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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZrMn2 by Materials Project

ZrMn2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr and twelve Mn atoms. There are three shorter (3.04 Å) and one longer (3.07 Å) Zr–Zr bond lengths. There are nine shorter (2.90 Å) and three longer (2.95 Å) Zr–Mn bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent Zr and six equivalent Mn atoms to form a mixture of corner, edge, and face-sharing MnZr6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.52 Å. In the second Mn site, Mn is bonded to six equivalent Zr and six Mn atoms to form a mixture of corner, edge, and face-sharing MnZr6Mn6 cuboctahedra. There are two shorter (2.42 Å) and two longer (2.51 Å) Mn–Mn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrMn2 by Materials Project

ZrMn2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are three shorter (3.04 Å) and one longer (3.05 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are three shorter (3.04 Å) and one longer (3.05 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. All Zr–Zr bond lengths are 3.04 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. All Zr–Zr bond lengths are 3.04 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. The Zr–Zr bond length is 3.06 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.94 Å. In the sixth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. The Zr–Zr bond length is 3.06 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.94 Å. In the seventh Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are a spread of Zr–Mn bond distances ranging from 2.90–2.94 Å. In the eighth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are a spread of Zr–Mn bond distances ranging from 2.90–2.94 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Zr and six Mn atoms to form a mixture of edge, face, and corner-sharing MnZr6Mn6 cuboctahedra. There are three shorter (2.50 Å) and three longer (2.51 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to six Zr and six Mn atoms to form a mixture of edge, face, and corner-sharing MnZr6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.47 Å. In the third Mn site, Mn is bonded to six Zr and six Mn atoms to form a mixture of edge, face, and corner-sharing MnZr6Mn6 cuboctahedra. There are two shorter (2.43 Å) and two longer (2.51 Å) Mn–Mn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrMn2 by Materials Project

ZrMn2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr and twelve equivalent Mn atoms. All Zr–Zr bond lengths are 3.05 Å. All Zr–Mn bond lengths are 2.92 Å. Mn is bonded to six equivalent Zr and six equivalent Mn atoms to form a mixture of face, edge, and corner-sharing MnZr6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Mn by Materials Project

MnZr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to eight Zr and four equivalent Mn atoms to form ZrZr8Mn4 cuboctahedra that share corners with twelve equivalent ZrZr8Mn4 cuboctahedra, edges with eight equivalent MnZr12 cuboctahedra, edges with sixteen ZrZr8Mn4 cuboctahedra, faces with four equivalent MnZr12 cuboctahedra, and faces with fourteen ZrZr8Mn4 cuboctahedra. There are four shorter (3.05 Å) and four longer (3.12 Å) Zr–Zr bond lengths. All Zr–Mn bond lengths are 3.12 Å. In the second Zr site, Zr is bonded to eight equivalent Zr and four equivalent Mn atoms to form distorted ZrZr8Mn4 cuboctahedra that share corners with four equivalent ZrZr8Mn4 cuboctahedra, corners with eight equivalent MnZr12 cuboctahedra, edges with twenty-four ZrZr8Mn4 cuboctahedra, faces with six equivalent MnZr12 cuboctahedra, and faces with twelve ZrZr8Mn4 cuboctahedra. All Zr–Mn bond lengths are 3.05 Å. Mn is bonded to twelve Zr atoms to form MnZr12 cuboctahedra that share corners with four equivalent MnZr12 cuboctahedra, corners with eight equivalent ZrZr8Mn4 cuboctahedra, edges with eight equivalent MnZr12 cuboctahedra, edges with sixteen equivalent ZrZr8Mn4 cuboctahedra, faces with four equivalent MnZr12 cuboctahedra, and faces with fourteen ZrZr8Mn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Mn by Materials Project

MnZr3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr is bonded to eight equivalent Zr and four equivalent Mn atoms to form ZrZr8Mn4 cuboctahedra that share corners with twelve equivalent ZrZr8Mn4 cuboctahedra, edges with eight equivalent MnZr12 cuboctahedra, edges with sixteen equivalent ZrZr8Mn4 cuboctahedra, faces with four equivalent MnZr12 cuboctahedra, and faces with fourteen equivalent ZrZr8Mn4 cuboctahedra. All Zr–Zr bond lengths are 3.09 Å. All Zr–Mn bond lengths are 3.09 Å. Mn is bonded to twelve equivalent Zr atoms to form MnZr12 cuboctahedra that share corners with twelve equivalent MnZr12 cuboctahedra, edges with twenty-four equivalent ZrZr8Mn4 cuboctahedra, faces with six equivalent MnZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Mn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrMn3 by Materials Project

ZrMn3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to one Zr and fifteen Mn atoms. The Zr–Zr bond length is 3.05 Å. There are a spread of Zr–Mn bond distances ranging from 2.73–2.98 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. All Zr–Zr bond lengths are 3.02 Å. There are a spread of Zr–Mn bond distances ranging from 2.87–2.92 Å. In the third Zr site, Zr is bonded in a 10-coordinate geometry to three equivalent Zr and thirteen Mn atoms. There are a spread of Zr–Mn bond distances ranging from 2.85–2.97 Å. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Zr and nine Mn atoms to form distorted MnZr3Mn9 cuboctahedra that share corners with twelve MnZr4Mn8 cuboctahedra, edges with six equivalent MnZr3Mn9 cuboctahedra, and faces with twenty MnZr6Mn6 cuboctahedra. There are six shorter (2.42 Å) and three longer (2.87 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to six Zr and six Mn atoms to form MnZr6Mn6 cuboctahedra that share corners with twelve MnZr4Mn8 cuboctahedra, edges with six equivalent MnZr6Mn6 cuboctahedra, and faces with twenty MnZr3Mn9 cuboctahedra. There are three shorter (2.49 Å) and three longer (2.54 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to four Zr and eight Mn atoms to form MnZr4Mn8 cuboctahedra that share corners with eighteen MnZr3Mn9 cuboctahedra, edges with six MnZr5Mn7 cuboctahedra, and faces with eighteen MnZr3Mn9 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.38–2.80 Å. In the fourth Mn site, Mn is bonded to five Zr and seven Mn atoms to form distorted MnZr5Mn7 cuboctahedra that share corners with eighteen MnZr3Mn9 cuboctahedra, edges with six MnZr5Mn7 cuboctahedra, and faces with eighteen MnZr3Mn9 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.36–2.85 Å. In the fifth Mn site, Mn is bonded in a 4-coordinate geometry to four Zr and twelve Mn atoms.

36 MATERIALS SCIENCE↗