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24 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cd3P2 by Materials Project

Cd3P2 is Hausmannite-like structured and crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cd–P bond distances ranging from 2.57–3.11 Å. In the second Cd2+ site, Cd2+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing CdP4 tetrahedra. There are two shorter (2.54 Å) and two longer (2.86 Å) Cd–P bond lengths. In the third Cd2+ site, Cd2+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing CdP4 tetrahedra. There are a spread of Cd–P bond distances ranging from 2.60–3.08 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to six Cd2+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to six Cd2+ atoms. In the third P3- site, P3- is bonded in a 4-coordinate geometry to six Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Synthesis and structural characterization of the new Zintl phases Ba 3 Cd 2 P 4 and Ba 2 Cd 2 P 3 . Rare example of small gap semiconducting behavior with negative thermopower within the range 300 K-700 K

The new Zintl phases Ba 3 Cd 2 P 4 and Ba 2 Cd 2 P 3 have been synthesized using Pb flux, which allowed for the growth of 4-5 mm large crystals. The structures were determined utilizing single-crystal X-ray diffraction methods. Both compounds crystalize in the monoclinic crystal system (space group C2/m (No. 12)) and their structures are closely related. The structure of Ba 3 Cd 2 P 4 can be seen as being comprised of divalent Ba atoms and conjoined CdP 4 tetrahedra in the form of [Cd 2 P 4 ] 6- layers. Within the layers, homoatomic P–P bonds are present, which if cleaved, leave two infinite [CdP 3 ] 7- chains running along the crystallographic b-axis. The other structure, that of Ba 2 Cd 2 P 3 , can be rationalized as also having divalent Ba atoms and conjoined CdP4 tetrahedra in the form of [Cd 2 P 3 ] 6- layers. These layers, again, can be visualized as chains that run down the crystallographic b-axis, which are further connected by P-P dimers. Electronic band structure calculations show that each structure has an optimal number of valence electrons, and therefore conform to the Zintl-Klemm concept. Accordingly, the two compounds can be considered small band gap semiconductors, with band gaps of ca. 0.1 eV and 0.6 eV for Ba3Cd2P4 and Ba 2 Cd 2 P 3 , respectively. Electrical resistivity measurements show that Ba3Cd2P4 displays a large resistivity value at room temperature and an experimental band gap of ca. 0.05 eV, which fits reasonably well with the theoretical predictions. Thermopower measurements show that throughout the temperature range 300 K-700 K, Ba 3 Cd 2 P 4 displays a negative Seebeck coefficient. Here, the extremum value of -84 μV is reached at 630 K, suggestive of an n-type semiconductor, a rarity among Zintl phases.

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

Materials Data on Cd3P2 by Materials Project

Cd3P2 crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing CdP4 tetrahedra. All Cd–P bond lengths are 2.71 Å. P3- is bonded in a 6-coordinate geometry to six equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdNiP by Materials Project

NiPCd is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four nickel molecules and one PCd framework. In the PCd framework, Cd2+ is bonded to four equivalent P3- atoms to form distorted corner-sharing CdP4 tetrahedra. All Cd–P bond lengths are 2.61 Å. P3- is bonded to four equivalent Cd2+ atoms to form corner-sharing PCd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCdPF by Materials Project

BaFCdP is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four equivalent P3- and four equivalent F1- atoms. All Ba–P bond lengths are 3.51 Å. All Ba–F bond lengths are 2.68 Å. Cd2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing CdP4 tetrahedra. All Cd–P bond lengths are 2.74 Å. P3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Cd2+ atoms. F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3P2 by Materials Project

Cd3P2 is Hausmannite-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Cd2+ is bonded to four P3- atoms to form a mixture of distorted corner and edge-sharing CdP4 trigonal pyramids. There are a spread of Cd–P bond distances ranging from 2.57–2.95 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a distorted octahedral geometry to six equivalent Cd2+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to six equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗