Materials Data on Cr2MoP3 by Materials Project

Abstract

MoCr2P3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Mo–P bond distances ranging from 2.44–2.57 Å. In the second Mo3+ site, Mo3+ is bonded to six P3- atoms to form distorted MoP6 pentagonal pyramids that share corners with four equivalent CrP6 octahedra, corners with eight CrP6 pentagonal pyramids, edges with two equivalent MoP6 pentagonal pyramids, edges with four CrP6 pentagonal pyramids, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mo–P bond distances ranging from 2.42–2.52 Å. In the third Mo3+ site, Mo3+ is bonded to six P3- atoms to form distorted MoP6 pentagonal pyramids that share corners with four equivalent CrP6 octahedra, corners with eight CrP6 pentagonal pyramids, edges with two equivalent MoP6 pentagonal pyramids, edges with four CrP6 pentagonal pyramids, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mo–P bond distances ranging from 2.41–2.52 Å. In the fourth Mo3+ site, Mo3+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Mo–P bond distances ranging from 2.44–2.58 Å. There are eight inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with four equivalent MoP6 pentagonal pyramids, corners with eight CrP6 pentagonal pyramids, edges with two equivalent CrP6 octahedra, edges with four CrP6 pentagonal pyramids, and faces with two equivalent MoP6 pentagonal pyramids. There are a spread of Cr–P bond distances ranging from 2.37–2.49 Å. In the second Cr3+ site, Cr3+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with four equivalent MoP6 pentagonal pyramids, corners with eight CrP6 pentagonal pyramids, edges with two equivalent CrP6 octahedra, edges with four CrP6 pentagonal pyramids, and faces with two equivalent MoP6 pentagonal pyramids. There are a spread of Cr–P bond distances ranging from 2.37–2.50 Å. In the third Cr3+ site, Cr3+ is bonded to six P3- atoms to form distorted CrP6 pentagonal pyramids that share corners with four equivalent CrP6 octahedra, corners with four equivalent CrP6 pentagonal pyramids, edges with two equivalent MoP6 pentagonal pyramids, edges with two equivalent CrP6 pentagonal pyramids, and faces with two equivalent CrP6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Cr–P bond distances ranging from 2.32–2.43 Å. In the fourth Cr3+ site, Cr3+ is bonded to six P3- atoms to form distorted CrP6 pentagonal pyramids that share corners with four equivalent CrP6 octahedra, corners with four equivalent CrP6 pentagonal pyramids, edges with two equivalent MoP6 pentagonal pyramids, edges with two equivalent CrP6 pentagonal pyramids, and faces with two equivalent CrP6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Cr–P bond distances ranging from 2.36–2.41 Å. In the fifth Cr3+ site, Cr3+ is bonded to six P3- atoms to form distorted CrP6 pentagonal pyramids that share corners with eight CrP6 octahedra, corners with four equivalent CrP6 pentagonal pyramids, edges with two equivalent CrP6 pentagonal pyramids, edges with four MoP6 pentagonal pyramids, and faces with two equivalent CrP6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Cr–P bond distances ranging from 2.37–2.44 Å. In the sixth Cr3+ site, Cr3+ is bonded to six P3- atoms to form distorted CrP6 pentagonal pyramids that share corners with four equivalent MoP6 pentagonal pyramids, corners with four equivalent CrP6 pentagonal pyramids, edges with two equivalent CrP6 octahedra, edges with two equivalent CrP6 pentagonal pyramids, and faces with two equivalent CrP6 pentagonal pyramids. There are a spread of Cr–P bond distances ranging from 2.27–2.37 Å. In the seventh Cr3+ site, Cr3+ is bonded to six P3- atoms to form distorted CrP6 pentagonal pyramids that share corners with four equivalent MoP6 pentagonal pyramids, corners with four equivalent CrP6 pentagonal pyramids, edges with two equivalent CrP6 octahedra, edges with two equivalent CrP6 pentagonal pyramids, and faces with two equivalent CrP6 pentagonal pyramids. There are a spread of Cr–P bond distances ranging from 2.32–2.39 Å. In the eighth Cr3+ site, Cr3+ is bonded to six P3- atoms to form distorted CrP6 pentagonal pyramids that share corners with four equivalent CrP6 pentagonal pyramids, corners with eight MoP6 pentagonal pyramids, edges with four CrP6 octahedra, edges with two equivalent CrP6 pentagonal pyramids, and faces with two equivalent CrP6 pentagonal pyramids. There are a spread of Cr–P bond distances ranging from 2.27–2.39 Å. There are twelve inequivalent P3- sites. In the first P3- site, P3- is bonded in a 5-coordinate geometry to one Mo3+ and five Cr3+ atoms. In the second P3- site, P3- is bonded in a 8-coordinate geometry to two Mo3+ and four Cr3+ atoms. In the third P3- site, P3- is bonded in a 5-coordinate geometry to one Mo3+ and five Cr3+ atoms. In the fourth P3- site, P3- is bonded in a 8-coordinate geometry to two Mo3+ and four Cr3+ atoms. In the fifth P3- site, P3- is bonded in a 8-coordinate geometry to one Mo3+, five Cr3+, and two equivalent P3- atoms. Both P–P bond lengths are 2.59 Å. In the sixth P3- site, P3- is bonded in a 8-coordinate geometry to one Mo3+, five Cr3+, and two equivalent P3- atoms. Both P–P bond lengths are 2.61 Å. In the seventh P3- site, P3- is bonded in a 2-coordinate geometry to four Mo3+ and two Cr3+ atoms. In the eighth P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Mo3+ and four Cr3+ atoms. In the ninth P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Mo3+ and four Cr3+ atoms. In the tenth P3- site, P3- is bonded in a 2-coordinate geometry to four Mo3+ and two Cr3+ atoms. In the eleventh P3- site, P3- is bonded in a 4-coordinate geometry to two equivalent Mo3+, four Cr3+, and two equivalent P3- atoms. In the twelfth P3- site, P3- is bonded in a 4-coordinate geometry to two equivalent Mo3+, four Cr3+, and two equivalent P3- atoms.