DOE OSTI2020
Zr9(CoIn2)7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a 11-coordinate geometry to four Co and seven In atoms. There are three shorter (2.65 Å) and one longer (2.81 Å) Zr–Co bond lengths. There are a spread of Zr–In bond distances ranging from 2.98–3.29 Å. In the second Zr site, Zr is bonded in a 11-coordinate geometry to four Co and seven In atoms. There are three shorter (2.65 Å) and one longer (2.81 Å) Zr–Co bond lengths. There are a spread of Zr–In bond distances ranging from 2.99–3.29 Å. In the third Zr site, Zr is bonded in a 11-coordinate geometry to four Co and seven In atoms. There are three shorter (2.65 Å) and one longer (2.81 Å) Zr–Co bond lengths. There are a spread of Zr–In bond distances ranging from 2.99–3.29 Å. In the fourth Zr site, Zr is bonded in a 11-coordinate geometry to four Co and seven In atoms. There are three shorter (2.65 Å) and one longer (2.81 Å) Zr–Co bond lengths. There are a spread of Zr–In bond distances ranging from 2.99–3.29 Å. In the fifth Zr site, Zr is bonded in a cuboctahedral geometry to twelve In atoms. All Zr–In bond lengths are 3.24 Å. In the sixth Zr site, Zr is bonded in a 11-coordinate geometry to four Co and seven In atoms. There are three shorter (2.65 Å) and one longer (2.80 Å) Zr–Co bond lengths. There are a spread of Zr–In bond distances ranging from 2.99–3.29 Å. In the seventh Zr site, Zr is bonded in a 11-coordinate geometry to four Co and seven In atoms. There are three shorter (2.65 Å) and one longer (2.81 Å) Zr–Co bond lengths. There are a spread of Zr–In bond distances ranging from 2.98–3.29 Å. In the eighth Zr site, Zr is bonded in a 11-coordinate geometry to four Co and seven In atoms. There are three shorter (2.65 Å) and one longer (2.80 Å) Zr–Co bond lengths. There are a spread of Zr–In bond distances ranging from 2.99–3.29 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to four Zr and four In atoms. All Co–In bond lengths are 2.71 Å. In the second Co site, Co is bonded in a body-centered cubic geometry to eight Zr atoms. In the third Co site, Co is bonded in a 8-coordinate geometry to four Zr and four In atoms. All Co–In bond lengths are 2.71 Å. In the fourth Co site, Co is bonded in a 8-coordinate geometry to four Zr and four In atoms. All Co–In bond lengths are 2.71 Å. In the fifth Co site, Co is bonded in a 8-coordinate geometry to four Zr and four In atoms. The Co–Zr bond length is 2.65 Å. All Co–In bond lengths are 2.71 Å. In the sixth Co site, Co is bonded in a 8-coordinate geometry to four Zr and four In atoms. The Co–Zr bond length is 2.65 Å. All Co–In bond lengths are 2.71 Å. There are twelve inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–Zr bond length is 3.29 Å. There are one shorter (2.98 Å) and four longer (3.24 Å) In–In bond lengths. In the second In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. There are one shorter (2.98 Å) and three longer (3.24 Å) In–In bond lengths. In the third In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. There are one shorter (3.23 Å) and three longer (3.24 Å) In–In bond lengths. In the fourth In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–Co bond length is 2.71 Å. There are one shorter (2.98 Å) and three longer (3.24 Å) In–In bond lengths. In the fifth In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. There are one shorter (2.98 Å) and three longer (3.24 Å) In–In bond lengths. In the sixth In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–Zr bond length is 3.28 Å. The In–Co bond length is 2.71 Å. There are one shorter (2.98 Å) and three longer (3.24 Å) In–In bond lengths. In the seventh In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–In bond length is 3.24 Å. In the eighth In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–Zr bond length is 3.29 Å. The In–Co bond length is 2.71 Å. The In–In bond length is 3.24 Å. In the ninth In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–In bond length is 2.98 Å. In the tenth In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–In bond length is 3.24 Å. In the eleventh In site, In is bonded in a 12-coordinate geometry to five Zr, two Co, and five In atoms. The In–In bond length is 3.24 Å. In the twelfth In site, In is bonded in a tetrahedral geometry to four Zr atoms.