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DOE OSTI2017

Materials Data on K3P by Materials Project

K3P is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted single-bond geometry to four equivalent P3- atoms. There are one shorter (3.33 Å) and three longer (3.74 Å) K–P bond lengths. In the second K1+ site, K1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All K–P bond lengths are 3.31 Å. P3- is bonded to eleven K1+ atoms to form a mixture of distorted edge and face-sharing PK11 trigonal bipyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K3P(W3O10)4 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↗