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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu3P4C4(NO6)2 by Materials Project

Cu3(PO3)4(C2N)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional and consists of eight ch3nc molecules and one Cu3(PO3)4 framework. In the Cu3(PO3)4 framework, there are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.43 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.98 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.54 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.51 Å) and two longer (1.53 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu+1.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu+1.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu+1.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+1.33+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Sn(PO4)4 by Materials Project

Cu3Sn(PO4)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.89 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.95 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.88 Å) and three longer (1.89 Å) Cu–O bond length. Sn4+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.02–2.22 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and an edgeedge with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu+2.67+, one Sn4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu+2.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu7Te2(SO10)2 by Materials Project

Cu7Te2(SO10)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Cu+2.29+ sites. In the first Cu+2.29+ site, Cu+2.29+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two equivalent SO4 tetrahedra and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.38 Å. In the second Cu+2.29+ site, Cu+2.29+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.81–1.90 Å. In the third Cu+2.29+ site, Cu+2.29+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.88 Å) Cu–O bond length. In the fourth Cu+2.29+ site, Cu+2.29+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.80–2.59 Å. In the fifth Cu+2.29+ site, Cu+2.29+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are four shorter (1.89 Å) and two longer (2.43 Å) Cu–O bond lengths. Te6+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.22 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.29+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.29+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+2.29+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two Cu+2.29+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cu+2.29+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.29+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.29+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu+2.29+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu+2.29+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu+2.29+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2PO5 by Materials Project

Cu2PO5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent PO4 tetrahedra, corners with four equivalent CuO5 trigonal bipyramids, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.87–2.46 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with four equivalent CuO6 octahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Cu–O bond distances ranging from 1.83–2.06 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO6 octahedra and corners with four equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Cu+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Lead-Free Cs 4 CuSb 2 Cl 12 Layered Double Perovskite Nanocrystals

Concerns about the toxicity of lead-based perovskites have aroused great interest for the development of alternative lead-free perovskite-type materials. Recently, theoretical calculations predict that Pb 2+ cations can be substituted by a combination of Cu 2+ and Sb 3+ cations to form a vacancy-ordered layered double perovskite structure with superior optoelectronic properties. However, accessibilities to this class of perovskite-type materials remain inadequate, hindering their practical implementations in various applications. Here, we report the first colloidal synthesis of Cs 4 CuSb 2 Cl 12 perovskite-type nanocrystals (NCs). The resulting NCs exhibit a layered double perovskite structure with ordered vacancies and a direct bandgap of 1.79 eV. A composition-structure-property relationship has been established by investigating a series of Cs 4 Cu x Ag 2-2x Sb 2 Cl 12 perovskite-type NCs (0 ≤ x ≤ 1). The composition-induced crystal structure transformation, thus the electronic bandgap evolution has been explored by experimental observations and further confirmed by theoretical calculations. Taking advantages of both the unique electronic structure and solution processability, we demonstrate that the Cs 4 CuSb 2 Cl 12 NCs can be solution-processed as high-speed photodetectors with ultrafast photo-response and narrow bandwidth. We anticipate that our study will prompt future research to design and fabricate novel and high-performance lead-free perovskite-type NCs for a range of applications.

25 ENERGY STORAGE↗
DOE OSTI2025

Advanced Catalysts for Olefin Synthesis: Copper(II) Quinoline-Fused Oxazolidines in Alcohol Dehydration

The new copper(II) catalyst [Cu( Q FOX)- (CH 3 CN)][OTf] 2 has been synthesized and found to be active for alcohol dehydration to give olefins at 120 °C with a 1% catalyst loading ( Q FOX = di-2-quinolinyl-fused-oxazolidine). Benzylic, allylic, and tertiary alcohols are all dehydrated. In some cases, ethers are observed to be produced, but these are re-entrained into the catalytic cycle. Unactivated secondary alcohols are also dehydrated. Similar catalysts employing Mn II , Fe II , Co II , and Ni II were also synthesized but showed reduced dehydration activity compared to the copper(II) derivative. A Cu I analog was also prepared but did not show improved dehydration activity.

Alcohols↗
DOE OSTI2025

The electrode–electrolyte interface of Cu via modulation excitation X-ray absorption spectroscopy

The development and application of modulation excitation X-ray absorption spectroscopy with sub-second resolution and better than 0.02% detection sensitivity unveils the kinetics of the anodic oxidation of Cu in bicarbonate electrolytes. Accessing the electrode–electrolyte interface under operating conditions and capturing time-resolved kinetics remain challenging in electrochemical studies. Copper's interfacial oxidation dynamics remain unclear despite extensive research. Modulation excitation X-ray absorption spectroscopy (ME-XAS) was used to probe Cu in 100 mM KHCO 3 with sub-second sensitivity, revealing that hydroxide forms 30 ± 10 ms before the appearance of Cu 2 O at positive potentials (0 to 0.5 V vs. RHE) near open-circuit conditions. From −0.4 to 0.8 V vs. RHE, hydroxide coverage reaches 49%, accompanied by a balanced presence of Cu( i ) and Cu( ii ) oxides. These insights into Cu interfacial redox behavior under intermittent renewable energy operation—relevant to CO 2 electrolyzer durability—enhance our fundamental understanding of electrochemical interfaces.

Garcia-Esparza, Angel T↗
DOE OSTI2020

Materials Data on Cu2H4C4N3O by Materials Project

CuH2(C2N)2Cu3C3N4H5OCHO crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two methanol molecules; two Cu3C3N4H5O clusters; and one CuH2(C2N)2 ribbon oriented in the (0, 1, 0) direction. In each Cu3C3N4H5O cluster, there are three inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a distorted single-bond geometry to one H1+ atom. The Cu–H bond length is 1.65 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a distorted trigonal non-coplanar geometry to two N3- and one H1+ atom. There are one shorter (2.06 Å) and one longer (2.11 Å) Cu–N bond lengths. The Cu–H bond length is 1.66 Å. In the third Cu+1.50+ site, Cu+1.50+ is bonded in a 2-coordinate geometry to three N3- atoms. There are a spread of Cu–N bond distances ranging from 1.91–2.26 Å. There are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.22 Å. In the second C1+ site, C1+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.43 Å. There is one shorter (1.11 Å) and one longer (1.12 Å) C–H bond length. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu+1.50+, one C1+, and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to one Cu+1.50+ and one C1+ atom. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to two Cu+1.50+ and one O2- atom. The N–O bond length is 1.22 Å. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to one Cu+1.50+, one C1+, and one H1+ atom. The N–H bond length is 1.03 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the second H1+ site, H1+ is bonded in a water-like geometry to two Cu+1.50+ atoms. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. O2- is bonded in a single-bond geometry to one N3- atom. In the CuH2(C2N)2 ribbon, Cu+1.50+ is bonded in a 3-coordinate geometry to one N3- and two H1+ atoms. The Cu–N bond length is 2.01 Å. There is one shorter (1.89 Å) and one longer (2.00 Å) Cu–H bond length. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted bent 120 degrees geometry to one N3- and one H1+ atom. The C–N bond length is 1.33 Å. The C–H bond length is 1.14 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.37 Å. In the third C1+ site, C1+ is bonded in a water-like geometry to one N3- and one H1+ atom. The C–N bond length is 1.37 Å. The C–H bond length is 1.12 Å. In the fourth C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two C1+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Cu+1.50+ and two C1+ atoms. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cu+1.50+ and one C1+ atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cu+1.50+ and one C1+ atom.

36 MATERIALS SCIENCE↗
NASA NTRS1981

X-ray detection of the symbiotic star AG Draconis

The detection of the yellow symbiotic star AG Draconis is reported. The star was detected by an imaging proportional counter at a count rate of 0.27 counts/s. The object is an intense source of very soft X-rays, and the X-ray luminosity is estimated to be equal to approximately 10 to the 32nd ergs/s, with a temperature of less than 2,000,000 K. If an interstellar column density of 3 x 10 to the 20th/sq cm is assumed, the emission measure is deduced to be greater than 3 x 10 to the 55th/ cu cm from the X-ray data, and less than 3 x 10 to the 59th/cu cm from the optical data. The observation is discussed in the context of various models of the symbiotic stars.

Anderson, C. M.↗
DOE OSTI2020

Materials Data on LiCu2(C2O5)2 by Materials Project

LiCu2(C2O5)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.65 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.45 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.87 Å) Cu–O bond length. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.43 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.37 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.40 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.40 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.50+, and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu+1.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two C4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.50+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu+1.50+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu+1.50+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one Cu+1.50+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.50+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu+1.50+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Quantitative Cu Counting Methodologies for Cu/SSZ-13 Selective Catalytic Reduction Catalysts by Electron Paramagnetic Resonance Spectroscopy

Here, two Cu/SSZ-13 selective catalytic reduction (SCR) catalysts with distinct Si/Al ratios and isolated Z2Cu and ZCuOH distributions are prepared for in situ electron paramagnetic resonance (EPR) spectroscopic studies. These in situ studies include dehydration, titration of dehydrated samples with NO+O 2 and NH 3 , titration of NH 3 saturated samples with NO+O 2 , and finally steady-state standard NH 3 -SCR reaction. During dehydration, EPR active hydrated ZCuOH loses H 2 O ligands and becomes EPR silent due to a pseudo Jahn-Teller effect; a portion of ZCuOH also undergoes autoreduction to ZCu(I) species, a process that also induces EPR invisibility. During NO+O 2 treatment of dehydrated samples, ZCu(I) species are oxidized to Cu(II)-NO 3 - species, regaining EPR visibility. During NH3 titration, EPR silent dehydrated ZCuOH can also regain EPR visibility by coordinating with NH 3 ligands. During NO+O 2 titration of NH 3 -saturated samples, EPR active Cu contents first decrease due to Cu(II) reduction to Cu(I), and then increase due to Cu(II)-NO 3 - species formation. However, the Cu(II)-NO 3 - formation chemistry is substantially slower for the Si/Al = 36 catalyst. In steady-state SCR studies, the EPR active content decreases with increasing temperature in the kinetically controlled low-temperature regime and becomes largely invariant in mass-transfer limited regime. Importantly, Cu sites in the SCR more active Si/Al = 6 catalyst display substantially higher EPR visibility than the SCR less active Si/Al = 36 catalyst at any reaction temperatures tested. The higher Cu loading for the former catalyst is believed to be key for this difference.

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

Materials Data on NaCu5Sb2As6(H9O17)2 by Materials Project

NaCu5Sb2As6(H9O17)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent AsO4 tetrahedra. All Na–O bond lengths are 2.40 Å. There are four inequivalent Cu+1.80+ sites. In the first Cu+1.80+ site, Cu+1.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six AsO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.59 Å. In the second Cu+1.80+ site, Cu+1.80+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.08 Å. In the third Cu+1.80+ site, Cu+1.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six AsO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.56 Å. In the fourth Cu+1.80+ site, Cu+1.80+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (2.06 Å) Cu–O bond length. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Sb–O bond distances ranging from 1.96–2.03 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Sb–O bond distances ranging from 1.94–2.07 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two CuO6 octahedra, and corners with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of As–O bond distances ranging from 1.70–1.78 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of As–O bond distances ranging from 1.71–1.78 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two CuO6 octahedra and corners with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of As–O bond distances ranging from 1.69–1.77 Å. There are nine 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. 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. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+1.80+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu+1.80+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.80+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+1.80+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Cu+1.80+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one As5+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Cu+1.80+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Cu+1.80+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Cu+1.80+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.80+ and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Cu by Materials Project

CuIn2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cu is bonded in a 3-coordinate geometry to nine In atoms. There are three shorter (2.71 Å) and six longer (3.21 Å) Cu–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a trigonal planar geometry to three equivalent Cu and six equivalent In atoms. All In–In bond lengths are 3.21 Å. In the second In site, In is bonded in a 12-coordinate geometry to six equivalent Cu and eight In atoms. Both In–In bond lengths are 3.45 Å.

36 MATERIALS SCIENCE↗
NASA NTRS1988

Nonaqueous chemical etch for YBa2Cu3O(7-x)

A nonaqueous chemical etch, with Br as the active ingredient, is described which removes the insulating hydroxides and carbonates that form on high-temperature superconductor surfaces as a result of atmospheric exposure. X-ray photoemission spectra have been recorded before and after etching YBa2Cu3O(7-x) films. It is found that, after the etch, the high binding energy O 1s and Ba 3d peaks associated with surface contaminants are greatly reduced, the Y:Ba:Cu ratio is close to the expected 1:2:3, and the oxidation state of the Cu(2+) is not affected. The resistance of an etched film reaches zero at 78 K, compared to 81 K for a similar unetched film. The suitability of other nonaqueous halogen-based etches is discussed, as is the applicability of this etch to other high-Tc superconductors.

Vasquez, R. P.↗
DOE OSTI2025

CeO 2 Promoted CuO/MgO-Al 2 O 3 Catalyst with Enhanced Activity and Water-Resistance for CO Oxidation

Copper (Cu)-based catalysts have emerged as cost-effective and sustainable alternatives to noble metal systems (e.g., Pt, Pd) for catalytic CO oxidation. However, their practical application is hindered by insufficient low-temperature activity and rapid deactivation under wet conditions containing moisture. To address these challenges, this work introduces CeO 2 -modified CuO/MgO-Al 2 O 3 (Cu-Ce/MA) catalysts, strategically designed to enhance the catalytic performance and water resistance simultaneously. These catalytic materials were evaluated for CO oxidation under both dry and humid conditions, revealing that CeO 2 modification significantly improves the low-temperature activity. Specifically, the optimal catalyst, Cu-30Ce/MA, achieved a 50% CO conversion temperature (T 50 ) of 151 °C, a marked reduction from 218 °C on Cu/MA reference catalyst. Furthermore, the water resistance improves in a CeO 2 content-dependent manner, with higher CeO 2 loadings imparting greater stability in humid environments. Detailed characterizations demonstrate that CeO 2 promotes the dispersion of CuO and stabilizes Cu sites, while also enhancing the low-temperature reducibility and CO adsorption capacity. Crucially, CeO 2 modification suppresses the competitive H 2 O adsorption, mitigating water-induced deactivation. These synergistic effects collectively rationalize the superior activity and durability of Cu-Ce/MA catalysts. By elucidating the dual role of CeO 2 in optimizing Cu-based systems, this study advances the rational design of cost-effective catalysts for real-world CO emission control, particularly under water-rich industrial conditions.

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

Materials Data on La12Cu6O25 by Materials Project

La12Cu6O25 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.85 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.80 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.77 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.78 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.80 Å. In the sixth La3+ site, La3+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.81 Å. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Cu–O bond distances ranging from 1.92–2.33 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Cu–O bond distances ranging from 1.91–2.44 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Cu–O bond distances ranging from 1.91–2.41 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ and two equivalent Cu+2.33+ atoms to form distorted OLa4Cu2 octahedra that share corners with two equivalent OLa4Cu2 octahedra, corners with two equivalent OLa4 tetrahedra, edges with two equivalent OLa4Cu2 octahedra, and faces with six OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second O2- site, O2- is bonded to five La3+ and one Cu+2.33+ atom to form distorted OLa5Cu octahedra that share corners with seven OLa4Cu2 octahedra, corners with four OLa3Cu tetrahedra, an edgeedge with one OLa5Cu octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.33+ atom. In the fourth O2- site, O2- is bonded to four La3+ and two Cu+2.33+ atoms to form distorted OLa4Cu2 octahedra that share corners with four OLa5Cu octahedra, a cornercorner with one OLa4 tetrahedra, an edgeedge with one OLa4Cu2 octahedra, an edgeedge with one OLa3Cu tetrahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–51°. In the fifth O2- site, O2- is bonded to four La3+ and two equivalent Cu+2.33+ atoms to form distorted OLa4Cu2 octahedra that share corners with four equivalent OLa5Cu octahedra, corners with two equivalent OLa3Cu tetrahedra, edges with two equivalent OLa4Cu2 octahedra, an edgeedge with one OLa4 tetrahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Cu+2.33+ atoms. In the seventh O2- site, O2- is bonded to four La3+ and two Cu+2.33+ atoms to form distorted OLa4Cu2 octahedra that share corners with three OLa5Cu octahedra, corners with three OLa3Cu tetrahedra, edges with two OLa4Cu2 octahedra, an edgeedge with one OLa3Cu tetrahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–51°. In the eighth O2- site, O2- is bonded to four La3+ and two Cu+2.33+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, corners with four OLa3Cu tetrahedra, and faces with four OLa5Cu octahedra. The corner-sharing octahedra tilt angles range from 4–48°. In the ninth O2- site, O2- is bonded to three La3+ and one Cu+2.33+ atom to form distorted OLa3Cu tetrahedra that share corners with nine OLa5Cu octahedra, a cornercorner with one OLa4 tetrahedra, and edges with two OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 32–83°. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Cu+2.33+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.33+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu+2.33+ atoms. In the fourteenth O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with fourteen OLa4Cu2 octahedra, corners with two equivalent OLa3Cu tetrahedra, and edges with two OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 8–69°. In the fifteenth O2- site, O2- is bonded to four La3+ and two equivalent Cu+2.33+ atoms to form distorted OLa4Cu2 octahedra that share corners with two equivalent OLa5Cu octahedra, corners with four equivalent OLa3Cu tetrahedra, edges with two equivalent OLa4Cu2 octahedra, an edgeedge with one OLa4 tetrahedra, and faces with two equivalent OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 53°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li14Cu9(P2O7)8 by Materials Project

Li14Cu9(P2O7)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Li–O bond distances ranging from 2.05–2.13 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.99–2.30 Å. In the third Li site, Li is bonded in a see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.10 Å. In the fourth Li site, Li is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Li–O bond distances ranging from 2.05–2.15 Å. In the fifth Li site, Li is bonded in a see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.93–2.35 Å. In the sixth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.31 Å. In the seventh Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.97–2.34 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.21 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.47 Å. In the third Cu site, Cu is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.23 Å. In the fourth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.95 Å) and two longer (2.01 Å) Cu–O bond length. In the fifth Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.39 Å. There are eight inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.53–1.66 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one P atom. In the second O site, O is bonded in a trigonal planar geometry to one Li, one Cu, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li and two P atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Cu and one P atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three Li and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Cu, and one P atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Cu and one P atom. In the tenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Cu, and one P atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one P atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Cu, and one P atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Cu and one P atom. In the fifteenth O site, O is bonded in a trigonal planar geometry to one Li, one Cu, and one P atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to two Cu and one P atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one P atom. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the nineteenth O site, O is bonded to three Li and one P atom to form distorted edge-sharing OLi3P trigonal pyramids. In the twentieth O site, O is bonded in a 3-coordinate geometry to two Cu and one P atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one P atom. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the twenty-third O site, O is bonded in a 2-coordinate geometry to one Li, one Cu, and one P atom. In the twenty-fourth O site, O is bonded to three Li and one P atom to form distorted edge-sharing OLi3P trigonal pyramids. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to one Li, one Cu, and one P atom. In the twenty-sixth O site, O is bonded in a bent 120 degrees geometry to one Cu and one P atom. In the twenty-seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two Cu and one P atom. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to three Li and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Mild-Temperature Supercritical Water Confined in Hydrophobic Metal–Organic Frameworks

Fluids under extreme confinement show characteristics significantly different from those of their bulk counterpart. This work focuses on water confined within the complex cavities of highly hydrophobic metal–organic frameworks (MOFs) at high pressures. A combination of high-pressure intrusion–extrusion experiments with molecular dynamic simulations and synchrotron data reveals that supercritical transition for MOF-confined water takes place at a much lower temperature than in bulk water, ~250 K below the reference values. This large shifting of the critical temperature (T c ) is attributed to the very large density of confined water vapor in the peculiar geometry and chemistry of the cavities of Cu 2 tebpz (tebpz = 3,3',5,5'-tetraethyl-4,4'-bipyrazolate) hydrophobic MOF. This is the first time the shift of Tc is investigated for water confined within highly hydrophobic nanoporous materials, which explains why such a large reduction of the critical temperature was never reported before, neither experimentally nor computationally.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗