Materials Data on TiP2W by Materials Project

TiWP2 is Tungsten Carbide-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ti4+ is bonded to six P3- atoms to form distorted TiP6 pentagonal pyramids that share corners with four equivalent TiP6 pentagonal pyramids, corners with eight equivalent WP6 pentagonal pyramids, edges with two equivalent TiP6 pentagonal pyramids, edges with four equivalent WP6 pentagonal pyramids, and faces with two equivalent TiP6 pentagonal pyramids. There are four shorter (2.47 Å) and two longer (2.49 Å) Ti–P bond lengths. W2+ is bonded to six P3- atoms to form distorted WP6 pentagonal pyramids that share corners with four equivalent WP6 pentagonal pyramids, corners with eight equivalent TiP6 pentagonal pyramids, edges with two equivalent WP6 pentagonal pyramids, edges with four equivalent TiP6 pentagonal pyramids, and faces with two equivalent WP6 pentagonal pyramids. There are two shorter (2.45 Å) and four longer (2.50 Å) W–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to two equivalent Ti4+ and four equivalent W2+ atoms to form a mixture of distorted edge, corner, and face-sharing PTi2W4 pentagonal pyramids. In the second P3- site, P3- is bonded to four equivalent Ti4+ and two equivalent W2+ atoms to form distorted PTi4W2 pentagonal pyramids that share corners with twelve PTi2W4 pentagonal pyramids, edges with six PTi2W4 pentagonal pyramids, and faces with two equivalent PTi4W2 pentagonal pyramids.