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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ErMnSi by Materials Project

ErMnSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to six equivalent Mn and five equivalent Si atoms. There are a spread of Er–Mn bond distances ranging from 2.96–3.29 Å. There are a spread of Er–Si bond distances ranging from 2.90–2.95 Å. Mn is bonded in a 4-coordinate geometry to six equivalent Er and four equivalent Si atoms. There are a spread of Mn–Si bond distances ranging from 2.46–2.69 Å. Si is bonded in a 9-coordinate geometry to five equivalent Er and four equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(MnSi)2 by Materials Project

ErMn2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Er–Si bond lengths are 3.00 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 2.36 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Er3+, four equivalent Mn+2.50+, and one Si4- atom. The Si–Si bond length is 2.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Mn3Si5 by Materials Project

Er2Mn3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Er3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Er–Si bond distances ranging from 2.77–3.09 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 corner, edge, and face-sharing MnSi6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mn–Si bond distances ranging from 2.36–2.40 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are four shorter (2.38 Å) and two longer (2.63 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 10-coordinate geometry to four equivalent Er3+ and four equivalent Mn2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Er3+, three Mn2+, and four Si+2.40- atoms. There are two shorter (2.50 Å) and two longer (2.70 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to three equivalent Er3+, four Mn2+, and two equivalent Si+2.40- atoms.

36 MATERIALS SCIENCE↗