Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “CuP2”

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

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

6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CuP2(HO)4 by Materials Project

CuP2(HO)4 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one CuP2(HO)4 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PH2O2 tetrahedra and edges with two equivalent CuO6 octahedra. There are two shorter (1.93 Å) and four longer (2.22 Å) Cu–O bond lengths. There are two inequivalent P1+ sites. In the first P1+ site, P1+ is bonded to two equivalent H1+ and two equivalent O2- atoms to form distorted PH2O2 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 53°. Both P–H bond lengths are 1.41 Å. Both P–O bond lengths are 1.53 Å. In the second P1+ site, P1+ is bonded to two equivalent H1+ and two equivalent O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 50°. Both P–H bond lengths are 1.41 Å. Both P–O bond lengths are 1.53 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(CuP2)2 by Materials Project

Ba(CuP2)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent P1- atoms. There are four shorter (3.24 Å) and four longer (3.36 Å) Ba–P bond lengths. Cu1+ is bonded to four equivalent P1- atoms to form edge-sharing CuP4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.37 Å) Cu–P bond lengths. P1- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Cu1+, and two equivalent P1- atoms. There are one shorter (2.19 Å) and one longer (2.34 Å) P–P bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuP2 by Materials Project

CuP2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded to four P1- atoms to form distorted CuP4 tetrahedra that share corners with four equivalent CuP4 tetrahedra, corners with seven equivalent PCuP3 tetrahedra, corners with two equivalent PCu3P2 trigonal bipyramids, and an edgeedge with one CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.27–2.48 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to three equivalent Cu2+ and two equivalent P1- atoms to form distorted PCu3P2 trigonal bipyramids that share corners with two equivalent CuP4 tetrahedra, corners with five equivalent PCuP3 tetrahedra, corners with six equivalent PCu3P2 trigonal bipyramids, and an edgeedge with one PCu3P2 trigonal bipyramid. There are one shorter (2.21 Å) and one longer (2.23 Å) P–P bond lengths. In the second P1- site, P1- is bonded to one Cu2+ and three P1- atoms to form distorted PCuP3 tetrahedra that share corners with two equivalent PCuP3 tetrahedra, corners with seven equivalent CuP4 tetrahedra, and corners with five equivalent PCu3P2 trigonal bipyramids. The P–P bond length is 2.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu3Zn2(CuP2)2 by Materials Project

Eu3Zn2(CuP2)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to six equivalent P3- atoms to form a mixture of corner, edge, and face-sharing EuP6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Eu–P bond lengths are 3.12 Å. In the second Eu2+ site, Eu2+ is bonded to six P3- atoms to form EuP6 octahedra that share corners with six equivalent EuP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent EuP6 octahedra, edges with three equivalent ZnP4 tetrahedra, and a faceface with one EuP6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.98 Å) and three longer (3.13 Å) Eu–P bond lengths. Cu1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.36 Å. Zn2+ is bonded to four equivalent P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent EuP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent EuP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–53°. There are three shorter (2.46 Å) and one longer (2.50 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 3-coordinate geometry to six Eu2+ and three equivalent Cu1+ atoms. In the second P3- site, P3- is bonded to three equivalent Eu2+ and four equivalent Zn2+ atoms to form distorted edge-sharing PEu3Zn4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Dimer rattling mode induced low thermal conductivity in an excellent acoustic conductor

A solid with larger sound speeds usually exhibits higher lattice thermal conductivity. Here, we report an exception that CuP2 has a quite large mean sound speed of 4155 m s –1 , comparable to GaAs, but single crystals show very low lattice thermal conductivity of about 4 W m –1 K –1 at room temperature, one order of magnitude smaller than GaAs. To understand such a puzzling thermal transport behavior, we have thoroughly investigated the atomic structures and lattice dynamics by combining neutron scattering techniques with first-principles simulations. This compound crystallizes in a layered structure where Cu atoms forming dimers are sandwiched in between P atomic networks. In this work, we reveal that Cu atomic dimers vibrate as a rattling mode with frequency around 11 meV, which is manifested to be remarkably anharmonic and strongly scatters acoustic phonons to achieve the low lattice thermal conductivity.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Quantifying the reaction mechanisms of a high-capacity CuP 2 /C composite anode for potassium ion batteries

Introducing metals into phosphorus to form metal phosphide materials as anodes for potassium ion batteries (PIBs) is an effective strategy to improve the electronic conductivity and alleviate the volume change during cycling, although with a compromise of capacity. Here in this paper, we explore a CuP 2 /C composite as a novel anode for PIBs, which delivers a high reversible capacity of >450 mA h g -1 . Unexpectedly, our results reveal that the POx components existing in the prepared composite are reversible, through a quantitative analysis via high-resolution solid-state 31 P NMR and synchrotron X-ray diffraction tests. Their potassiation products K 3 PO 4 and K 4 P 2 O 7 can react with K–P alloys and turn back to PO x during depotassiation, which probably accounts for the high capacity of the prepared material. The results also illustrate a crystallization–amorphization evolution process during cycling involving nanocrystalline α-K 4 P 6 , K 4 P 3 and KP, and amorphous K 4 P 6 , KP and K 3 P phases, among which, the amorphous phases are identified for the first time.

25 ENERGY STORAGE↗