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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zn13Fe by Materials Project

FeZn13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe is bonded to twelve Zn atoms to form FeZn12 cuboctahedra that share corners with two equivalent FeZn12 cuboctahedra and faces with two equivalent ZnZn10Fe2 cuboctahedra. There are a spread of Fe–Zn bond distances ranging from 2.53–2.60 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Fe and ten Zn atoms to form distorted ZnZn10Fe2 cuboctahedra that share corners with two equivalent ZnZn10Fe2 cuboctahedra and faces with two equivalent FeZn12 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.69–2.77 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.77 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to one Fe and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.68–2.92 Å. In the fourth Zn site, Zn is bonded in a 1-coordinate geometry to one Fe and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.86 Å. In the fifth Zn site, Zn is bonded in a 1-coordinate geometry to one Fe and ten Zn atoms. There are one shorter (2.57 Å) and one longer (2.76 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn9Fe4 by Materials Project

Fe4Zn9 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Fe and nine Zn atoms to form a mixture of face and corner-sharing FeZn9Fe3 cuboctahedra. All Fe–Fe bond lengths are 2.45 Å. There are a spread of Fe–Zn bond distances ranging from 2.63–2.68 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to six Fe and six Zn atoms. All Fe–Fe bond lengths are 2.62 Å. There are three shorter (2.57 Å) and three longer (2.62 Å) Fe–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 3-coordinate geometry to three Fe and four equivalent Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–3.07 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to four Fe and nine Zn atoms. The Zn–Zn bond length is 2.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn10Fe3 by Materials Project

Fe3Zn10 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to one Fe and eleven Zn atoms. The Fe–Fe bond length is 2.57 Å. There are a spread of Fe–Zn bond distances ranging from 2.55–2.79 Å. In the second Fe site, Fe is bonded in a distorted q6 geometry to two equivalent Fe and ten Zn atoms. Both Fe–Fe bond lengths are 2.51 Å. There are a spread of Fe–Zn bond distances ranging from 2.57–2.74 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to four Fe and eight Zn atoms. The Fe–Fe bond length is 2.58 Å. There are a spread of Fe–Zn bond distances ranging from 2.60–2.62 Å. There are eight inequivalent Zn sites. In the first Zn site, Zn is bonded in a 1-coordinate geometry to three Fe and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–3.07 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to four Fe and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–3.09 Å. In the third Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Fe and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–3.01 Å. In the fourth Zn site, Zn is bonded in a 3-coordinate geometry to three Fe and six Zn atoms. Both Zn–Zn bond lengths are 2.74 Å. In the fifth Zn site, Zn is bonded in a 3-coordinate geometry to three Fe and seven Zn atoms. All Zn–Zn bond lengths are 2.75 Å. In the sixth Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Fe and nine Zn atoms. There are one shorter (2.63 Å) and two longer (2.73 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded in a 2-coordinate geometry to two Fe and nine Zn atoms. The Zn–Zn bond length is 2.61 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to five Fe and seven Zn atoms. The Zn–Zn bond length is 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn13Fe by Materials Project

FeZn13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe is bonded to twelve Zn atoms to form FeZn12 cuboctahedra that share corners with two equivalent FeZn12 cuboctahedra and faces with two equivalent ZnZn10Fe2 cuboctahedra. There are a spread of Fe–Zn bond distances ranging from 2.62–2.79 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to one Fe and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–3.13 Å. In the second Zn site, Zn is bonded in a 2-coordinate geometry to one Fe and twelve Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.54–3.11 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to one Fe and twelve Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.54–2.83 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to ten Zn atoms. The Zn–Zn bond length is 2.62 Å. In the fifth Zn site, Zn is bonded to two equivalent Fe and ten Zn atoms to form ZnZn10Fe2 cuboctahedra that share corners with two equivalent ZnZn10Fe2 cuboctahedra and faces with two equivalent FeZn12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnFe by Materials Project

ZnFe is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Fe is bonded to four equivalent Fe and eight equivalent Zn atoms to form FeZn8Fe4 cuboctahedra that share corners with twelve equivalent FeZn8Fe4 cuboctahedra, edges with eight equivalent FeZn8Fe4 cuboctahedra, edges with sixteen equivalent ZnZn4Fe8 cuboctahedra, faces with eight equivalent ZnZn4Fe8 cuboctahedra, and faces with ten equivalent FeZn8Fe4 cuboctahedra. All Fe–Fe bond lengths are 2.57 Å. All Fe–Zn bond lengths are 2.66 Å. Zn is bonded to eight equivalent Fe and four equivalent Zn atoms to form ZnZn4Fe8 cuboctahedra that share corners with twelve equivalent ZnZn4Fe8 cuboctahedra, edges with eight equivalent ZnZn4Fe8 cuboctahedra, edges with sixteen equivalent FeZn8Fe4 cuboctahedra, faces with eight equivalent FeZn8Fe4 cuboctahedra, and faces with ten equivalent ZnZn4Fe8 cuboctahedra. All Zn–Zn bond lengths are 2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn9Fe4 by Materials Project

Fe4Zn9 is gamma-brass-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to three Fe and ten Zn atoms. There are a spread of Fe–Fe bond distances ranging from 2.53–2.68 Å. There are a spread of Fe–Zn bond distances ranging from 2.59–2.91 Å. In the second Fe site, Fe is bonded in a 11-coordinate geometry to two Fe and eleven Zn atoms. There are one shorter (2.51 Å) and one longer (2.53 Å) Fe–Fe bond lengths. There are a spread of Fe–Zn bond distances ranging from 2.64–2.96 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to three Fe and ten Zn atoms. Both Fe–Fe bond lengths are 2.56 Å. There are a spread of Fe–Zn bond distances ranging from 2.57–2.88 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to six Fe and six Zn atoms. There are one shorter (2.65 Å) and two longer (2.68 Å) Fe–Fe bond lengths. There are five shorter (2.62 Å) and one longer (2.67 Å) Fe–Zn bond lengths. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to five Fe and seven Zn atoms. There are one shorter (2.60 Å) and one longer (2.64 Å) Fe–Fe bond lengths. There are a spread of Fe–Zn bond distances ranging from 2.57–2.75 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to four Fe and eight Zn atoms. There are a spread of Fe–Zn bond distances ranging from 2.54–2.85 Å. There are eleven inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to four Fe and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.69 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to five Fe and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.65 Å. In the third Zn site, Zn is bonded in a 11-coordinate geometry to three Fe and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.88 Å. In the fourth Zn site, Zn is bonded in a 11-coordinate geometry to four Fe and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.98 Å. In the fifth Zn site, Zn is bonded in a 11-coordinate geometry to four Fe and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.55–2.88 Å. In the sixth Zn site, Zn is bonded in a 11-coordinate geometry to three Fe and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.87 Å. In the seventh Zn site, Zn is bonded in a 1-coordinate geometry to three Fe and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.89 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to four Fe and eight Zn atoms. Both Zn–Zn bond lengths are 2.75 Å. In the ninth Zn site, Zn is bonded in a 12-coordinate geometry to five Fe and seven Zn atoms. The Zn–Zn bond length is 2.76 Å. In the tenth Zn site, Zn is bonded in a 12-coordinate geometry to six Fe and six Zn atoms. In the eleventh Zn site, Zn is bonded in a 5-coordinate geometry to three Fe and ten Zn atoms.

36 MATERIALS SCIENCE↗