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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mn2AsP by Materials Project

Mn2AsP is Modderite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to two equivalent As3- and four equivalent P1- atoms to form a mixture of distorted edge, face, and corner-sharing MnAs2P4 octahedra. The corner-sharing octahedral tilt angles are 51°. There are one shorter (2.36 Å) and one longer (2.45 Å) Mn–As bond lengths. There are two shorter (2.38 Å) and two longer (2.39 Å) Mn–P bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to four equivalent As3- and two equivalent P1- atoms. There are two shorter (2.40 Å) and two longer (2.45 Å) Mn–As bond lengths. There are one shorter (2.26 Å) and one longer (2.60 Å) Mn–P bond lengths. As3- is bonded in a 6-coordinate geometry to six Mn2+ atoms. P1- is bonded in a 6-coordinate geometry to six Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn4AsP3 by Materials Project

Mn4AsP3 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to one As3- and five P+1.67- atoms to form a mixture of distorted corner, edge, and face-sharing MnAsP5 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. The Mn–As bond length is 2.47 Å. There are a spread of Mn–P bond distances ranging from 2.27–2.40 Å. In the second Mn2+ site, Mn2+ is bonded to one As3- and five P+1.67- atoms to form a mixture of distorted corner, edge, and face-sharing MnAsP5 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. The Mn–As bond length is 2.36 Å. There are two shorter (2.34 Å) and three longer (2.37 Å) Mn–P bond lengths. In the third Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to two equivalent As3- and four P+1.67- atoms. Both Mn–As bond lengths are 2.40 Å. There are a spread of Mn–P bond distances ranging from 2.27–2.52 Å. In the fourth Mn2+ site, Mn2+ is bonded to two equivalent As3- and four P+1.67- atoms to form a mixture of distorted corner and edge-sharing MnAs2P4 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. Both Mn–As bond lengths are 2.45 Å. There are a spread of Mn–P bond distances ranging from 2.27–2.45 Å. As3- is bonded in a 6-coordinate geometry to six Mn2+ atoms. There are three inequivalent P+1.67- sites. In the first P+1.67- site, P+1.67- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the second P+1.67- site, P+1.67- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the third P+1.67- site, P+1.67- is bonded in a 6-coordinate geometry to six Mn2+ atoms.

36 MATERIALS SCIENCE↗