Materials Data on ThCu6 by Materials Project

Abstract

ThCu6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 8-coordinate geometry to nineteen Cu atoms. There are a spread of Th–Cu bond distances ranging from 2.90–3.41 Å. In the second Th site, Th is bonded in a 8-coordinate geometry to nineteen Cu atoms. There are a spread of Th–Cu bond distances ranging from 2.91–3.40 Å. There are twelve inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Th and eight Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.50–3.25 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Th and eight Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.50–3.21 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three Th and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.47–2.80 Å. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three Th and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.46–2.79 Å. In the fifth Cu site, Cu is bonded in a 2-coordinate geometry to four Th and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.56–2.69 Å. In the sixth Cu site, Cu is bonded in a 2-coordinate geometry to four Th and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.69 Å. In the seventh Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Th and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.45–2.58 Å. In the eighth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Th and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.45–2.58 Å. In the ninth Cu site, Cu is bonded to three Th and nine Cu atoms to form a mixture of face, edge, and corner-sharing CuTh3Cu9 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.71 Å) Cu–Cu bond lengths. In the tenth Cu site, Cu is bonded to three Th and nine Cu atoms to form a mixture of face, edge, and corner-sharing CuTh3Cu9 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.71 Å) Cu–Cu bond lengths. In the eleventh Cu site, Cu is bonded to three Th and nine Cu atoms to form a mixture of face, edge, and corner-sharing CuTh3Cu9 cuboctahedra. In the twelfth Cu site, Cu is bonded to three Th and nine Cu atoms to form a mixture of face, edge, and corner-sharing CuTh3Cu9 cuboctahedra.