DOI: 10.17188/1665002
title: Materials Data on Mn3In by Materials Project

description: InMn3 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are fourteen inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted q6 geometry to nine Mn and three equivalent In atoms. There are a spread of Mn–Mn bond distances ranging from 2.46–2.63 Å. All Mn–In bond lengths are 2.81 Å. In the second Mn site, Mn is bonded to eight Mn and four In atoms to form distorted MnMn8In4 cuboctahedra that share corners with four equivalent MnMn9In3 cuboctahedra and faces with six MnMn8In4 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.50–2.74 Å. There are a spread of Mn–In bond distances ranging from 2.72–2.78 Å. In the third Mn site, Mn is bonded in a 2-coordinate geometry to nine Mn and four In atoms. There are a spread of Mn–Mn bond distances ranging from 2.53–2.97 Å. There are two shorter (2.71 Å) and two longer (3.16 Å) Mn–In bond lengths. In the fourth Mn site, Mn is bonded in a distorted q6 geometry to nine Mn and three equivalent In atoms. There are a spread of Mn–Mn bond distances ranging from 2.45–2.70 Å. All Mn–In bond lengths are 2.84 Å. In the fifth Mn site, Mn is bonded to nine Mn and three In atoms to form face-sharing MnMn9In3 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.40–2.69 Å. There are one shorter (2.88 Å) and two longer (2.90 Å) Mn–In bond lengths. In the sixth Mn site, Mn is bonded to eleven Mn and one In atom to form face-sharing MnMn11In cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.45–2.55 Å. The Mn–In bond length is 2.91 Å. In the seventh Mn site, Mn is bonded in a 12-coordinate geometry to eight Mn and four In atoms. There are a spread of Mn–Mn bond distances ranging from 2.72–2.84 Å. There are two shorter (2.97 Å) and two longer (2.98 Å) Mn–In bond lengths. In the eighth Mn site, Mn is bonded in a 11-coordinate geometry to nine Mn and four In atoms. There are a spread of Mn–Mn bond distances ranging from 2.59–3.41 Å. There are two shorter (2.81 Å) and two longer (2.94 Å) Mn–In bond lengths. In the ninth Mn site, Mn is bonded in a 5-coordinate geometry to six Mn and five In atoms. There are one shorter (2.78 Å) and two longer (3.05 Å) Mn–Mn bond lengths. There are a spread of Mn–In bond distances ranging from 2.68–2.80 Å. In the tenth Mn site, Mn is bonded in a 12-coordinate geometry to eight Mn and four In atoms. There are one shorter (2.70 Å) and two longer (2.81 Å) Mn–Mn bond lengths. There are two shorter (2.74 Å) and two longer (2.98 Å) Mn–In bond lengths. In the eleventh Mn site, Mn is bonded in a 12-coordinate geometry to nine Mn and four In atoms. There are a spread of Mn–Mn bond distances ranging from 2.64–2.95 Å. There are a spread of Mn–In bond distances ranging from 2.77–2.96 Å. In the twelfth Mn site, Mn is bonded in a 3-coordinate geometry to nine Mn and four In atoms. There are three shorter (2.71 Å) and one longer (3.23 Å) Mn–In bond lengths. In the thirteenth Mn site, Mn is bonded to nine Mn and three In atoms to form MnMn9In3 cuboctahedra that share corners with four equivalent MnMn8In4 cuboctahedra and faces with six MnMn9In3 cuboctahedra. There are two shorter (2.72 Å) and one longer (2.75 Å) Mn–In bond lengths. In the fourteenth Mn site, Mn is bonded in a 3-coordinate geometry to eight Mn and five In atoms. There are a spread of Mn–In bond distances ranging from 2.69–3.10 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to thirteen Mn atoms. In the second In site, In is bonded in a 11-coordinate geometry to eleven Mn atoms. In the third In site, In is bonded in a 11-coordinate geometry to eleven Mn atoms. In the fourth In site, In is bonded in a 11-coordinate geometry to eleven Mn atoms.