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Materials Data on Mn3CrP4 by Materials Project

CrMn3P4 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Cr6+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with twelve MnP6 octahedra, edges with two equivalent CrP6 octahedra, edges with four equivalent MnP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Cr–P bond distances ranging from 2.28–2.40 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six P3- atoms to form distorted MnP6 octahedra that share corners with four equivalent CrP6 octahedra, corners with eight equivalent MnP6 octahedra, edges with six MnP6 octahedra, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Mn–P bond distances ranging from 2.28–2.41 Å. In the second Mn2+ site, Mn2+ is bonded to six P3- atoms to form distorted MnP6 octahedra that share corners with twelve MnP6 octahedra, edges with two equivalent MnP6 octahedra, edges with four equivalent CrP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Mn–P bond distances ranging from 2.28–2.39 Å. In the third Mn2+ site, Mn2+ is bonded to six P3- atoms to form distorted MnP6 octahedra that share corners with four equivalent MnP6 octahedra, corners with eight equivalent CrP6 octahedra, edges with six MnP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Mn–P bond distances ranging from 2.27–2.39 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to one Cr6+ and five Mn2+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to one Cr6+ and five Mn2+ atoms. In the third P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Cr6+ and four Mn2+ atoms. In the fourth P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Cr6+ and four Mn2+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Mn3Cr3P2 by Materials Project

Cr3Mn3P2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 2-coordinate geometry to two P atoms. There are one shorter (2.35 Å) and one longer (2.38 Å) Cr–P bond lengths. In the second Cr site, Cr is bonded in a 2-coordinate geometry to one Mn and two P atoms. The Cr–Mn bond length is 2.44 Å. Both Cr–P bond lengths are 2.36 Å. In the third Cr site, Cr is bonded in a 3-coordinate geometry to three P atoms. There are a spread of Cr–P bond distances ranging from 2.31–2.41 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to one Cr and three P atoms. There are a spread of Mn–P bond distances ranging from 2.26–2.34 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Mn–P bond distances ranging from 2.25–2.34 Å. In the third Mn site, Mn is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Mn–P bond distances ranging from 2.25–2.32 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Cr and five Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to three Cr and six Mn atoms.

36 MATERIALS SCIENCE↗

Materials Data on MnCrP2 by Materials Project

CrMnP2 is Modderite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Cr4+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with four equivalent CrP6 octahedra, corners with eight equivalent MnP6 pentagonal pyramids, edges with two equivalent CrP6 octahedra, edges with four equivalent MnP6 pentagonal pyramids, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Cr–P bond distances ranging from 2.32–2.40 Å. Mn2+ is bonded to six P3- atoms to form distorted MnP6 pentagonal pyramids that share corners with eight equivalent CrP6 octahedra, corners with four equivalent MnP6 pentagonal pyramids, edges with four equivalent CrP6 octahedra, edges with two equivalent MnP6 pentagonal pyramids, and faces with two equivalent MnP6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Mn–P bond distances ranging from 2.26–2.37 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Cr4+ and four equivalent Mn2+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to four equivalent Cr4+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗