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DOE OSTI2020

Materials Data on Ce(MnSi)2 by Materials Project

CeMn2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Ce–Si bond lengths are 3.06 Å. Mn2+ 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 Ce4+, four equivalent Mn2+, and one Si4- atom. The Si–Si bond length is 2.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMnSi by Materials Project

CeMnSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce is bonded in a 9-coordinate geometry to four equivalent Mn and five equivalent Si atoms. All Ce–Mn bond lengths are 2.90 Å. There are four shorter (3.02 Å) and one longer (3.33 Å) Ce–Si bond lengths. Mn is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Si atoms. All Mn–Si bond lengths are 2.39 Å. Si is bonded in a 9-coordinate geometry to five equivalent Ce and four equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMnSi2 by Materials Project

CeMnSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce4+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Ce–Si bond distances ranging from 3.07–3.13 Å. Mn4+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing MnSi4 tetrahedra. There are two shorter (2.36 Å) and two longer (2.37 Å) Mn–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ce4+, four equivalent Mn4+, and one Si4- atom. The Si–Si bond length is 2.43 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Ce4+ and three Si4- atoms. Both Si–Si bond lengths are 2.34 Å.

36 MATERIALS SCIENCE↗