Materials Data on Mn5Si2 by Materials Project

Abstract

Mn5Si2 is beta Plutonium-derived structured and crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are six inequivalent Mn sites. In the first Mn site, Mn is bonded in a 5-coordinate geometry to one Mn and five Si atoms. The Mn–Mn bond length is 2.64 Å. There are a spread of Mn–Si bond distances ranging from 2.43–2.64 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Mn and two equivalent Si atoms. There are one shorter (2.30 Å) and one longer (2.45 Å) Mn–Mn bond lengths. There are one shorter (2.30 Å) and one longer (2.37 Å) Mn–Si bond lengths. In the third Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Mn and four Si atoms. There are one shorter (2.65 Å) and two longer (2.66 Å) Mn–Mn bond lengths. There are a spread of Mn–Si bond distances ranging from 2.54–2.65 Å. In the fourth Mn site, Mn is bonded in a 2-coordinate geometry to two equivalent Mn and two equivalent Si atoms. Both Mn–Mn bond lengths are 2.42 Å. Both Mn–Si bond lengths are 2.34 Å. In the fifth Mn site, Mn is bonded in a 12-coordinate geometry to four equivalent Mn and two equivalent Si atoms. There are two shorter (2.54 Å) and two longer (2.62 Å) Mn–Mn bond lengths. Both Mn–Si bond lengths are 2.49 Å. In the sixth Mn site, Mn is bonded in a 12-coordinate geometry to ten Mn and two Si atoms. The Mn–Mn bond length is 2.24 Å. There are one shorter (2.30 Å) and one longer (2.35 Å) Mn–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to seven Mn atoms. In the second Si site, Si is bonded in a 8-coordinate geometry to eight Mn atoms.