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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mn3Fe9P4 by Materials Project

Mn3Fe9P4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 2-coordinate geometry to two Fe and two P atoms. There are one shorter (2.52 Å) and one longer (2.75 Å) Mn–Fe bond lengths. There are one shorter (2.30 Å) and one longer (2.35 Å) Mn–P bond lengths. In the second Mn site, Mn is bonded in a 2-coordinate geometry to two Fe and two P atoms. There are one shorter (2.52 Å) and one longer (2.78 Å) Mn–Fe bond lengths. There are one shorter (2.30 Å) and one longer (2.35 Å) Mn–P bond lengths. In the third Mn site, Mn is bonded in a 4-coordinate geometry to three Fe and two P atoms. There are a spread of Mn–Fe bond distances ranging from 2.39–2.63 Å. There are one shorter (2.29 Å) and one longer (2.35 Å) Mn–P bond lengths. There are nine inequivalent Fe sites. In the first Fe site, Fe is bonded in a 3-coordinate geometry to one Mn, one Fe, and two P atoms. The Fe–Fe bond length is 2.73 Å. There are one shorter (2.28 Å) and one longer (2.35 Å) Fe–P bond lengths. In the second Fe site, Fe is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Fe–P bond distances ranging from 2.28–2.31 Å. In the third Fe site, Fe is bonded in a 4-coordinate geometry to one Fe and four P atoms. The Fe–Fe bond length is 2.49 Å. There are a spread of Fe–P bond distances ranging from 2.29–2.31 Å. In the fourth Fe site, Fe is bonded in a 4-coordinate geometry to one Fe and four P atoms. The Fe–Fe bond length is 2.62 Å. There are a spread of Fe–P bond distances ranging from 2.27–2.31 Å. In the fifth Fe site, Fe is bonded in a 4-coordinate geometry to one Fe and four P atoms. The Fe–Fe bond length is 2.56 Å. There are a spread of Fe–P bond distances ranging from 2.28–2.31 Å. In the sixth Fe site, Fe is bonded in a 4-coordinate geometry to one Mn and three P atoms. There are a spread of Fe–P bond distances ranging from 2.24–2.38 Å. In the seventh Fe site, Fe is bonded in a 4-coordinate geometry to one Mn and three P atoms. There are a spread of Fe–P bond distances ranging from 2.25–2.38 Å. In the eighth Fe site, Fe is bonded in a 4-coordinate geometry to four Mn, six Fe, and three P atoms. There are one shorter (2.68 Å) and one longer (2.69 Å) Fe–Fe bond lengths. There are a spread of Fe–P bond distances ranging from 2.24–2.40 Å. In the ninth Fe site, Fe is bonded in a 3-coordinate geometry to two equivalent Fe and three P atoms. There are a spread of Fe–P bond distances ranging from 2.25–2.41 Å. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to one Mn and eight Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two Mn and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two Mn and seven Fe atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to one Mn and eight Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3FeP4 by Materials Project

Mn3FeP4 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six P+2.25- atoms to form distorted MnP6 octahedra that share corners with four equivalent FeP6 octahedra, corners with eight equivalent MnP6 octahedra, edges with six MnP6 octahedra, and faces with two equivalent FeP6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Mn–P bond distances ranging from 2.23–2.35 Å. In the second Mn2+ site, Mn2+ is bonded to six P+2.25- atoms to form distorted MnP6 octahedra that share corners with twelve MnP6 octahedra, edges with two equivalent MnP6 octahedra, edges with four equivalent FeP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Mn–P bond distances ranging from 2.28–2.38 Å. In the third Mn2+ site, Mn2+ is bonded to six P+2.25- atoms to form distorted MnP6 octahedra that share corners with four equivalent MnP6 octahedra, corners with eight equivalent FeP6 octahedra, edges with six MnP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Mn–P bond distances ranging from 2.28–2.38 Å. Fe3+ is bonded to six P+2.25- atoms to form distorted FeP6 octahedra that share corners with twelve MnP6 octahedra, edges with two equivalent FeP6 octahedra, edges with four equivalent MnP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Fe–P bond distances ranging from 2.24–2.35 Å. There are four inequivalent P+2.25- sites. In the first P+2.25- site, P+2.25- is bonded in a 6-coordinate geometry to five Mn2+ and one Fe3+ atom. In the second P+2.25- site, P+2.25- is bonded in a 6-coordinate geometry to five Mn2+ and one Fe3+ atom. In the third P+2.25- site, P+2.25- is bonded in a 6-coordinate geometry to four Mn2+ and two equivalent Fe3+ atoms. In the fourth P+2.25- site, P+2.25- is bonded in a 6-coordinate geometry to four Mn2+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on MnFeP by Materials Project

FeMnP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn is bonded in a 5-coordinate geometry to five equivalent P atoms. There are a spread of Mn–P bond distances ranging from 2.40–2.50 Å. Fe is bonded to four equivalent P atoms to form a mixture of distorted edge and corner-sharing FeP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.19–2.23 Å. P is bonded in a 9-coordinate geometry to five equivalent Mn and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Mn4Fe2P3 by Materials Project

Mn4Fe2P3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are three shorter (2.46 Å) and two longer (2.47 Å) Mn–P bond lengths. In the second Mn site, Mn is bonded in a 4-coordinate geometry to four Fe and four P atoms. There are two shorter (2.64 Å) and two longer (2.68 Å) Mn–Fe bond lengths. There are a spread of Mn–P bond distances ranging from 2.28–2.32 Å. In the third Mn site, Mn is bonded in a 4-coordinate geometry to four Fe and four P atoms. There are two shorter (2.63 Å) and two longer (2.69 Å) Mn–Fe bond lengths. There are a spread of Mn–P bond distances ranging from 2.28–2.31 Å. In the fourth Mn site, Mn is bonded in a 4-coordinate geometry to four Fe and four P atoms. All Mn–Fe bond lengths are 2.70 Å. There are a spread of Mn–P bond distances ranging from 2.26–2.31 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 11-coordinate geometry to six Mn and five P atoms. There are a spread of Fe–P bond distances ranging from 2.45–2.50 Å. In the second Fe site, Fe is bonded in a 11-coordinate geometry to six Mn and five P atoms. There are a spread of Fe–P bond distances ranging from 2.45–2.50 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to five Mn and four Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to five Mn and four Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to seven Mn and two Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnFeP2 by Materials Project

MnFeP2 is Modderite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Mn2+ is bonded to six P+2.50- atoms to form distorted MnP6 octahedra that share corners with four equivalent MnP6 octahedra, corners with eight equivalent FeP6 octahedra, edges with two equivalent MnP6 octahedra, edges with four equivalent FeP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Mn–P bond distances ranging from 2.27–2.38 Å. Fe3+ is bonded to six P+2.50- atoms to form distorted FeP6 octahedra that share corners with four equivalent FeP6 octahedra, corners with eight equivalent MnP6 octahedra, edges with two equivalent FeP6 octahedra, edges with four equivalent MnP6 octahedra, and faces with two equivalent FeP6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Fe–P bond distances ranging from 2.22–2.34 Å. There are two inequivalent P+2.50- sites. In the first P+2.50- site, P+2.50- is bonded in a 6-coordinate geometry to four equivalent Mn2+ and two equivalent Fe3+ atoms. In the second P+2.50- site, P+2.50- is bonded in a 6-coordinate geometry to two equivalent Mn2+ and four equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnFe3P2 by Materials Project

MnFe3P2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 5-coordinate geometry to six Fe and five P atoms. There are two shorter (2.62 Å) and four longer (2.70 Å) Mn–Fe bond lengths. There are a spread of Mn–P bond distances ranging from 2.44–2.48 Å. In the second Mn site, Mn is bonded in a 5-coordinate geometry to six Fe and five P atoms. There are a spread of Mn–Fe bond distances ranging from 2.61–2.72 Å. There are one shorter (2.45 Å) and four longer (2.46 Å) Mn–P bond lengths. In the third Mn site, Mn is bonded in a 5-coordinate geometry to six Fe and five P atoms. There are a spread of Mn–Fe bond distances ranging from 2.62–2.73 Å. There are three shorter (2.46 Å) and two longer (2.48 Å) Mn–P bond lengths. There are nine inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are one shorter (2.38 Å) and four longer (2.46 Å) Fe–P bond lengths. In the second Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.41–2.47 Å. In the third Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.35–2.46 Å. In the fourth Fe site, Fe is bonded in a 4-coordinate geometry to four Mn and four P atoms. There are three shorter (2.24 Å) and one longer (2.25 Å) Fe–P bond lengths. In the fifth Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent Mn and four P atoms. There are two shorter (2.23 Å) and two longer (2.24 Å) Fe–P bond lengths. In the sixth Fe site, Fe is bonded in a 4-coordinate geometry to four Mn and four P atoms. There are a spread of Fe–P bond distances ranging from 2.24–2.27 Å. In the seventh Fe site, Fe is bonded to two equivalent Mn and four P atoms to form distorted edge-sharing FeMn2P4 tetrahedra. There are one shorter (2.22 Å) and three longer (2.24 Å) Fe–P bond lengths. In the eighth Fe site, Fe is bonded in a 4-coordinate geometry to four Mn and four P atoms. There are a spread of Fe–P bond distances ranging from 2.25–2.31 Å. In the ninth Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent Mn and four P atoms. There are a spread of Fe–P bond distances ranging from 2.23–2.27 Å. There are six inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Mn and five Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Mn and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Mn and five Fe atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Mn and seven Fe atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two Mn and seven Fe atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to one Mn and eight Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnFe2P by Materials Project

Fe2MnP is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to eight equivalent Fe and six equivalent P atoms. All Mn–Fe bond lengths are 2.41 Å. All Mn–P bond lengths are 2.78 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent P atoms. All Fe–P bond lengths are 2.41 Å. P is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight equivalent Fe atoms.

36 MATERIALS SCIENCE↗