Materials Data on Ca3BiAu14 by Materials Project

Abstract

Ca3Au14Bi crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to sixteen Au+0.64- atoms. There are a spread of Ca–Au bond distances ranging from 3.26–3.48 Å. In the second Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to fifteen Au+0.64- atoms. There are a spread of Ca–Au bond distances ranging from 3.25–3.40 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to thirteen Au+0.64- atoms. There are a spread of Ca–Au bond distances ranging from 3.27–3.51 Å. There are eight inequivalent Au+0.64- sites. In the first Au+0.64- site, Au+0.64- is bonded to four Ca2+ and twelve Au+0.64- atoms to form distorted AuCa4Au12 tetrahedra that share faces with fifteen AuCa3BiAu8 cuboctahedra and faces with nine AuCa4Au12 tetrahedra. There are a spread of Au–Au bond distances ranging from 3.25–3.35 Å. In the second Au+0.64- site, Au+0.64- is bonded to four Ca2+ and twelve Au+0.64- atoms to form distorted AuCa4Au12 tetrahedra that share corners with three equivalent AuCa3BiAu8 cuboctahedra, a faceface with one AuCa3Bi3Au6 cuboctahedra, and faces with nine AuCa4Au12 tetrahedra. There are a spread of Au–Au bond distances ranging from 3.26–3.32 Å. In the third Au+0.64- site, Au+0.64- is bonded in a 12-coordinate geometry to three Ca2+, seven Au+0.64-, and two equivalent Bi3+ atoms. There are a spread of Au–Au bond distances ranging from 2.76–2.93 Å. Both Au–Bi bond lengths are 3.33 Å. In the fourth Au+0.64- site, Au+0.64- is bonded to three Ca2+, eight Au+0.64-, and one Bi3+ atom to form distorted AuCa3BiAu8 cuboctahedra that share corners with six AuCa3BiAu8 cuboctahedra, a cornercorner with one AuCa4Au12 tetrahedra, edges with two equivalent AuCa3BiAu8 cuboctahedra, faces with eleven AuCa3BiAu8 cuboctahedra, and faces with four equivalent AuCa4Au12 tetrahedra. There are a spread of Au–Au bond distances ranging from 2.76–2.90 Å. The Au–Bi bond length is 3.43 Å. In the fifth Au+0.64- site, Au+0.64- is bonded in a 12-coordinate geometry to three Ca2+ and nine Au+0.64- atoms. There are a spread of Au–Au bond distances ranging from 2.77–2.83 Å. In the sixth Au+0.64- site, Au+0.64- is bonded to three equivalent Ca2+, six Au+0.64-, and three equivalent Bi3+ atoms to form distorted AuCa3Bi3Au6 cuboctahedra that share corners with six equivalent AuCa3BiAu8 cuboctahedra, edges with six equivalent AuCa3Bi3Au6 cuboctahedra, faces with nine equivalent AuCa3BiAu8 cuboctahedra, and faces with four AuCa4Au12 tetrahedra. All Au–Bi bond lengths are 3.26 Å. In the seventh Au+0.64- site, Au+0.64- is bonded in a 12-coordinate geometry to three equivalent Ca2+ and nine Au+0.64- atoms. In the eighth Au+0.64- site, Au+0.64- is bonded in a 12-coordinate geometry to three equivalent Ca2+ and nine Au+0.64- atoms. Bi3+ is bonded in a 12-coordinate geometry to twelve Au+0.64- atoms.