Materials Data on Pr2WC2 by Materials Project

Abstract

Pr2WC2 is Ilmenite-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Pr3+ is bonded in a 4-coordinate geometry to four C4- atoms. There are a spread of Pr–C bond distances ranging from 2.52–2.69 Å. W2+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing WC4 trigonal pyramids. There are two shorter (2.08 Å) and two longer (2.16 Å) W–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Pr3+ and two equivalent W2+ atoms to form a mixture of edge and corner-sharing CPr4W2 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. In the second C4- site, C4- is bonded to four equivalent Pr3+ and two equivalent W2+ atoms to form a mixture of edge and corner-sharing CPr4W2 octahedra. The corner-sharing octahedra tilt angles range from 33–54°.