Materials Data on Ca2Bi3Au10 by Materials Project

Abstract

Ca2Au10Bi3 is beta-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to twelve Au1- atoms. There are nine shorter (3.34 Å) and three longer (3.36 Å) Ca–Au bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to twelve Au1- atoms. There are a spread of Ca–Au bond distances ranging from 3.34–3.37 Å. In the third Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to twelve Au1- atoms. There are nine shorter (3.34 Å) and three longer (3.40 Å) Ca–Au bond lengths. In the fourth Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to twelve Au1- atoms. There are a spread of Ca–Au bond distances ranging from 3.32–3.37 Å. There are ten inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to three Ca2+, six Au1-, and three Bi2+ atoms to form a mixture of corner, edge, and face-sharing AuCa3Bi3Au6 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.84–2.88 Å. There are two shorter (3.34 Å) and one longer (3.35 Å) Au–Bi bond lengths. In the second Au1- site, Au1- is bonded to three Ca2+, six Au1-, and three Bi2+ atoms to form a mixture of corner, edge, and face-sharing AuCa3Bi3Au6 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.84–2.89 Å. There are two shorter (3.37 Å) and one longer (3.44 Å) Au–Bi bond lengths. In the third Au1- site, Au1- is bonded to one Ca2+, six Au1-, and five Bi2+ atoms to form a mixture of corner, edge, and face-sharing AuCaBi5Au6 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.83–2.90 Å. There are a spread of Au–Bi bond distances ranging from 3.28–3.38 Å. In the fourth Au1- site, Au1- is bonded to three equivalent Ca2+, six Au1-, and three equivalent Bi2+ atoms to form AuCa3Bi3Au6 cuboctahedra that share corners with eighteen AuCa3Bi3Au6 cuboctahedra, edges with six equivalent AuCa3Bi3Au6 cuboctahedra, and faces with eighteen AuCa2Bi4Au6 cuboctahedra. There are three shorter (2.85 Å) and three longer (2.87 Å) Au–Au bond lengths. All Au–Bi bond lengths are 3.34 Å. In the fifth Au1- site, Au1- is bonded to three equivalent Ca2+, six Au1-, and three equivalent Bi2+ atoms to form a mixture of corner, edge, and face-sharing AuCa3Bi3Au6 cuboctahedra. All Au–Au bond lengths are 2.86 Å. All Au–Bi bond lengths are 3.35 Å. In the sixth Au1- site, Au1- is bonded to three equivalent Ca2+, six Au1-, and three equivalent Bi2+ atoms to form a mixture of corner, edge, and face-sharing AuCa3Bi3Au6 cuboctahedra. All Au–Bi bond lengths are 3.34 Å. In the seventh Au1- site, Au1- is bonded to three equivalent Ca2+, six Au1-, and three equivalent Bi2+ atoms to form a mixture of corner, edge, and face-sharing AuCa3Bi3Au6 cuboctahedra. All Au–Bi bond lengths are 3.36 Å. In the eighth Au1- site, Au1- is bonded to six Au1- and six Bi2+ atoms to form AuBi6Au6 cuboctahedra that share corners with eighteen AuCa3Bi3Au6 cuboctahedra, edges with six equivalent AuBi6Au6 cuboctahedra, and faces with eighteen AuCaBi5Au6 cuboctahedra. All Au–Au bond lengths are 2.88 Å. There are three shorter (3.33 Å) and three longer (3.34 Å) Au–Bi bond lengths. In the ninth Au1- site, Au1- is bonded to two equivalent Ca2+, six Au1-, and four Bi2+ atoms to form a mixture of corner, edge, and face-sharing AuCa2Bi4Au6 cuboctahedra. All Au–Au bond lengths are 2.85 Å. There are a spread of Au–Bi bond distances ranging from 3.35–3.40 Å. In the tenth Au1- site, Au1- is bonded to three Ca2+, six Au1-, and three Bi2+ atoms to form a mixture of corner, edge, and face-sharing AuCa3Bi3Au6 cuboctahedra. There are two shorter (2.84 Å) and two longer (2.86 Å) Au–Au bond lengths. There are two shorter (3.35 Å) and one longer (3.39 Å) Au–Bi bond lengths. There are six inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded in a 12-coordinate geometry to twelve Au1- atoms. In the second Bi2+ site, Bi2+ is bonded in a 12-coordinate geometry to twelve Au1- atoms. In the third Bi2+ site, Bi2+ is bonded in a 12-coordinate geometry to twelve Au1- atoms. In the fourth Bi2+ site, Bi2+ is bonded in a 12-coordinate geometry to twelve Au1- atoms. In the fifth Bi2+ site, Bi2+ is bonded in a 12-coordinate geometry to twelve Au1- atoms. In the sixth Bi2+ site, Bi2+ is bonded in a 12-coordinate geometry to twelve Au1- atoms.