Materials Data on Zn53Co7 by Materials Project

Abstract

Co7Zn53 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Co sites. In the first Co site, Co is bonded to twelve Zn atoms to form CoZn12 cuboctahedra that share corners with four CoZn12 cuboctahedra, a faceface with one CoZn12 cuboctahedra, and faces with two ZnZn10Co2 cuboctahedra. There are a spread of Co–Zn bond distances ranging from 2.48–2.76 Å. In the second Co site, Co is bonded to twelve Zn atoms to form distorted CoZn12 cuboctahedra that share corners with four CoZn12 cuboctahedra, a faceface with one CoZn12 cuboctahedra, and faces with two ZnZn10Co2 cuboctahedra. There are a spread of Co–Zn bond distances ranging from 2.48–2.77 Å. In the third Co site, Co is bonded to twelve Zn atoms to form CoZn12 cuboctahedra that share corners with four CoZn12 cuboctahedra, a faceface with one CoZn12 cuboctahedra, and faces with two ZnZn10Co2 cuboctahedra. There are a spread of Co–Zn bond distances ranging from 2.47–2.75 Å. In the fourth Co site, Co is bonded in a distorted q6 geometry to ten Zn atoms. There are a spread of Co–Zn bond distances ranging from 2.54–2.67 Å. There are twenty-nine inequivalent Zn sites. In the first Zn site, Zn is bonded in a 1-coordinate geometry to one Co and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.67–3.08 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to one Co and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.67–3.08 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to one Co and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.68–3.08 Å. In the fourth Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Co and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.87 Å. In the fifth Zn site, Zn is bonded in a 1-coordinate geometry to two equivalent Co and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.87 Å. In the sixth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Co and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.87 Å. In the seventh Zn site, Zn is bonded in a 12-coordinate geometry to one Co and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.97 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to one Co and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.99 Å. In the ninth Zn site, Zn is bonded in a 12-coordinate geometry to one Co and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–3.02 Å. In the tenth Zn site, Zn is bonded in a 2-coordinate geometry to two Co and four Zn atoms. There are one shorter (2.64 Å) and one longer (2.69 Å) Zn–Zn bond lengths. In the eleventh Zn site, Zn is bonded in a 1-coordinate geometry to one Co and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.81 Å. In the twelfth Zn site, Zn is bonded in a 10-coordinate geometry to two Co and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.72 Å. In the thirteenth Zn site, Zn is bonded in a 2-coordinate geometry to two Co and four Zn atoms. The Zn–Zn bond length is 2.72 Å. In the fourteenth Zn site, Zn is bonded in a 2-coordinate geometry to two Co and four Zn atoms. The Zn–Zn bond length is 2.72 Å. In the fifteenth Zn site, Zn is bonded in a 2-coordinate geometry to two Co and four Zn atoms. The Zn–Zn bond length is 2.72 Å. In the sixteenth Zn site, Zn is bonded to two equivalent Co and ten Zn atoms to form distorted ZnZn10Co2 cuboctahedra that share faces with four CoZn12 cuboctahedra. Both Zn–Zn bond lengths are 2.60 Å. In the seventeenth Zn site, Zn is bonded to two equivalent Co and ten Zn atoms to form distorted ZnZn10Co2 cuboctahedra that share faces with four CoZn12 cuboctahedra. Both Zn–Zn bond lengths are 2.59 Å. In the eighteenth Zn site, Zn is bonded to two equivalent Co and ten Zn atoms to form distorted ZnZn10Co2 cuboctahedra that share faces with four CoZn12 cuboctahedra. Both Zn–Zn bond lengths are 2.59 Å. In the nineteenth Zn site, Zn is bonded in a 1-coordinate geometry to one Co and four Zn atoms. In the twentieth Zn site, Zn is bonded in a 1-coordinate geometry to one Co and five Zn atoms. In the twenty-first Zn site, Zn is bonded in a 1-coordinate geometry to one Co and five Zn atoms. In the twenty-second Zn site, Zn is bonded in a 2-coordinate geometry to two Co and four Zn atoms. In the twenty-third Zn site, Zn is bonded in a 2-coordinate geometry to two Co and five Zn atoms. The Zn–Zn bond length is 2.67 Å. In the twenty-fourth Zn site, Zn is bonded in a 2-coordinate geometry to two Co and six Zn atoms. The Zn–Zn bond length is 2.70 Å. In the twenty-fifth Zn site, Zn is bonded in a 10-coordinate geometry to one Co and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.71 Å. In the twenty-sixth Zn site, Zn is bonded in a 1-coordinate geometry to one Co and nine Zn atoms. There are two shorter (2.63 Å) and two longer (2.65 Å) Zn–Zn bond lengths. In the twenty-seventh Zn site, Zn is bonded in a 2-coordinate geometry to two Co and five Zn atoms. In the twenty-eighth Zn site, Zn is bonded in a 2-coordinate geometry to two Co and eight Zn atoms. In the twenty-ninth Zn site, Zn is bonded in a 1-coordinate geometry to one Co and five Zn atoms.