DOI: 10.17188/1192289
title: Materials Data on Al12Co4Cu by Materials Project

description: Co4CuAl12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to one Cu and eight Al atoms. The Co–Cu bond length is 2.55 Å. There are a spread of Co–Al bond distances ranging from 2.27–2.60 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to one Cu and eight Al atoms. The Co–Cu bond length is 2.55 Å. There are a spread of Co–Al bond distances ranging from 2.27–2.60 Å. In the third Co site, Co is bonded in a 10-coordinate geometry to eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.40–2.57 Å. In the fourth Co site, Co is bonded in a 10-coordinate geometry to one Cu and nine Al atoms. The Co–Cu bond length is 2.57 Å. There are a spread of Co–Al bond distances ranging from 2.40–2.74 Å. In the fifth Co site, Co is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Co–Al bond distances ranging from 2.38–2.72 Å. In the sixth Co site, Co is bonded in a 10-coordinate geometry to one Cu and nine Al atoms. The Co–Cu bond length is 2.59 Å. There are a spread of Co–Al bond distances ranging from 2.37–2.64 Å. In the seventh Co site, Co is bonded in a 10-coordinate geometry to eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.40–2.57 Å. In the eighth Co site, Co is bonded in a 10-coordinate geometry to one Cu and nine Al atoms. The Co–Cu bond length is 2.57 Å. There are a spread of Co–Al bond distances ranging from 2.40–2.74 Å. In the ninth Co site, Co is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Co–Al bond distances ranging from 2.38–2.72 Å. In the tenth Co site, Co is bonded in a 10-coordinate geometry to one Cu and nine Al atoms. The Co–Cu bond length is 2.59 Å. There are a spread of Co–Al bond distances ranging from 2.37–2.64 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to three Co and seven Al atoms. There are a spread of Cu–Al bond distances ranging from 2.41–2.65 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to three Co and seven Al atoms. There are a spread of Cu–Al bond distances ranging from 2.41–2.65 Å. In the third Cu site, Cu is bonded in a distorted cuboctahedral geometry to two Co and ten Al atoms. There are a spread of Cu–Al bond distances ranging from 2.55–3.11 Å. There are twenty-four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three Co atoms. In the second Al site, Al is bonded in a 2-coordinate geometry to three Co and two Al atoms. There are one shorter (2.70 Å) and one longer (2.84 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to three Co, one Cu, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.95 Å. In the fourth Al site, Al is bonded in a 5-coordinate geometry to three Co, two Cu, and two Al atoms. The Al–Al bond length is 2.73 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to two Co, one Cu, and one Al atom. The Al–Al bond length is 2.70 Å. In the sixth Al site, Al is bonded in a 4-coordinate geometry to four Co and two Al atoms. The Al–Al bond length is 2.73 Å. In the seventh Al site, Al is bonded in a 3-coordinate geometry to three Co atoms. In the eighth Al site, Al is bonded in a 2-coordinate geometry to three Co and two Al atoms. The Al–Al bond length is 2.84 Å. In the ninth Al site, Al is bonded in a 3-coordinate geometry to three Co and two equivalent Al atoms. In the tenth Al site, Al is bonded in a 12-coordinate geometry to two Co, one Cu, and four Al atoms. Both Al–Al bond lengths are 2.76 Å. In the eleventh Al site, Al is bonded in a 4-coordinate geometry to three Co and one Cu atom. In the twelfth Al site, Al is bonded in a distorted linear geometry to two Co and one Al atom. The Al–Al bond length is 2.73 Å. In the thirteenth Al site, Al is bonded in a 3-coordinate geometry to three Co and two equivalent Al atoms. Both Al–Al bond lengths are 2.81 Å. In the fourteenth Al site, Al is bonded in a 12-coordinate geometry to two Co, one Cu, and four Al atoms. Both Al–Al bond lengths are 2.89 Å. In the fifteenth Al site, Al is bonded in a distorted linear geometry to two Co and one Al atom. The Al–Al bond length is 2.73 Å. In the sixteenth Al site, Al is bonded in a 11-coordinate geometry to four Co, one Cu, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–2.73 Å. In the seventeenth Al site, Al is bonded in a 4-coordinate geometry to four Co atoms. In the eighteenth Al site, Al is bonded in a 11-coordinate geometry to four Co, one Cu, and six Al atoms. In the nineteenth Al site, Al is bonded in a 4-coordinate geometry to four Co atoms. In the twentieth Al site, Al is bonded in a distorted linear geometry to two equivalent Co, one Cu, and two equivalent Al atoms. Both Al–Al bond lengths are 2.95 Å. In the twenty-first Al site, Al is bonded in a linear geometry to two equivalent Co, one Cu, and two equivalent Al atoms. In the twenty-second Al site, Al is bonded in a 3-coordinate geometry to two Co, one Cu, and one Al atom. In the twenty-third Al site, Al is bonded in a 5-coordinate geometry to three Co, two Cu, and two Al atoms. The Al–Al bond length is 2.73 Å. In the twenty-fourth Al site, Al is bonded in a 12-coordinate geometry to three Co, one Cu, and eight Al atoms.