Materials Data on TiP4W3 by Materials Project

Abstract

TiW3P4 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ti4+ is bonded to six P3- atoms to form distorted TiP6 pentagonal pyramids that share corners with twelve WP6 pentagonal pyramids, edges with two equivalent TiP6 pentagonal pyramids, edges with four equivalent WP6 pentagonal pyramids, and faces with two equivalent WP6 pentagonal pyramids. There are a spread of Ti–P bond distances ranging from 2.44–2.60 Å. There are three inequivalent W+2.67+ sites. In the first W+2.67+ site, W+2.67+ is bonded to six P3- atoms to form distorted WP6 pentagonal pyramids that share corners with four equivalent TiP6 pentagonal pyramids, corners with eight equivalent WP6 pentagonal pyramids, edges with six WP6 pentagonal pyramids, and faces with two equivalent TiP6 pentagonal pyramids. There are a spread of W–P bond distances ranging from 2.46–2.60 Å. In the second W+2.67+ site, W+2.67+ is bonded to six P3- atoms to form distorted WP6 pentagonal pyramids that share corners with twelve WP6 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 a spread of W–P bond distances ranging from 2.44–2.59 Å. In the third W+2.67+ site, W+2.67+ 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 six WP6 pentagonal pyramids, and faces with two equivalent WP6 pentagonal pyramids. There are a spread of W–P bond distances ranging from 2.45–2.57 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to one Ti4+ and five W+2.67+ atoms. In the second P3- site, P3- is bonded in a 1-coordinate geometry to one Ti4+ and five W+2.67+ atoms. In the third P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Ti4+ and four W+2.67+ atoms. In the fourth P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Ti4+ and four W+2.67+ atoms.