Materials Data on Th14Cu51 by Materials Project

Abstract

Th14Cu51 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to fifteen Cu atoms. There are a spread of Th–Cu bond distances ranging from 2.90–3.13 Å. In the second Th site, Th is bonded in a 4-coordinate geometry to fifteen Cu atoms. There are a spread of Th–Cu bond distances ranging from 2.96–3.61 Å. In the third Th site, Th is bonded in a 1-coordinate geometry to fourteen Cu atoms. There are a spread of Th–Cu bond distances ranging from 2.78–3.14 Å. In the fourth Th site, Th is bonded in a 9-coordinate geometry to fourteen Cu atoms. There are a spread of Th–Cu bond distances ranging from 2.92–3.11 Å. In the fifth Th site, Th is bonded in a 8-coordinate geometry to fourteen Cu atoms. There are a spread of Th–Cu bond distances ranging from 2.93–3.12 Å. There are thirteen inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Th and eight Cu atoms. There are two shorter (2.44 Å) and six longer (2.72 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Th and eight Cu atoms. There are two shorter (2.43 Å) and six longer (2.67 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Th and seven Cu atoms. There are three shorter (2.57 Å) and three longer (2.78 Å) Cu–Cu bond lengths. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Th and seven Cu atoms. There are three shorter (2.53 Å) and three longer (2.80 Å) Cu–Cu bond lengths. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to four Th and eight Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.60–2.92 Å. In the sixth Cu site, Cu is bonded in a 11-coordinate geometry to four Th and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.58–2.82 Å. In the seventh Cu site, Cu is bonded in a 12-coordinate geometry to four Th and eight Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.60–2.81 Å. In the eighth Cu site, Cu is bonded in a 11-coordinate geometry to four Th and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.57–2.81 Å. In the ninth Cu site, Cu is bonded to four Th and eight Cu atoms to form a mixture of edge and face-sharing CuTh4Cu8 cuboctahedra. There are two shorter (2.59 Å) and two longer (2.60 Å) Cu–Cu bond lengths. In the tenth Cu site, Cu is bonded in a 10-coordinate geometry to four Th and six Cu atoms. In the eleventh Cu site, Cu is bonded to four Th and eight Cu atoms to form a mixture of edge and face-sharing CuTh4Cu8 cuboctahedra. Both Cu–Cu bond lengths are 2.60 Å. In the twelfth Cu site, Cu is bonded in a 11-coordinate geometry to four Th and seven Cu atoms. The Cu–Cu bond length is 3.08 Å. In the thirteenth Cu site, Cu is bonded in a 1-coordinate geometry to five Th and four Cu atoms.