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DOE OSTI2020

Materials Data on NdMnSi by Materials Project

NdMnSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd2+ is bonded in a 4-coordinate geometry to five equivalent Si4- atoms. There are four shorter (3.01 Å) and one longer (3.69 Å) Nd–Si bond lengths. Mn2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing MnSi4 tetrahedra. All Mn–Si bond lengths are 2.42 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Nd2+ and four equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(MnSi)2 by Materials Project

NdMn2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Nd–Si bond lengths are 3.10 Å. Mn+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing MnSi4 tetrahedra. All Mn–Si bond lengths are 2.38 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Nd3+, four equivalent Mn+2.50+, and one Si4- atom. The Si–Si bond length is 2.62 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdMnSi2 by Materials Project

NdMnSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to four equivalent Mn and ten Si atoms. There are two shorter (3.29 Å) and two longer (3.32 Å) Nd–Mn bond lengths. There are a spread of Nd–Si bond distances ranging from 3.07–3.17 Å. Mn is bonded to four equivalent Nd and four equivalent Si atoms to form a mixture of distorted edge and face-sharing MnNd4Si4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.40 Å) Mn–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 Mn, and one Si atom. The Si–Si bond length is 2.49 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 2.37 Å.

36 MATERIALS SCIENCE↗