Materials Data on Mn29H2 by Materials Project

Abstract

Mn29H2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eighteen inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to sixteen Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.68–2.71 Å. In the second Mn site, Mn is bonded in a 1-coordinate geometry to twelve Mn and one H atom. There are a spread of Mn–Mn bond distances ranging from 2.19–2.84 Å. The Mn–H bond length is 2.48 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.18–2.84 Å. In the fourth Mn site, Mn is bonded in a 1-coordinate geometry to twelve Mn and one H atom. There are a spread of Mn–Mn bond distances ranging from 2.28–2.83 Å. The Mn–H bond length is 2.48 Å. In the fifth Mn site, Mn is bonded in a single-bond geometry to seven Mn and one H atom. There are a spread of Mn–Mn bond distances ranging from 2.37–2.82 Å. The Mn–H bond length is 1.90 Å. In the sixth Mn site, Mn is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.18–2.84 Å. In the seventh Mn site, Mn is bonded in a single-bond geometry to six Mn and one H atom. There are a spread of Mn–Mn bond distances ranging from 2.37–2.82 Å. The Mn–H bond length is 1.90 Å. In the eighth Mn site, Mn is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.26–2.83 Å. In the ninth Mn site, Mn is bonded in a single-bond geometry to seven Mn and one H atom. There are a spread of Mn–Mn bond distances ranging from 2.52–2.79 Å. The Mn–H bond length is 1.81 Å. In the tenth Mn site, Mn is bonded in a 1-coordinate geometry to thirteen Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.52–2.83 Å. In the eleventh Mn site, Mn is bonded in a single-bond geometry to six Mn and one H atom. There are a spread of Mn–Mn bond distances ranging from 2.52–2.79 Å. The Mn–H bond length is 1.81 Å. In the twelfth Mn site, Mn is bonded in a single-bond geometry to eight Mn and one H atom. There are a spread of Mn–Mn bond distances ranging from 2.50–2.82 Å. The Mn–H bond length is 1.90 Å. In the thirteenth Mn site, Mn is bonded in a 1-coordinate geometry to thirteen Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.52–2.83 Å. In the fourteenth Mn site, Mn is bonded in a single-bond geometry to seven Mn and one H atom. There are one shorter (2.51 Å) and one longer (2.81 Å) Mn–Mn bond lengths. The Mn–H bond length is 1.90 Å. In the fifteenth Mn site, Mn is bonded in a 1-coordinate geometry to thirteen Mn atoms. There are one shorter (2.53 Å) and one longer (2.83 Å) Mn–Mn bond lengths. In the sixteenth Mn site, Mn is bonded in a 3-coordinate geometry to sixteen Mn atoms. In the seventeenth Mn site, Mn is bonded in a 3-coordinate geometry to sixteen Mn atoms. In the eighteenth Mn site, Mn is bonded in a 3-coordinate geometry to sixteen Mn atoms. H is bonded in a distorted pentagonal pyramidal geometry to eight Mn atoms.