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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NdFeSi by Materials Project

NdFeSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd2+ is bonded in a 9-coordinate geometry to four equivalent Fe2+ and five equivalent Si4- atoms. All Nd–Fe bond lengths are 2.99 Å. There are four shorter (3.06 Å) and one longer (3.67 Å) Nd–Si bond lengths. Fe2+ is bonded in a 8-coordinate geometry to four equivalent Nd2+ and four equivalent Si4- atoms. All Fe–Si bond lengths are 2.33 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Nd2+ and four equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(FeSi)2 by Materials Project

NdFe2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Nd–Si bond lengths are 3.16 Å. Fe+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing FeSi4 tetrahedra. All Fe–Si bond lengths are 2.28 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Nd3+, four equivalent Fe+2.50+, and one Si4- atom. The Si–Si bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdFeSi2 by Materials Project

NdFeSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 4-coordinate geometry to four equivalent Fe and ten Si atoms. There are two shorter (3.15 Å) and two longer (3.16 Å) Nd–Fe bond lengths. There are a spread of Nd–Si bond distances ranging from 3.10–3.20 Å. Fe is bonded in a 4-coordinate geometry to four equivalent Nd and four equivalent Si atoms. There are two shorter (2.26 Å) and two longer (2.30 Å) Fe–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Nd, four equivalent Fe, and one Si atom. The Si–Si bond length is 2.55 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd and three Si atoms. Both Si–Si bond lengths are 2.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd6Fe13Si by Materials Project

Nd6Fe13Si is Hexagonal Laves-derived structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to four Fe and two equivalent Si atoms. There are a spread of Nd–Fe bond distances ranging from 2.97–3.30 Å. Both Nd–Si bond lengths are 3.30 Å. In the second Nd site, Nd is bonded in a 1-coordinate geometry to twelve Fe and one Si atom. There are a spread of Nd–Fe bond distances ranging from 3.06–3.25 Å. The Nd–Si bond length is 3.24 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form a mixture of face and corner-sharing FeNd2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.65 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three Nd and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.76 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of face and corner-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.54 Å. In the fourth Fe site, Fe is bonded to five Nd and seven Fe atoms to form a mixture of distorted face and corner-sharing FeNd5Fe7 cuboctahedra. The Fe–Fe bond length is 2.57 Å. Si is bonded in a distorted q6 geometry to ten Nd atoms.

36 MATERIALS SCIENCE↗