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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Materials Data on YFe11MoN by Materials Project

YFe11MoN crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Y is bonded in a linear geometry to one Mo, ten Fe, and two equivalent N atoms. The Y–Mo bond length is 3.14 Å. There are a spread of Y–Fe bond distances ranging from 3.09–3.30 Å. Both Y–N bond lengths are 2.39 Å. Mo is bonded in a 1-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Mo–Fe bond distances ranging from 2.38–2.93 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. There are four shorter (2.45 Å) and two longer (2.64 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Mo, six Fe, and one N atom. There are four shorter (2.48 Å) and two longer (2.66 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.91 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one Mo, six Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.67 Å. The Fe–N bond length is 1.91 Å. In the fourth Fe site, Fe is bonded to two equivalent Y, one Mo, and nine Fe atoms to form distorted FeY2Fe9Mo cuboctahedra that share corners with ten equivalent FeY2Fe9Mo cuboctahedra, corners with two equivalent NY2Fe4 octahedra, edges with four equivalent FeY2Fe9Mo cuboctahedra, faces with six equivalent FeY2Fe9Mo cuboctahedra, and faces with two equivalent NY2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Fe–Fe bond distances ranging from 2.39–2.64 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to one Mo and eight Fe atoms. All Fe–Fe bond lengths are 2.93 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Y, two equivalent Mo, and eleven Fe atoms. The Fe–Fe bond length is 2.40 Å. N is bonded to two equivalent Y and four Fe atoms to form NY2Fe4 octahedra that share corners with eight equivalent FeY2Fe9Mo cuboctahedra, corners with two equivalent NY2Fe4 octahedra, and faces with eight equivalent FeY2Fe9Mo cuboctahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on YFe10Mo2N by Materials Project

YMo2Fe10N crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y is bonded in a distorted linear geometry to two equivalent Mo, ten Fe, and two equivalent N atoms. Both Y–Mo bond lengths are 2.99 Å. There are two shorter (3.08 Å) and eight longer (3.20 Å) Y–Fe bond lengths. Both Y–N bond lengths are 2.36 Å. Mo is bonded in a 10-coordinate geometry to one Y, one Mo, and twelve Fe atoms. The Mo–Mo bond length is 2.44 Å. There are a spread of Mo–Fe bond distances ranging from 2.58–2.89 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to two equivalent Mo, six Fe, and one N atom. There are four shorter (2.43 Å) and two longer (2.67 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.82 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Mo, six Fe, and one N atom. There are four shorter (2.43 Å) and two longer (2.62 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.85 Å. In the third Fe site, Fe is bonded to two equivalent Y, two equivalent Mo, and eight Fe atoms to form distorted FeY2Fe8Mo2 cuboctahedra that share corners with ten equivalent FeY2Fe8Mo2 cuboctahedra, corners with two equivalent NY2Fe4 octahedra, edges with four equivalent FeY2Fe8Mo2 cuboctahedra, faces with six equivalent FeY2Fe8Mo2 cuboctahedra, and faces with two equivalent NY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 68°. There are two shorter (2.36 Å) and two longer (2.60 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 1-coordinate geometry to one Y, four equivalent Mo, and nine Fe atoms. The Fe–Fe bond length is 2.29 Å. N is bonded to two equivalent Y and four Fe atoms to form NY2Fe4 octahedra that share corners with eight equivalent FeY2Fe8Mo2 cuboctahedra, corners with two equivalent NY2Fe4 octahedra, and faces with eight equivalent FeY2Fe8Mo2 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗