Materials Data on Pr2Mn12Co5 by Materials Project

Abstract

Pr2Mn12Co5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to eighteen Mn atoms. There are a spread of Pr–Mn bond distances ranging from 3.12–3.45 Å. In the second Pr site, Pr is bonded in a 2-coordinate geometry to twelve Mn and eight Co atoms. There are a spread of Pr–Mn bond distances ranging from 2.97–3.24 Å. There are two shorter (2.84 Å) and six longer (3.21 Å) Pr–Co bond lengths. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to two Pr, six Mn, and four Co atoms. There are a spread of Mn–Mn bond distances ranging from 2.28–2.64 Å. There are two shorter (2.39 Å) and two longer (2.63 Å) Mn–Co bond lengths. In the second Mn site, Mn is bonded in a 12-coordinate geometry to two Pr, six Mn, and four Co atoms. There are a spread of Mn–Mn bond distances ranging from 2.28–2.64 Å. There are two shorter (2.39 Å) and two longer (2.63 Å) Mn–Co bond lengths. In the third Mn site, Mn is bonded in a 12-coordinate geometry to two Pr, six Mn, and four Co atoms. There are two shorter (2.57 Å) and two longer (2.65 Å) Mn–Mn bond lengths. There are two shorter (2.39 Å) and two longer (2.63 Å) Mn–Co bond lengths. In the fourth Mn site, Mn is bonded in a 12-coordinate geometry to three Pr, six Mn, and three Co atoms. There are one shorter (2.65 Å) and one longer (2.66 Å) Mn–Mn bond lengths. There are two shorter (2.48 Å) and one longer (2.66 Å) Mn–Co bond lengths. In the fifth Mn site, Mn is bonded in a 12-coordinate geometry to three Pr, six Mn, and three Co atoms. There are two shorter (2.48 Å) and one longer (2.65 Å) Mn–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 11-coordinate geometry to one Pr, nine Mn, and four Co atoms. There are one shorter (2.34 Å) and three longer (2.64 Å) Co–Co bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Pr, eight Mn, and two equivalent Co atoms. In the third Co site, Co is bonded in a 12-coordinate geometry to two equivalent Pr, eight Mn, and two equivalent Co atoms.