Materials Data on ZrCr5P3 by Materials Project

Abstract

ZrCr5P3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Zr is bonded in a 6-coordinate geometry to six P atoms. There are a spread of Zr–P bond distances ranging from 2.74–2.82 Å. There are five inequivalent Cr sites. In the first Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.43–2.50 Å. In the second Cr site, Cr is bonded to four P atoms to form a mixture of distorted corner and edge-sharing CrP4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.31–2.35 Å. In the third Cr site, Cr is bonded to four P atoms to form a mixture of corner and edge-sharing CrP4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.31 Å) Cr–P bond lengths. In the fourth Cr site, Cr is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Cr–P bond distances ranging from 2.32–2.39 Å. In the fifth Cr site, Cr is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Cr–P bond distances ranging from 2.36–2.43 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Zr and seven Cr atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Zr and seven Cr atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Zr and seven Cr atoms.