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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YMnSi by Materials Project

YMnSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Y is bonded in a 4-coordinate geometry to four equivalent Mn and five equivalent Si atoms. All Y–Mn bond lengths are 3.08 Å. There are four shorter (2.92 Å) and one longer (3.38 Å) Y–Si bond lengths. Mn is bonded to four equivalent Y and four equivalent Si atoms to form a mixture of distorted face and edge-sharing MnY4Si4 tetrahedra. All Mn–Si bond lengths are 2.43 Å. Si is bonded in a 9-coordinate geometry to five equivalent Y and four equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(MnSi)2 by Materials Project

YMn2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Y–Si bond lengths are 3.02 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 2.36 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Y3+, four equivalent Mn+2.50+, and one Si4- atom. The Si–Si bond length is 2.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Mn3Si5 by Materials Project

Y2Mn3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Y3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Y–Si bond distances ranging from 2.79–3.11 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Si+2.40- atoms to form a mixture of distorted face, edge, and corner-sharing MnSi6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Mn–Si bond distances ranging from 2.36–2.42 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are four shorter (2.39 Å) and two longer (2.62 Å) Mn–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to three equivalent Y3+, four Mn2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.50 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Y3+, three Mn2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.72 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Y3+ and four equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗