Materials Data on Cr11Ge8 by Materials Project

Abstract

Cr11Ge8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are nine inequivalent Cr sites. In the first Cr site, Cr is bonded in a 6-coordinate geometry to two equivalent Cr and six Ge atoms. There are one shorter (2.42 Å) and one longer (2.49 Å) Cr–Cr bond lengths. There are a spread of Cr–Ge bond distances ranging from 2.51–2.58 Å. In the second Cr site, Cr is bonded to seven Ge atoms to form CrGe7 pentagonal bipyramids that share corners with seven CrGe7 pentagonal bipyramids, edges with three equivalent CrGe6 pentagonal pyramids, faces with two equivalent CrGe7 pentagonal bipyramids, and a faceface with one CrGe6 pentagonal pyramid. There are a spread of Cr–Ge bond distances ranging from 2.63–2.71 Å. In the third Cr site, Cr is bonded to six Ge atoms to form distorted CrGe6 pentagonal pyramids that share corners with three CrGe7 pentagonal bipyramids, corners with three CrGe6 pentagonal pyramids, edges with two equivalent CrGe7 pentagonal bipyramids, an edgeedge with one CrGe6 pentagonal pyramid, and faces with three CrGe7 pentagonal bipyramids. There are a spread of Cr–Ge bond distances ranging from 2.44–2.61 Å. In the fourth Cr site, Cr is bonded to seven Ge atoms to form distorted CrGe7 pentagonal bipyramids that share corners with seven CrGe7 pentagonal bipyramids, corners with two equivalent CrGe6 pentagonal pyramids, an edgeedge with one CrGe7 pentagonal bipyramid, edges with two equivalent CrGe6 pentagonal pyramids, and faces with two equivalent CrGe6 pentagonal pyramids. There are a spread of Cr–Ge bond distances ranging from 2.52–2.71 Å. In the fifth Cr site, Cr is bonded to six Ge atoms to form distorted CrGe6 pentagonal pyramids that share corners with three equivalent CrGe7 pentagonal bipyramids, corners with three CrGe6 pentagonal pyramids, edges with three equivalent CrGe7 pentagonal bipyramids, an edgeedge with one CrGe6 pentagonal pyramid, and faces with two equivalent CrGe7 pentagonal bipyramids. There are a spread of Cr–Ge bond distances ranging from 2.43–2.59 Å. In the sixth Cr site, Cr is bonded to seven Ge atoms to form distorted CrGe7 pentagonal bipyramids that share corners with four CrGe7 pentagonal bipyramids, corners with four CrGe6 pentagonal pyramids, edges with three CrGe7 pentagonal bipyramids, faces with two equivalent CrGe7 pentagonal bipyramids, and faces with two equivalent CrGe6 pentagonal pyramids. There are a spread of Cr–Ge bond distances ranging from 2.48–2.67 Å. In the seventh Cr site, Cr is bonded in a 7-coordinate geometry to one Cr and six Ge atoms. The Cr–Cr bond length is 2.49 Å. There are a spread of Cr–Ge bond distances ranging from 2.47–2.75 Å. In the eighth Cr site, Cr is bonded in a 7-coordinate geometry to one Cr and six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.43–2.78 Å. In the ninth Cr site, Cr is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.47–2.52 Å. There are seven inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight Cr atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Cr atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to ten Cr atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to nine Cr atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to seven Cr and two equivalent Ge atoms. There are one shorter (2.44 Å) and one longer (2.48 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to eight Cr atoms. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to nine Cr atoms.