Materials Data on Sr4In17Au15 by Materials Project

Abstract

Sr4Au15In17 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to six Au atoms. There are a spread of Sr–Au bond distances ranging from 3.33–3.55 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six Au atoms. There are a spread of Sr–Au bond distances ranging from 3.39–3.47 Å. In the third Sr site, Sr is bonded in a 6-coordinate geometry to six Au atoms. There are a spread of Sr–Au bond distances ranging from 3.34–3.56 Å. In the fourth Sr site, Sr is bonded in a 6-coordinate geometry to eight Au and eight In atoms. There are a spread of Sr–Au bond distances ranging from 3.43–3.85 Å. There are a spread of Sr–In bond distances ranging from 3.61–3.92 Å. There are fifteen inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to two equivalent Sr, one Au, and six In atoms. The Au–Au bond length is 2.92 Å. There are a spread of Au–In bond distances ranging from 2.89–2.96 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to two equivalent Sr, one Au, and six In atoms. The Au–Au bond length is 2.87 Å. There are a spread of Au–In bond distances ranging from 2.80–2.93 Å. In the third Au site, Au is bonded in a 9-coordinate geometry to two equivalent Sr, one Au, and six In atoms. The Au–Au bond length is 2.90 Å. There are a spread of Au–In bond distances ranging from 2.84–2.97 Å. In the fourth Au site, Au is bonded in a 9-coordinate geometry to two equivalent Sr and seven In atoms. There are a spread of Au–In bond distances ranging from 2.82–2.99 Å. In the fifth Au site, Au is bonded in a 9-coordinate geometry to two equivalent Sr and seven In atoms. There are a spread of Au–In bond distances ranging from 2.80–3.07 Å. In the sixth Au site, Au is bonded in a 7-coordinate geometry to two equivalent Sr and five In atoms. There are a spread of Au–In bond distances ranging from 2.76–2.97 Å. In the seventh Au site, Au is bonded in a 7-coordinate geometry to two equivalent Sr and five In atoms. There are a spread of Au–In bond distances ranging from 2.75–2.98 Å. In the eighth Au site, Au is bonded in a 7-coordinate geometry to two equivalent Sr and five In atoms. There are a spread of Au–In bond distances ranging from 2.76–3.00 Å. In the ninth Au site, Au is bonded in a 9-coordinate geometry to two equivalent Sr, one Au, and six In atoms. The Au–Au bond length is 2.98 Å. There are a spread of Au–In bond distances ranging from 2.77–3.20 Å. In the tenth Au site, Au is bonded in a 9-coordinate geometry to two equivalent Sr and six In atoms. There are a spread of Au–In bond distances ranging from 2.80–3.11 Å. In the eleventh Au site, Au is bonded in a 9-coordinate geometry to two equivalent Sr, one Au, and six In atoms. The Au–Au bond length is 2.98 Å. There are a spread of Au–In bond distances ranging from 2.83–3.32 Å. In the twelfth Au site, Au is bonded in a 9-coordinate geometry to two equivalent Sr and seven In atoms. There are a spread of Au–In bond distances ranging from 2.82–3.38 Å. In the thirteenth Au site, Au is bonded in a 4-coordinate geometry to two equivalent Sr, two Au, and four In atoms. There are two shorter (2.87 Å) and two longer (2.98 Å) Au–In bond lengths. In the fourteenth Au site, Au is bonded in a 4-coordinate geometry to one Au and four In atoms. There are two shorter (2.93 Å) and two longer (2.97 Å) Au–In bond lengths. In the fifteenth Au site, Au is bonded in a distorted square co-planar geometry to two Au and four In atoms. There are two shorter (2.88 Å) and two longer (2.98 Å) Au–In bond lengths. There are seventeen inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to five Au atoms. In the second In site, In is bonded in a 5-coordinate geometry to five Au atoms. In the third In site, In is bonded in a 5-coordinate geometry to five Au atoms. In the fourth In site, In is bonded in a 5-coordinate geometry to five Au atoms. In the fifth In site, In is bonded to two equivalent Sr and four Au atoms to form distorted InSr2Au4 tetrahedra that share edges with four InSr2Au4 tetrahedra and faces with two equivalent InSrAu4 tetrahedra. In the sixth In site, In is bonded to four Au atoms to form a mixture of distorted edge and corner-sharing InAu4 tetrahedra. In the seventh In site, In is bonded to one Sr and four Au atoms to form distorted InSrAu4 tetrahedra that share corners with three InSrAu4 tetrahedra and faces with two equivalent InSr2Au4 tetrahedra. In the eighth In site, In is bonded to four Au atoms to form a mixture of distorted edge and corner-sharing InAu4 tetrahedra. In the ninth In site, In is bonded in a 4-coordinate geometry to two equivalent Sr and four Au atoms. In the tenth In site, In is bonded in a 6-coordinate geometry to six Au atoms. In the eleventh In site, In is bonded in a 6-coordinate geometry to six Au atoms. In the twelfth In site, In is bonded in a 6-coordinate geometry to one Sr and six Au atoms. In the thirteenth In site, In is bonded to one Sr and four Au atoms to form distorted InSrAu4 tetrahedra that share corners with six InAu4 tetrahedra and edges with two equivalent InSr2Au4 tetrahedra. In the fourteenth In site, In is bonded in a 4-coordinate geometry to four Au atoms. In the fifteenth In site, In is bonded in a 10-coordinate geometry to six Au atoms. In the sixteenth In site, In is bonded in a 5-coordinate geometry to six Au atoms. In the seventeenth In site, In is bonded in a 10-coordinate geometry to one Sr and six Au atoms.