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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mn3(Ni10P3)2 by Materials Project

Mn3Ni20P6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. All Mn–Ni bond lengths are 2.46 Å. In the second Mn site, Mn is bonded to twelve equivalent Ni and six equivalent P atoms to form distorted MnNi12P6 cuboctahedra that share corners with twenty-four equivalent NiMnP3 tetrahedra. All Mn–Ni bond lengths are 2.70 Å. All Mn–P bond lengths are 2.90 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to one Mn and three equivalent P atoms to form NiMnP3 tetrahedra that share corners with three equivalent MnNi12P6 cuboctahedra, corners with six equivalent NiMnP3 tetrahedra, and edges with three equivalent NiMnP3 tetrahedra. All Ni–P bond lengths are 2.26 Å. In the second Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Mn and two equivalent P atoms. Both Ni–P bond lengths are 2.15 Å. P is bonded in a 8-coordinate geometry to one Mn and eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6Ni16P7 by Materials Project

Mn6Ni16P7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a 4-coordinate geometry to eight Ni and four equivalent P atoms. There are four shorter (2.57 Å) and four longer (2.78 Å) Mn–Ni bond lengths. All Mn–P bond lengths are 2.82 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Mn, three equivalent Ni, and three equivalent P atoms. All Ni–Ni bond lengths are 2.51 Å. All Ni–P bond lengths are 2.24 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent Mn, six Ni, and four P atoms. All Ni–Ni bond lengths are 2.56 Å. There are one shorter (2.22 Å) and three longer (2.43 Å) Ni–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded to four equivalent Mn and eight Ni atoms to form a mixture of distorted face and corner-sharing PMn4Ni8 cuboctahedra. In the second P site, P is bonded in a body-centered cubic geometry to eight equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnNiP by Materials Project

MnNiP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mn2+ is bonded to five P3- atoms to form distorted MnP5 trigonal bipyramids that share corners with six equivalent NiP4 tetrahedra, corners with ten equivalent MnP5 trigonal bipyramids, edges with six equivalent NiP4 tetrahedra, and edges with six equivalent MnP5 trigonal bipyramids. There are one shorter (2.34 Å) and four longer (2.49 Å) Mn–P bond lengths. Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with ten equivalent NiP4 tetrahedra, corners with six equivalent MnP5 trigonal bipyramids, edges with two equivalent NiP4 tetrahedra, and edges with six equivalent MnP5 trigonal bipyramids. There are two shorter (2.21 Å) and two longer (2.30 Å) Ni–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to three equivalent Mn2+ and six equivalent Ni1+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to six equivalent Mn2+ and three equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3NiP2 by Materials Project

Mn3NiP2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Ni and four P atoms to form a mixture of distorted edge and corner-sharing MnNi2P4 tetrahedra. Both Mn–Ni bond lengths are 2.57 Å. There are a spread of Mn–P bond distances ranging from 2.21–2.25 Å. In the second Mn site, Mn is bonded in a 5-coordinate geometry to two equivalent Ni and five P atoms. There are one shorter (2.75 Å) and one longer (2.84 Å) Mn–Ni bond lengths. There are a spread of Mn–P bond distances ranging from 2.38–2.52 Å. In the third Mn site, Mn is bonded in a 9-coordinate geometry to four equivalent Ni and five P atoms. There are two shorter (2.65 Å) and two longer (2.71 Å) Mn–Ni bond lengths. There are a spread of Mn–P bond distances ranging from 2.47–2.54 Å. Ni is bonded in a 12-coordinate geometry to eight Mn and four P atoms. There are a spread of Ni–P bond distances ranging from 2.21–2.29 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to seven Mn and two equivalent Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to seven Mn and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnNiP by Materials Project

MnNiP is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn2+ is bonded in a 10-coordinate geometry to four equivalent Ni1+ and six equivalent P3- atoms. All Mn–Ni bond lengths are 2.30 Å. All Mn–P bond lengths are 2.66 Å. Ni1+ is bonded in a body-centered cubic geometry to four equivalent Mn2+ and four equivalent P3- atoms. All Ni–P bond lengths are 2.30 Å. P3- is bonded in a 10-coordinate geometry to six equivalent Mn2+ and four equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnNiP2 by Materials Project

MnNiP2 is Modderite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Mn2+ is bonded to six P2- atoms to form distorted MnP6 octahedra that share corners with four equivalent MnP6 octahedra, corners with eight equivalent NiP6 octahedra, edges with two equivalent MnP6 octahedra, edges with four equivalent NiP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Mn–P bond distances ranging from 2.21–2.34 Å. Ni2+ is bonded to six P2- atoms to form distorted NiP6 octahedra that share corners with four equivalent NiP6 octahedra, corners with eight equivalent MnP6 octahedra, edges with two equivalent NiP6 octahedra, edges with four equivalent MnP6 octahedra, and faces with two equivalent NiP6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Ni–P bond distances ranging from 2.27–2.42 Å. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded in a 6-coordinate geometry to two equivalent Mn2+ and four equivalent Ni2+ atoms. In the second P2- site, P2- is bonded in a 6-coordinate geometry to four equivalent Mn2+ and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗