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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Fe(NiAs)2 by Materials Project

Fe(NiAs)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five As3- atoms to form distorted FeAs5 trigonal bipyramids that share corners with four equivalent FeAs5 square pyramids, corners with six NiAs4 tetrahedra, edges with two equivalent FeAs5 square pyramids, and edges with six NiAs4 tetrahedra. There are one shorter (2.42 Å) and four longer (2.53 Å) Fe–As bond lengths. In the second Fe2+ site, Fe2+ is bonded to five As3- atoms to form distorted FeAs5 square pyramids that share corners with five equivalent FeAs5 square pyramids, corners with six NiAs4 tetrahedra, corners with two equivalent FeAs5 trigonal bipyramids, edges with six NiAs4 tetrahedra, and an edgeedge with one FeAs5 trigonal bipyramid. There are a spread of Fe–As bond distances ranging from 2.48–2.55 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent FeAs5 square pyramids, corners with ten NiAs4 tetrahedra, a cornercorner with one FeAs5 trigonal bipyramid, edges with two equivalent FeAs5 square pyramids, edges with two equivalent NiAs4 tetrahedra, and an edgeedge with one FeAs5 trigonal bipyramid. There are a spread of Ni–As bond distances ranging from 2.28–2.33 Å. In the second Ni2+ site, Ni2+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent FeAs5 square pyramids, corners with ten NiAs4 tetrahedra, a cornercorner with one FeAs5 trigonal bipyramid, edges with two equivalent FeAs5 square pyramids, edges with two NiAs4 tetrahedra, and an edgeedge with one FeAs5 trigonal bipyramid. There are a spread of Ni–As bond distances ranging from 2.29–2.33 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to two equivalent Fe2+ and six Ni2+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to one Fe2+ and six Ni2+ atoms. In the third As3- site, As3- is bonded in a distorted hexagonal planar geometry to three Fe2+ and three Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeNiAs by Materials Project

FeNiAs crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five As3- atoms to form distorted FeAs5 trigonal bipyramids that share corners with ten equivalent FeAs5 square pyramids, corners with six NiAs4 tetrahedra, edges with four equivalent FeAs5 square pyramids, edges with six NiAs4 tetrahedra, and edges with two equivalent FeAs5 trigonal bipyramids. There are one shorter (2.41 Å) and four longer (2.51 Å) Fe–As bond lengths. In the second Fe2+ site, Fe2+ is bonded to five As3- atoms to form distorted FeAs5 square pyramids that share corners with five equivalent FeAs5 square pyramids, corners with six NiAs4 tetrahedra, corners with five equivalent FeAs5 trigonal bipyramids, edges with four equivalent FeAs5 square pyramids, edges with six NiAs4 tetrahedra, and edges with two equivalent FeAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.46–2.59 Å. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four equivalent FeAs5 square pyramids, corners with ten NiAs4 tetrahedra, corners with two equivalent FeAs5 trigonal bipyramids, edges with four equivalent FeAs5 square pyramids, edges with two equivalent NiAs4 tetrahedra, and edges with two equivalent FeAs5 trigonal bipyramids. There are two shorter (2.28 Å) and two longer (2.36 Å) Ni–As bond lengths. In the second Ni1+ site, Ni1+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four equivalent FeAs5 square pyramids, corners with ten NiAs4 tetrahedra, corners with two equivalent FeAs5 trigonal bipyramids, edges with four equivalent FeAs5 square pyramids, edges with two NiAs4 tetrahedra, and edges with two equivalent FeAs5 trigonal bipyramids. There are two shorter (2.29 Å) and two longer (2.35 Å) Ni–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to six Fe2+ and three Ni1+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to three Fe2+ and six Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3NiAs8 by Materials Project

Fe3NiAs8 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six As+1.38- atoms to form FeAs6 octahedra that share corners with four equivalent FeAs6 octahedra, corners with four equivalent NiAs6 octahedra, and edges with two equivalent FeAs6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Fe–As bond distances ranging from 2.32–2.39 Å. In the second Fe3+ site, Fe3+ is bonded to six As+1.38- atoms to form a mixture of corner and edge-sharing FeAs6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are two shorter (2.37 Å) and four longer (2.39 Å) Fe–As bond lengths. Ni2+ is bonded to six As+1.38- atoms to form NiAs6 octahedra that share corners with eight equivalent FeAs6 octahedra and edges with two equivalent NiAs6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. All Ni–As bond lengths are 2.41 Å. There are four inequivalent As+1.38- sites. In the first As+1.38- site, As+1.38- is bonded in a 4-coordinate geometry to three Fe3+ atoms. In the second As+1.38- site, As+1.38- is bonded in a 4-coordinate geometry to one Fe3+ and two equivalent Ni2+ atoms. In the third As+1.38- site, As+1.38- is bonded in a 4-coordinate geometry to three Fe3+ atoms. In the fourth As+1.38- site, As+1.38- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3NiAs4 by Materials Project

Fe3NiAs4 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six As3- atoms to form distorted FeAs6 octahedra that share corners with four equivalent NiAs6 octahedra, corners with eight equivalent FeAs6 octahedra, edges with six FeAs6 octahedra, and faces with two equivalent NiAs6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Fe–As bond distances ranging from 2.32–2.52 Å. In the second Fe3+ site, Fe3+ is bonded to six As3- atoms to form FeAs6 octahedra that share corners with twelve FeAs6 octahedra, edges with two equivalent FeAs6 octahedra, edges with four equivalent NiAs6 octahedra, and faces with two equivalent FeAs6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Fe–As bond distances ranging from 2.36–2.45 Å. In the third Fe3+ site, Fe3+ is bonded to six As3- atoms to form distorted FeAs6 octahedra that share corners with four equivalent FeAs6 octahedra, corners with eight equivalent NiAs6 octahedra, edges with six FeAs6 octahedra, and faces with two equivalent FeAs6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Fe–As bond distances ranging from 2.27–2.46 Å. Ni3+ is bonded to six As3- atoms to form distorted NiAs6 octahedra that share corners with twelve FeAs6 octahedra, edges with two equivalent NiAs6 octahedra, edges with four equivalent FeAs6 octahedra, and faces with two equivalent FeAs6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Ni–As bond distances ranging from 2.34–2.55 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to five Fe3+ and one Ni3+ atom. In the second As3- site, As3- is bonded in a 6-coordinate geometry to five Fe3+ and one Ni3+ atom. In the third As3- site, As3- is bonded in a 6-coordinate geometry to four Fe3+ and two equivalent Ni3+ atoms. In the fourth As3- site, As3- is bonded in a 6-coordinate geometry to four Fe3+ and two equivalent Ni3+ atoms.

36 MATERIALS SCIENCE↗