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DOE OSTI2020

Materials Data on HoMnSi by Materials Project

HoMnSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 5-coordinate geometry to six equivalent Mn and five equivalent Si atoms. There are a spread of Ho–Mn bond distances ranging from 2.96–3.32 Å. There are two shorter (2.91 Å) and three longer (2.96 Å) Ho–Si bond lengths. Mn is bonded in a 4-coordinate geometry to six equivalent Ho and four equivalent Si atoms. There are three shorter (2.47 Å) and one longer (2.71 Å) Mn–Si bond lengths. Si is bonded in a 9-coordinate geometry to five equivalent Ho and four equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Mn3Si5 by Materials Project

Ho2Mn3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Ho3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Ho–Si bond distances ranging from 2.78–3.12 Å. There are two inequivalent Mn2+ sites. In the first 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 (2.61 Å) Mn–Si bond lengths. In the second 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 2.36–2.41 Å. 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 Ho3+, 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 10-coordinate geometry to four equivalent Ho3+ and four equivalent Mn2+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Ho3+, three Mn2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(MnSi)2 by Materials Project

HoMn2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ho–Si bond lengths are 3.01 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 Ho3+, four equivalent Mn+2.50+, and one Si4- atom. The Si–Si bond length is 2.47 Å.

36 MATERIALS SCIENCE↗