tungsten Samples at Cryogenic Temperatures

Pokhrel, H.↗

DOE OSTI2022

Electrical-Discharge-Machining Contamination Removal from Metal Additively Manufactured Components

The use of an electrochemical dissolution process is shown to remove the recast layer contamination from the surfaces of electrical-discharge-machining cut components, as well as the interior exposed surfaces of the structure. The solution chemistry, cell potential, and exposure time are all relevant interdependent variables. Optimization of the electrode geometry should be made for each type of component. For the case of Cu-Zn recast contamination of 300-series alloy components, surface composition analysis indicates that complete electrochemical dissolution is achieved using a dilute solution of nitric acid (HNO 3 ). For example, electrochemical dissolution of the Cu-Zn recast is accomplished at 1.2 V cell potential using a 20% nitric solution and an exposure time of 4 h. The use of a nitric acid bath was specifically chosen since it’s chemically compatible and will not degrade the host alloy or the component. In sum, an electrochemically driven dissolution process can be tailored to remove of the recast contamination without affecting the integrity of the host component structure and its dimensional tolerances.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1992

Analysis of the upper atmosphere CO2(nu-2) vibrational temperatures retrieved from ATMOS/Spacelab 3 observations

An analysis of the upper atmospheric (80-116 km) CO2(nu-2) vibrational temperatures retrieved from atmospheric trace molecule spectroscopy (ATMOS) experiment Spacelab 3 spectra by using a nonlocal thermodynamic equilibrium (non-LTE) radiative transfer model is presented. Thermal collisions with atmospheric atomic oxygen keep this vibrational state very close to LTE up to around 100 km. Above this height, the different deviations from LTE retrieved from ATMOS/Spacelab 3 spectra for the Northern and the Southern Hemispheres are explained in terms of this collisional process and in terms of the different kinetic temperature profiles measured at those locations. From these simultaneous observations of the kinetic and CO2(nu-2) vibrational temperatures, a deactivation rate of CO2(nu-2) by O(3P) has been derived which leads to a rate coefficient value between 3 and 6 x 10 exp -12 cu cm/s and favors an independent or negative temperature dependence rate constant for the atmospheric temperature range. Cooling rates induced by the CO2 15-micron fundamental band in the upper mesosphere and lower thermosphere were derived from the simultaneous kinetic temperature, CO2(nu-2) vibrational temperature, and CO2 concentration, as measured by ATMOS/Spacelab 3, and found to be a factor of between 5 and 10 times larger than those generally accepted until very recently.

Lopez-Puertas, M.↗

DOE OSTI2021

Rapid Nb 3 Sn film growth by sputtering Nb on hot bronze

Nb deposited by magnetron sputtering onto hot Cu-15 wt.%Sn bronze substrates at temperatures above 700 °C achieved Nb 3 Sn film growth at a rate of 33 nm min -1 , which was an order of magnitude faster than that achieved for deposition of Nb on bronze at low temperature followed by in situ post reaction at the same high temperatures. Tin content in the Nb 3 Sn films made on hot bronze was ~26.3%, which is significantly higher than ~24.5% obtained by post-reaction as well as for typical bulk reactions between Nb and α -bronze. The Nb 3 Sn lattice parameter was consistent with measured tin content and predicted elastic strain for both routes. Critical temperatures of 14 K–16 K, instead of 18 K, were consistent with elastic strain due to coefficient of thermal expansion mismatch between the Nb 3 Sn and bronze substrate and, for the hot-bronze samples, stress related to the growth mechanism. Films were fully coalesced and had surface roughness values <20 nm over a 100 μ m 2 scan. Grain structure of the Nb 3 Sn films produced by Nb sputtering on hot bronze resembles zone 2 in the Thornton structure-zone diagram, in contrast to the equiaxed grain structure reminiscent of microstructure observed in reacted Nb 3 Sn wires exhibited by the post-reaction route.

Physics↗