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DOE OSTI2020

Materials Data on LaMnSi by Materials Project

LaMnSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one LaMnSi sheet oriented in the (0, 0, 1) direction. La2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All La–Si bond lengths are 3.06 Å. 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 8-coordinate geometry to four equivalent La2+ and four equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMnSi2 by Materials Project

LaMnSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La 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 (3.35 Å) La–Mn bond lengths. There are a spread of La–Si bond distances ranging from 3.12–3.23 Å. Mn is bonded to four equivalent La and four equivalent Si atoms to form a mixture of distorted edge and face-sharing MnLa4Si4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.42 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 La, four equivalent Mn, and one Si atom. The Si–Si bond length is 2.54 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three Si atoms. Both Si–Si bond lengths are 2.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(MnSi)2 by Materials Project

LaMn2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All La–Si bond lengths are 3.15 Å. Mn+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing MnSi4 tetrahedra. All Mn–Si bond lengths are 2.38 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent La3+, four equivalent Mn+2.50+, and one Si4- atom. The Si–Si bond length is 2.73 Å.

36 MATERIALS SCIENCE↗