DOI: 10.17188/1708683
title: Materials Data on Mn23Si5C4 by Materials Project

description: Mn23Si5C4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted water-like geometry to two equivalent Mn, two Si, and two equivalent C atoms. There are one shorter (2.53 Å) and one longer (2.55 Å) Mn–Mn bond lengths. There are one shorter (2.34 Å) and one longer (2.37 Å) Mn–Si bond lengths. There are one shorter (2.01 Å) and one longer (2.02 Å) Mn–C bond lengths. In the second Mn site, Mn is bonded in a distorted single-bond geometry to two equivalent Mn, three Si, and one C atom. There are one shorter (2.53 Å) and one longer (2.68 Å) Mn–Mn bond lengths. There are a spread of Mn–Si bond distances ranging from 2.48–2.61 Å. The Mn–C bond length is 2.02 Å. In the third Mn site, Mn is bonded in a distorted single-bond geometry to one Mn, three Si, and one C atom. The Mn–Mn bond length is 2.77 Å. There are two shorter (2.56 Å) and one longer (2.62 Å) Mn–Si bond lengths. The Mn–C bond length is 2.12 Å. In the fourth Mn site, Mn is bonded in a 2-coordinate geometry to one Mn, two Si, and two C atoms. The Mn–Mn bond length is 2.63 Å. There are one shorter (2.25 Å) and one longer (2.36 Å) Mn–Si bond lengths. There is one shorter (1.94 Å) and one longer (2.01 Å) Mn–C bond length. In the fifth Mn site, Mn is bonded in a distorted single-bond geometry to three Si and one C atom. There are a spread of Mn–Si bond distances ranging from 2.52–2.59 Å. The Mn–C bond length is 2.18 Å. In the sixth Mn site, Mn is bonded in a single-bond geometry to two equivalent Mn, three Si, and one C atom. There are one shorter (2.56 Å) and one longer (2.68 Å) Mn–Mn bond lengths. There are two shorter (2.59 Å) and one longer (2.60 Å) Mn–Si bond lengths. The Mn–C bond length is 2.02 Å. In the seventh Mn site, Mn is bonded in a 2-coordinate geometry to one Mn, two Si, and two C atoms. The Mn–Mn bond length is 2.62 Å. There are one shorter (2.30 Å) and one longer (2.39 Å) Mn–Si bond lengths. There are one shorter (1.99 Å) and one longer (2.03 Å) Mn–C bond lengths. In the eighth Mn site, Mn is bonded in a 1-coordinate geometry to ten Mn, two Si, and two C atoms. The Mn–Mn bond length is 2.56 Å. There are one shorter (2.54 Å) and one longer (2.59 Å) Mn–Si bond lengths. There are one shorter (2.40 Å) and one longer (2.73 Å) Mn–C bond lengths. In the ninth Mn site, Mn is bonded in a linear geometry to two equivalent Si and two equivalent C atoms. Both Mn–Si bond lengths are 2.76 Å. Both Mn–C bond lengths are 1.96 Å. In the tenth Mn site, Mn is bonded in a 1-coordinate geometry to two Si and one C atom. There are one shorter (2.49 Å) and one longer (2.50 Å) Mn–Si bond lengths. The Mn–C bond length is 2.30 Å. In the eleventh Mn site, Mn is bonded in a 1-coordinate geometry to three Si and one C atom. There are a spread of Mn–Si bond distances ranging from 2.35–2.58 Å. The Mn–C bond length is 2.07 Å. In the twelfth Mn site, Mn is bonded in a 1-coordinate geometry to one Mn, three Si, and one C atom. There are a spread of Mn–Si bond distances ranging from 2.30–2.60 Å. The Mn–C bond length is 2.00 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to eleven Mn atoms. In the second Si site, Si is bonded to twelve Mn atoms to form a mixture of corner and face-sharing SiMn12 cuboctahedra. In the third Si site, Si is bonded to twelve Mn atoms to form a mixture of corner, edge, and face-sharing SiMn12 cuboctahedra. There are two inequivalent C sites. In the first C site, C is bonded in a 8-coordinate geometry to eight Mn atoms. In the second C site, C is bonded in a 7-coordinate geometry to eight Mn atoms.