SEARCH · Engineering Papers

Results for “Cu(HO)2”

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.

SourceResearch connectionFrom yearThrough year

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

At least 19 records

All sources NASA NTRS DOE OSTI

DOE OSTI2020

Materials Data on Cu(HO)2 by Materials Project

Cu(OH)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two Cu(OH)2 sheets oriented in the (0, 1, 0) direction. Cu2+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.30 Å. There are two 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- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cu2+ and one H1+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cu(HO)2 by Materials Project

Cu(OH)2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one Cu(OH)2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.35 Å. There are two 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- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cu2+ and one H1+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cu(HO)2 by Materials Project

Cu(OH)2 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two Cu(OH)2 sheets oriented in the (0, 1, 0) direction. Cu2+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.26 Å. There are two 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- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cu2+ and one H1+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ho(CuGe)2 by Materials Project

HoCu2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to eight equivalent Cu and eight equivalent Ge atoms. All Ho–Cu bond lengths are 3.28 Å. All Ho–Ge bond lengths are 3.11 Å. Cu is bonded to four equivalent Ho and four equivalent Ge atoms to form a mixture of distorted face, edge, and corner-sharing CuHo4Ge4 tetrahedra. All Cu–Ge bond lengths are 2.43 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Ho, four equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.46 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ho(CuSi)2 by Materials Project

HoCu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ho–Si bond lengths are 3.03 Å. Cu+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CuSi4 tetrahedra. All Cu–Si bond lengths are 2.38 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ho3+, four equivalent Cu+2.50+, and one Si4- atom. The Si–Si bond length is 2.34 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ho(CuO2)2 by Materials Project

Ho(CuO2)2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.37 Å) and four longer (2.38 Å) Ho–O bond lengths. Cu+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.90 Å) and two longer (1.92 Å) Cu–O bond length. O2- is bonded to two equivalent Ho3+ and two equivalent Cu+2.50+ atoms to form a mixture of distorted corner and edge-sharing OHo2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ho(CuS)2 by Materials Project

Ho(CuS)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ho is bonded to six equivalent S atoms to form distorted HoS6 octahedra that share corners with twelve equivalent CuS4 tetrahedra, edges with six equivalent HoS6 octahedra, and edges with six equivalent CuS4 tetrahedra. All Ho–S bond lengths are 2.82 Å. Cu is bonded to four equivalent S atoms to form distorted CuS4 tetrahedra that share corners with six equivalent HoS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with three equivalent HoS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–54°. There are three shorter (2.33 Å) and one longer (2.49 Å) Cu–S bond lengths. S is bonded in a 7-coordinate geometry to three equivalent Ho and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ho3(Ga2Cu)2 by Materials Project

Ho3(CuGa2)2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Ho–Cu bond lengths are 2.91 Å. There are a spread of Ho–Ga bond distances ranging from 3.00–3.35 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Ho–Cu bond lengths are 2.91 Å. There are a spread of Ho–Ga bond distances ranging from 3.00–3.35 Å. In the third Ho site, Ho is bonded in a 12-coordinate geometry to six Cu and six Ga atoms. There are three shorter (2.94 Å) and three longer (3.12 Å) Ho–Cu bond lengths. There are three shorter (3.01 Å) and three longer (3.35 Å) Ho–Ga bond lengths. In the fourth Ho site, Ho is bonded in a 12-coordinate geometry to six Cu and six Ga atoms. There are three shorter (2.95 Å) and three longer (3.13 Å) Ho–Cu bond lengths. There are three shorter (3.00 Å) and three longer (3.36 Å) Ho–Ga bond lengths. In the fifth Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Ho–Cu bond lengths are 3.15 Å. There are a spread of Ho–Ga bond distances ranging from 2.97–3.33 Å. In the sixth Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Ho–Cu bond lengths are 3.16 Å. There are a spread of Ho–Ga bond distances ranging from 2.96–3.33 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to six Ho and four Ga atoms. There are three shorter (2.51 Å) and one longer (3.17 Å) Cu–Ga bond lengths. In the second Cu site, Cu is bonded in a 10-coordinate geometry to six Ho and four Ga atoms. There are three shorter (2.52 Å) and one longer (3.17 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 9-coordinate geometry to six Ho, three equivalent Cu, and one Ga atom. All Cu–Cu bond lengths are 2.51 Å. The Cu–Ga bond length is 3.23 Å. In the fourth Cu site, Cu is bonded in a 9-coordinate geometry to six Ho, three equivalent Cu, and one Ga atom. The Cu–Ga bond length is 3.24 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Ho and three equivalent Cu atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Ho and three equivalent Cu atoms. In the third Ga site, Ga is bonded in a 6-coordinate geometry to six Ho, one Cu, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.56 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Ho and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.56 Å. In the fifth Ga site, Ga is bonded in a 9-coordinate geometry to six Ho and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.56 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to six Ho, one Cu, and three equivalent Ga atoms. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to six Ho, one Cu, and three equivalent Ga atoms. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to six Ho, one Cu, and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ho2Cu(GeO4)2 by Materials Project

Ho2Cu(GeO4)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.24–2.81 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.73 Å. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.66 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. All Ge–O bond lengths are 1.79 Å. In the second Ge4+ site, Ge4+ is bonded to five O2- atoms to form corner-sharing GeO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.78–1.96 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.80 Å) Ge–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Ge4+ atom. In the second O2- site, O2- is bonded to two Ho3+, one Cu2+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing OHo2CuGe trigonal pyramids. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ho3+, two equivalent Cu2+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ho3+, one Cu2+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded to two Ho3+, one Cu2+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing OHo2CuGe trigonal pyramids. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ho3+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded to two Ho3+, one Cu2+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing OHo2CuGe trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on HoCu(MoO4)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on HoCu(WO4)2 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ba4PrHo(Cu3O7)2 by Materials Project

Ba4HoPr(Cu3O7)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.01 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.09 Å. Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.43 Å) Ho–O bond lengths. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.50 Å) Pr–O bond lengths. There are three inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.24 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.30 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.17+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Ho3+, and two equivalent Cu+2.17+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.17+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Ho3+, and two equivalent Cu+2.17+ atoms. In the seventh O2- site, O2- is bonded to four Ba2+ and two equivalent Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr2HoCu3(PbO4)2 by Materials Project

Pb2Sr2HoCu3O8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.83 Å. Ho3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ho–O bond lengths are 2.40 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are four shorter (1.93 Å) and one longer (2.36 Å) Cu–O bond lengths. Pb2+ is bonded to five O2- atoms to form PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent PbO5 square pyramids, and edges with four equivalent PbO5 square pyramids. There are one shorter (2.19 Å) and four longer (2.71 Å) Pb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ho3+, and two equivalent Cu+1.67+ atoms. In the second O2- site, O2- is bonded to one Sr2+, one Cu+1.67+, and four equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing OSrCuPb4 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Cu+1.67+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with four equivalent OSr4CuPb octahedra and edges with eight OSrCuPb4 octahedra. The corner-sharing octahedral tilt angles are 20°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ho2Cu(B2O5)2 by Materials Project

Ho2Cu(B2O5)2 is Esseneite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.21–2.61 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six BO4 tetrahedra and edges with two equivalent BO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.35 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with three equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of B–O bond distances ranging from 1.43–1.56 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with three equivalent BO4 tetrahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+, one Cu2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ho3+, one Cu2+, and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ho3+, one Cu2+, and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ho3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ho3+ and one B3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr2HoCu3(PbO4)2 by Materials Project

Pb2Sr2HoCu3O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.84 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.83 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.39–2.42 Å. In the second Ho3+ site, Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.39–2.41 Å. There are four inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.87 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are four shorter (1.93 Å) and one longer (2.35 Å) Cu–O bond lengths. In the third Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are four shorter (1.93 Å) and one longer (2.35 Å) Cu–O bond lengths. In the fourth Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.87 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent PbO5 square pyramids, and edges with four equivalent PbO5 square pyramids. There are a spread of Pb–O bond distances ranging from 2.19–3.10 Å. In the second Pb2+ site, Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent PbO5 square pyramids, and edges with four equivalent PbO5 square pyramids. There are a spread of Pb–O bond distances ranging from 2.19–3.10 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Ho3+, and two Cu+1.67+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Ho3+, and two Cu+1.67+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Ho3+, and two Cu+1.67+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Ho3+, and two Cu+1.67+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu+1.67+, and four Pb2+ atoms. In the sixth O2- site, O2- is bonded to four Sr2+, one Cu+1.67+, and one Pb2+ atom to form a mixture of distorted edge and corner-sharing OSr4CuPb octahedra. The corner-sharing octahedral tilt angles are 20°. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu+1.67+, and four Pb2+ atoms. In the eighth O2- site, O2- is bonded to four Sr2+, one Cu+1.67+, and one Pb2+ atom to form a mixture of distorted edge and corner-sharing OSr4CuPb octahedra. The corner-sharing octahedral tilt angles are 20°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr2HoCu2(BiO4)2 by Materials Project

Sr2HoCu2(BiO4)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.78 Å. Ho3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ho–O bond lengths are 2.39 Å. Cu+1.50+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one BiO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.89 Å) and one longer (2.57 Å) Cu–O bond lengths. Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with four equivalent BiO6 octahedra, a cornercorner with one CuO5 square pyramid, and edges with eight equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Bi–O bond distances ranging from 2.13–2.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ho3+, and two equivalent Cu+1.50+ atoms. In the second O2- site, O2- is bonded to one Sr2+ and five equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OSrBi5 octahedra. The corner-sharing octahedral tilt angles are 7°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Cu+1.50+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Heterogeneous photo-Fenton-like degradation of emerging pharmaceutical contaminants in wastewater using Cu-doped MgO nanoparticles

In this study, a facile thermal decomposition method was utilized to synthesize Cu-doped MgO nanoparticles possessing mesoporosity. These mesoporous Cu doped MgO nanoparticles were shown to be efficient photo-Fenton-like catalysts for the degradation of emerging pharmaceutical contaminants in wastewater and were able to completely oxidize salicylic acid within 1 hour under optimized conditions. Tetracycline was shown to be converted to other intermediates with a large portion of it undergoing full mineralization. Batch experiments were conducted to demonstrate the effects of Cu loading on MgO, overall catalyst loading, and H 2 O 2 concentration on the salicylic acid and tetracycline conversion and rate constants. Quenching experiments revealed that both •OH radicals or HO 2 •/•O 2 - radicals were involved in the reaction, with the latter showing a higher contribution. The surface dissolution of MgO was shown to facilitate a high pH environment which completely prevented Cu from leaching out of the catalyst while retaining high activity. The catalyst reusability was shown to be satisfactory with high activity and conversion being preserved over five cycles.

04 OIL SHALES AND TAR SANDS↗

DOE OSTI2022

Atomic-scale quantum sensing based on the ultrafast coherence of an H 2 molecule in an STM cavity

A scanning tunneling microscope (STM) combined with a pump-probe femtosecond terahertz (THz) laser can enable coherence measurements of single molecules. We report THz pump-probe measurements that demonstrate quantum sensing based on a hydrogen (H 2 ) molecule in the cavity created with an STM tip near a surface. Atomic-scale spatial and femtosecond temporal resolutions were obtained from this quantum coherence. The H 2 acts as a two-level system, with its coherent superposition exhibiting extreme sensitivity to the applied electric field and the underlying atomic composition of the copper nitride (Cu 2 N) monolayer islands grown on a Cu(100) surface. We acquired time-resolved images of THz rectification of H 2 over Cu 2 N islands for variable pump-probe delay times to visualize the heterogeneity of the chemical environment at sub-angstrom scale.

Science & Technology - Other Topics↗