Materials Data on Ca3GdAl8 by Materials Project

Abstract

Ca3GdAl8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. There are one shorter (3.44 Å) and three longer (3.47 Å) Ca–Ca bond lengths. There are a spread of Ca–Al bond distances ranging from 3.31–3.33 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca, one Gd, and twelve Al atoms. The Ca–Gd bond length is 3.44 Å. There are a spread of Ca–Al bond distances ranging from 3.31–3.33 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to one Ca, three equivalent Gd, and twelve Al atoms. All Ca–Gd bond lengths are 3.47 Å. There are a spread of Ca–Al bond distances ranging from 3.30–3.33 Å. Gd is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. There are a spread of Gd–Al bond distances ranging from 3.30–3.33 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to four Ca, two equivalent Gd, and six Al atoms to form a mixture of edge, face, and corner-sharing AlCa4Gd2Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.81–2.84 Å. In the second Al site, Al is bonded to five Ca, one Gd, and six Al atoms to form a mixture of edge, face, and corner-sharing AlCa5GdAl6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.82–2.84 Å. In the third Al site, Al is bonded to three equivalent Ca, three equivalent Gd, and six Al atoms to form AlCa3Gd3Al6 cuboctahedra that share corners with eighteen AlCa4Gd2Al6 cuboctahedra, edges with six equivalent AlCa3Gd3Al6 cuboctahedra, and faces with eighteen AlCa4Gd2Al6 cuboctahedra. In the fourth Al site, Al is bonded to six Ca and six Al atoms to form AlCa6Al6 cuboctahedra that share corners with eighteen AlCa4Gd2Al6 cuboctahedra, edges with six equivalent AlCa6Al6 cuboctahedra, and faces with eighteen AlCa4Gd2Al6 cuboctahedra.