Materials Data on Mn31Si11P by Materials Project

Mn31Si11P crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are fifteen inequivalent Mn sites. In the first Mn site, Mn is bonded in a 11-coordinate geometry to seven Mn and four Si atoms. There are a spread of Mn–Mn bond distances ranging from 2.18–2.54 Å. There are three shorter (2.46 Å) and one longer (2.50 Å) Mn–Si bond lengths. In the second Mn site, Mn is bonded in a 11-coordinate geometry to seven Mn and four Si atoms. There are three shorter (2.54 Å) and three longer (2.56 Å) Mn–Mn bond lengths. There are three shorter (2.44 Å) and one longer (2.54 Å) Mn–Si bond lengths. In the third Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Mn, three Si, and one P atom. There are a spread of Mn–Mn bond distances ranging from 2.50–2.67 Å. There are a spread of Mn–Si bond distances ranging from 2.34–2.39 Å. The Mn–P bond length is 2.41 Å. In the fourth Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Mn and four Si atoms. There are a spread of Mn–Mn bond distances ranging from 2.51–2.60 Å. There are a spread of Mn–Si bond distances ranging from 2.32–2.44 Å. In the fifth Mn site, Mn is bonded in a 3-coordinate geometry to one Mn and three Si atoms. There are a spread of Mn–Si bond distances ranging from 2.47–2.50 Å. In the sixth Mn site, Mn is bonded in a 3-coordinate geometry to one Mn and three Si atoms. There are two shorter (2.47 Å) and one longer (2.49 Å) Mn–Si bond lengths. In the seventh Mn site, Mn is bonded in a 4-coordinate geometry to two Mn, three Si, and one P atom. The Mn–Mn bond length is 2.51 Å. There are a spread of Mn–Si bond distances ranging from 2.42–2.59 Å. The Mn–P bond length is 2.34 Å. In the eighth Mn site, Mn is bonded in a 4-coordinate geometry to two Mn and four Si atoms. The Mn–Mn bond length is 2.51 Å. There are a spread of Mn–Si bond distances ranging from 2.40–2.59 Å. In the ninth Mn site, Mn is bonded to six Mn and five Si atoms to form distorted edge-sharing MnMn6Si5 trigonal bipyramids. There are three shorter (2.61 Å) and three longer (2.63 Å) Mn–Mn bond lengths. There are a spread of Mn–Si bond distances ranging from 2.41–2.59 Å. In the tenth Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Si and one P atom. All Mn–Si bond lengths are 2.49 Å. The Mn–P bond length is 2.39 Å. In the eleventh Mn site, Mn is bonded in a 4-coordinate geometry to four Si atoms. There are three shorter (2.52 Å) and one longer (2.53 Å) Mn–Si bond lengths. In the twelfth Mn site, Mn is bonded to three equivalent Mn and four Si atoms to form distorted MnMn3Si4 tetrahedra that share corners with three equivalent MnMn3Si4 tetrahedra and edges with three equivalent MnMn6Si5 trigonal bipyramids. All Mn–Mn bond lengths are 2.50 Å. There are three shorter (2.40 Å) and one longer (2.42 Å) Mn–Si bond lengths. In the thirteenth Mn site, Mn is bonded to three equivalent Mn and four Si atoms to form distorted MnMn3Si4 tetrahedra that share corners with three equivalent MnMn3Si4 tetrahedra and edges with three equivalent MnMn6Si5 trigonal bipyramids. All Mn–Mn bond lengths are 2.50 Å. There are three shorter (2.39 Å) and one longer (2.42 Å) Mn–Si bond lengths. In the fourteenth Mn site, Mn is bonded in a 12-coordinate geometry to seven Mn, four Si, and one P atom. The Mn–Mn bond length is 2.56 Å. There are a spread of Mn–Si bond distances ranging from 2.50–2.84 Å. The Mn–P bond length is 2.63 Å. In the fifteenth Mn site, Mn is bonded in a 12-coordinate geometry to seven Mn and five Si atoms. There are a spread of Mn–Si bond distances ranging from 2.50–2.85 Å. There are seven inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eleven Mn atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to ten Mn atoms. In the third Si site, Si is bonded in a 10-coordinate geometry to ten Mn atoms. In the fourth Si site, Si is bonded in a 12-coordinate geometry to ten Mn atoms. In the fifth Si site, Si is bonded in a 11-coordinate geometry to eleven Mn atoms. In the sixth Si site, Si is bonded in a 11-coordinate geometry to eleven Mn atoms. In the seventh Si site, Si is bonded in a 10-coordinate geometry to ten Mn atoms. P is bonded in a 10-coordinate geometry to ten Mn atoms.