DOI: 10.17188/1685856
title: Materials Data on Ce8Co(Si4Au)3 by Materials Project

description: Ce8Co(AuSi4)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ce+3.12+ sites. In the first Ce+3.12+ site, Ce+3.12+ is bonded to twelve Si2- atoms to form CeSi12 cuboctahedra that share edges with eight CeSi8Au4 cuboctahedra and faces with six CeSi12 cuboctahedra. There are a spread of Ce–Si bond distances ranging from 3.12–3.22 Å. In the second Ce+3.12+ site, Ce+3.12+ is bonded to twelve Si2- atoms to form CeSi12 cuboctahedra that share edges with four CeSi8Au4 cuboctahedra and faces with four CeSi12 cuboctahedra. There are a spread of Ce–Si bond distances ranging from 3.08–3.23 Å. In the third Ce+3.12+ site, Ce+3.12+ is bonded in a distorted q4 geometry to two equivalent Au1- and eight Si2- atoms. Both Ce–Au bond lengths are 3.25 Å. There are a spread of Ce–Si bond distances ranging from 3.08–3.22 Å. In the fourth Ce+3.12+ site, Ce+3.12+ is bonded to four Au1- and eight Si2- atoms to form a mixture of face and edge-sharing CeSi8Au4 cuboctahedra. There are two shorter (3.17 Å) and two longer (3.19 Å) Ce–Au bond lengths. There are four shorter (3.19 Å) and four longer (3.21 Å) Ce–Si bond lengths. In the fifth Ce+3.12+ site, Ce+3.12+ is bonded in a 10-coordinate geometry to two equivalent Au1- and eight Si2- atoms. Both Ce–Au bond lengths are 3.24 Å. There are a spread of Ce–Si bond distances ranging from 3.08–3.25 Å. In the sixth Ce+3.12+ site, Ce+3.12+ is bonded to four Au1- and eight Si2- atoms to form a mixture of face and edge-sharing CeSi8Au4 cuboctahedra. There are two shorter (3.17 Å) and two longer (3.18 Å) Ce–Au bond lengths. There are a spread of Ce–Si bond distances ranging from 3.18–3.22 Å. In the seventh Ce+3.12+ site, Ce+3.12+ is bonded in a 10-coordinate geometry to two equivalent Au1- and eight Si2- atoms. Both Ce–Au bond lengths are 3.25 Å. There are a spread of Ce–Si bond distances ranging from 3.08–3.26 Å. In the eighth Ce+3.12+ site, Ce+3.12+ is bonded to four Au1- and eight Si2- atoms to form a mixture of face and edge-sharing CeSi8Au4 cuboctahedra. All Ce–Au bond lengths are 3.17 Å. There are a spread of Ce–Si bond distances ranging from 3.19–3.22 Å. Co2+ is bonded in a trigonal planar geometry to three Si2- atoms. There are one shorter (2.26 Å) and two longer (2.28 Å) Co–Si bond lengths. There are three inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 3-coordinate geometry to six Ce+3.12+ and three Si2- atoms. There are two shorter (2.43 Å) and one longer (2.44 Å) Au–Si bond lengths. In the second Au1- site, Au1- is bonded in a 3-coordinate geometry to six Ce+3.12+ and three Si2- atoms. There are one shorter (2.41 Å) and two longer (2.45 Å) Au–Si bond lengths. In the third Au1- site, Au1- is bonded in a 3-coordinate geometry to six Ce+3.12+ and three Si2- atoms. There are two shorter (2.43 Å) and one longer (2.44 Å) Au–Si bond lengths. There are twelve inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 9-coordinate geometry to six Ce+3.12+, one Co2+, and two Si2- atoms. Both Si–Si bond lengths are 2.36 Å. In the second Si2- site, Si2- is bonded in a distorted single-bond geometry to six Ce+3.12+, one Au1-, and two Si2- atoms. Both Si–Si bond lengths are 2.33 Å. In the third Si2- site, Si2- is bonded in a 9-coordinate geometry to six Ce+3.12+, one Co2+, and two Si2- atoms. There are one shorter (2.34 Å) and one longer (2.37 Å) Si–Si bond lengths. In the fourth Si2- site, Si2- is bonded in a distorted single-bond geometry to six Ce+3.12+, one Au1-, and two Si2- atoms. There are one shorter (2.32 Å) and one longer (2.33 Å) Si–Si bond lengths. In the fifth Si2- site, Si2- is bonded in a 9-coordinate geometry to six Ce+3.12+, one Co2+, and two Si2- atoms. There are one shorter (2.34 Å) and one longer (2.37 Å) Si–Si bond lengths. In the sixth Si2- site, Si2- is bonded in a distorted single-bond geometry to six Ce+3.12+, one Au1-, and two Si2- atoms. There are one shorter (2.32 Å) and one longer (2.33 Å) Si–Si bond lengths. In the seventh Si2- site, Si2- is bonded in a distorted single-bond geometry to six Ce+3.12+, one Au1-, and two Si2- atoms. In the eighth Si2- site, Si2- is bonded in a distorted single-bond geometry to six Ce+3.12+, one Au1-, and two Si2- atoms. In the ninth Si2- site, Si2- is bonded in a distorted single-bond geometry to six Ce+3.12+, one Au1-, and two Si2- atoms. In the tenth Si2- site, Si2- is bonded in a distorted single-bond geometry to six Ce+3.12+, one Au1-, and two Si2- atoms. In the eleventh Si2- site, Si2- is bonded in a distorted single-bond geometry to six Ce+3.12+, one Au1-, and two Si2- atoms. In the twelfth Si2- site, Si2- is bonded in a distorted single-bond geometry to six Ce+3.12+, one Au1-, and two Si2- atoms.