Materials Data on CrP8W3 by Materials Project

Abstract

W3CrP8 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a 8-coordinate geometry to eight P1- atoms. There are a spread of W–P bond distances ranging from 2.48–2.65 Å. In the second W2+ site, W2+ is bonded in a 8-coordinate geometry to eight P1- atoms. There are a spread of W–P bond distances ranging from 2.49–2.64 Å. In the third W2+ site, W2+ is bonded in a 8-coordinate geometry to eight P1- atoms. There are a spread of W–P bond distances ranging from 2.48–2.59 Å. Cr2+ is bonded in a 8-coordinate geometry to eight P1- atoms. There are a spread of Cr–P bond distances ranging from 2.35–2.53 Å. There are eight inequivalent P1- sites. In the first P1- site, P1- is bonded in a 5-coordinate geometry to two equivalent W2+ and three equivalent Cr2+ atoms. In the second P1- site, P1- is bonded in a 5-coordinate geometry to five W2+ atoms. In the third P1- site, P1- is bonded in a 5-coordinate geometry to five W2+ atoms. In the fourth P1- site, P1- is bonded in a 5-coordinate geometry to three equivalent W2+ and two equivalent Cr2+ atoms. In the fifth P1- site, P1- is bonded in a 4-coordinate geometry to one W2+, two equivalent Cr2+, and three equivalent P1- atoms. There are one shorter (2.22 Å) and two longer (2.59 Å) P–P bond lengths. In the sixth P1- site, P1- is bonded in a 4-coordinate geometry to three W2+ and three equivalent P1- atoms. There are one shorter (2.18 Å) and two longer (2.63 Å) P–P bond lengths. In the seventh P1- site, P1- is bonded in a 4-coordinate geometry to two equivalent W2+, one Cr2+, and three equivalent P1- atoms. In the eighth P1- site, P1- is bonded in a 4-coordinate geometry to three W2+ and three equivalent P1- atoms.