DOI: 10.17188/1705776
title: Materials Data on Cr2CoP3 by Materials Project

description: Cr2CoP3 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six P3- atoms to form distorted CrP6 pentagonal pyramids that share corners with four equivalent CoP6 octahedra, corners with eight CrP6 octahedra, edges with four CrP6 octahedra, edges with two equivalent CrP6 pentagonal pyramids, and faces with two equivalent CoP6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Cr–P bond distances ranging from 2.26–2.37 Å. In the second Cr3+ site, Cr3+ is bonded to six P3- atoms to form distorted CrP6 pentagonal pyramids that share corners with four equivalent CoP6 octahedra, corners with eight CrP6 octahedra, edges with four CrP6 octahedra, edges with two equivalent CrP6 pentagonal pyramids, and faces with two equivalent CoP6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Cr–P bond distances ranging from 2.26–2.38 Å. In the third Cr3+ site, Cr3+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with four equivalent CrP6 octahedra, corners with four equivalent CoP6 octahedra, corners with four equivalent CrP6 pentagonal pyramids, edges with two equivalent CrP6 octahedra, edges with four CoP6 octahedra, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Cr–P bond distances ranging from 2.30–2.39 Å. In the fourth Cr3+ site, Cr3+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with four equivalent CrP6 octahedra, corners with four equivalent CoP6 octahedra, corners with four equivalent CrP6 pentagonal pyramids, edges with two equivalent CrP6 octahedra, edges with four CoP6 octahedra, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Cr–P bond distances ranging from 2.32–2.41 Å. In the fifth Cr3+ site, Cr3+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with four equivalent CrP6 octahedra, corners with eight CrP6 pentagonal pyramids, edges with two equivalent CrP6 octahedra, edges with four CoP6 octahedra, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Cr–P bond distances ranging from 2.31–2.40 Å. In the sixth Cr3+ site, Cr3+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with four equivalent CrP6 octahedra, corners with eight CoP6 octahedra, edges with two equivalent CrP6 octahedra, edges with two equivalent CoP6 octahedra, edges with two equivalent CrP6 pentagonal pyramids, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Cr–P bond distances ranging from 2.32–2.40 Å. In the seventh Cr3+ site, Cr3+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with four equivalent CrP6 octahedra, corners with eight CoP6 octahedra, edges with two equivalent CrP6 octahedra, edges with two equivalent CoP6 octahedra, edges with two equivalent CrP6 pentagonal pyramids, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Cr–P bond distances ranging from 2.31–2.43 Å. In the eighth Cr3+ site, Cr3+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with four equivalent CrP6 octahedra, corners with eight CoP6 octahedra, edges with two equivalent CrP6 octahedra, edges with four CrP6 pentagonal pyramids, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of Cr–P bond distances ranging from 2.32–2.42 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six P3- atoms to form distorted CoP6 octahedra that share corners with four equivalent CoP6 octahedra, corners with eight CrP6 octahedra, edges with two equivalent CoP6 octahedra, edges with four CrP6 octahedra, and faces with two equivalent CoP6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Co–P bond distances ranging from 2.24–2.37 Å. In the second Co3+ site, Co3+ is bonded to six P3- atoms to form distorted CoP6 octahedra that share corners with eight CrP6 octahedra, corners with four equivalent CrP6 pentagonal pyramids, edges with two equivalent CoP6 octahedra, edges with four CrP6 octahedra, and faces with two equivalent CrP6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Co–P bond distances ranging from 2.28–2.36 Å. In the third Co3+ site, Co3+ is bonded to six P3- atoms to form distorted CoP6 octahedra that share corners with eight CrP6 octahedra, corners with four equivalent CrP6 pentagonal pyramids, edges with two equivalent CoP6 octahedra, edges with four CrP6 octahedra, and faces with two equivalent CrP6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Co–P bond distances ranging from 2.28–2.36 Å. In the fourth Co3+ site, Co3+ is bonded to six P3- atoms to form distorted CoP6 octahedra that share corners with four equivalent CoP6 octahedra, corners with eight CrP6 octahedra, edges with two equivalent CoP6 octahedra, edges with four CrP6 octahedra, and faces with two equivalent CoP6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Co–P bond distances ranging from 2.25–2.37 Å. There are twelve inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to five Cr3+ and one Co3+ atom. In the second P3- site, P3- is bonded in a 6-coordinate geometry to four Cr3+ and two Co3+ atoms. In the third P3- site, P3- is bonded in a 6-coordinate geometry to five Cr3+ and one Co3+ atom. In the fourth P3- site, P3- is bonded in a 6-coordinate geometry to four Cr3+ and two Co3+ atoms. In the fifth P3- site, P3- is bonded in a 6-coordinate geometry to five Cr3+ and one Co3+ atom. In the sixth P3- site, P3- is bonded in a 6-coordinate geometry to five Cr3+ and one Co3+ atom. In the seventh P3- site, P3- is bonded in a 6-coordinate geometry to two Cr3+ and four Co3+ atoms. In the eighth P3- site, P3- is bonded in a 6-coordinate geometry to four Cr3+ and two equivalent Co3+ atoms. In the ninth P3- site, P3- is bonded in a 6-coordinate geometry to four Cr3+ and two equivalent Co3+ atoms. In the tenth P3- site, P3- is bonded in a 6-coordinate geometry to two Cr3+ and four Co3+ atoms. In the eleventh P3- site, P3- is bonded in a 6-coordinate geometry to four Cr3+ and two equivalent Co3+ atoms. In the twelfth P3- site, P3- is bonded in a 6-coordinate geometry to four Cr3+ and two equivalent Co3+ atoms.