DOI: 10.17188/1663070
title: Materials Data on Nd5Si9Au by Materials Project

description: Nd5AuSi9 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are ten inequivalent Nd+2.60+ sites. In the first Nd+2.60+ site, Nd+2.60+ is bonded to twelve Si+1.33- atoms to form a mixture of face and edge-sharing NdSi12 cuboctahedra. There are a spread of Nd–Si bond distances ranging from 3.12–3.20 Å. In the second Nd+2.60+ site, Nd+2.60+ is bonded to twelve Si+1.33- atoms to form a mixture of face and edge-sharing NdSi12 cuboctahedra. There are a spread of Nd–Si bond distances ranging from 3.18–3.21 Å. In the third Nd+2.60+ site, Nd+2.60+ is bonded to twelve Si+1.33- atoms to form NdSi12 cuboctahedra that share edges with twelve NdSi12 cuboctahedra and faces with eight NdSi8Au4 cuboctahedra. There are a spread of Nd–Si bond distances ranging from 3.09–3.21 Å. In the fourth Nd+2.60+ site, Nd+2.60+ is bonded to two equivalent Au1- and ten Si+1.33- atoms to form NdSi10Au2 cuboctahedra that share edges with twelve NdSi10Au2 cuboctahedra and faces with eight NdSi8Au4 cuboctahedra. Both Nd–Au bond lengths are 3.21 Å. There are a spread of Nd–Si bond distances ranging from 3.14–3.23 Å. In the fifth Nd+2.60+ site, Nd+2.60+ is bonded to two equivalent Au1- and ten Si+1.33- atoms to form NdSi10Au2 cuboctahedra that share edges with twelve NdSi10Au2 cuboctahedra and faces with eight NdSi8Au4 cuboctahedra. Both Nd–Au bond lengths are 3.23 Å. There are a spread of Nd–Si bond distances ranging from 3.08–3.24 Å. In the sixth Nd+2.60+ site, Nd+2.60+ is bonded to twelve Si+1.33- atoms to form a mixture of face and edge-sharing NdSi12 cuboctahedra. There are a spread of Nd–Si bond distances ranging from 3.12–3.20 Å. In the seventh Nd+2.60+ site, Nd+2.60+ is bonded to twelve Si+1.33- atoms to form a mixture of face and edge-sharing NdSi12 cuboctahedra. There are a spread of Nd–Si bond distances ranging from 3.18–3.21 Å. In the eighth Nd+2.60+ site, Nd+2.60+ is bonded to twelve Si+1.33- atoms to form a mixture of face and edge-sharing NdSi12 cuboctahedra. There are a spread of Nd–Si bond distances ranging from 3.12–3.21 Å. In the ninth Nd+2.60+ site, Nd+2.60+ is bonded to four equivalent Au1- and eight Si+1.33- atoms to form NdSi8Au4 cuboctahedra that share edges with twelve NdSi12 cuboctahedra and faces with eight NdSi8Au4 cuboctahedra. All Nd–Au bond lengths are 3.26 Å. There are a spread of Nd–Si bond distances ranging from 3.10–3.27 Å. In the tenth Nd+2.60+ site, Nd+2.60+ is bonded to four equivalent Au1- and eight Si+1.33- atoms to form NdSi8Au4 cuboctahedra that share edges with twelve NdSi10Au2 cuboctahedra and faces with eight NdSi8Au4 cuboctahedra. All Nd–Au bond lengths are 3.27 Å. There are a spread of Nd–Si bond distances ranging from 3.13–3.27 Å. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a distorted trigonal planar geometry to six Nd+2.60+ and three Si+1.33- atoms. There are one shorter (2.42 Å) and two longer (2.43 Å) Au–Si bond lengths. In the second Au1- site, Au1- is bonded in a distorted trigonal planar geometry to six Nd+2.60+ and three Si+1.33- atoms. There are two shorter (2.42 Å) and one longer (2.43 Å) Au–Si bond lengths. There are eighteen inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Nd+2.60+ and three Si+1.33- atoms. There are one shorter (2.36 Å) and two longer (2.40 Å) Si–Si bond lengths. In the second Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Nd+2.60+ and three Si+1.33- atoms. There are one shorter (2.39 Å) and two longer (2.43 Å) Si–Si bond lengths. In the third Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Nd+2.60+ and three Si+1.33- atoms. There are one shorter (2.35 Å) and two longer (2.40 Å) Si–Si bond lengths. In the fourth Si+1.33- site, Si+1.33- is bonded in a distorted bent 120 degrees geometry to six Nd+2.60+, two equivalent Au1-, and one Si+1.33- atom. The Si–Si bond length is 2.34 Å. In the fifth Si+1.33- site, Si+1.33- is bonded in a distorted bent 120 degrees geometry to six Nd+2.60+, two equivalent Au1-, and one Si+1.33- atom. The Si–Si bond length is 2.34 Å. In the sixth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Nd+2.60+ and three Si+1.33- atoms. There are one shorter (2.40 Å) and two longer (2.41 Å) Si–Si bond lengths. In the seventh Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Nd+2.60+ and three Si+1.33- atoms. There are one shorter (2.35 Å) and two longer (2.40 Å) Si–Si bond lengths. In the eighth Si+1.33- site, Si+1.33- is bonded in a distorted single-bond geometry to six Nd+2.60+, one Au1-, and two equivalent Si+1.33- atoms. Both Si–Si bond lengths are 2.39 Å. In the ninth Si+1.33- site, Si+1.33- is bonded in a distorted single-bond geometry to six Nd+2.60+, one Au1-, and two equivalent Si+1.33- atoms. Both Si–Si bond lengths are 2.41 Å. In the tenth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Nd+2.60+ and three Si+1.33- atoms. There are one shorter (2.34 Å) and two longer (2.40 Å) Si–Si bond lengths. In the eleventh Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Nd+2.60+ and three Si+1.33- atoms. In the twelfth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Nd+2.60+ and three Si+1.33- atoms. In the thirteenth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Nd+2.60+ and three Si+1.33- atoms. In the fourteenth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Nd+2.60+ and three Si+1.33- atoms. In the fifteenth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Nd+2.60+ and three Si+1.33- atoms. In the sixteenth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Nd+2.60+ and three Si+1.33- atoms. In the seventeenth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Nd+2.60+ and three Si+1.33- atoms. In the eighteenth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Nd+2.60+ and three Si+1.33- atoms.