DOE OSTI2020
Zr18Co5Sn4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eighteen inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to three Co and one Sn atom. There are two shorter (2.58 Å) and one longer (3.09 Å) Zr–Co bond lengths. The Zr–Sn bond length is 3.06 Å. In the second Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Co and two Sn atoms. Both Zr–Co bond lengths are 2.57 Å. There are one shorter (3.11 Å) and one longer (3.12 Å) Zr–Sn bond lengths. In the third Zr site, Zr is bonded in a 2-coordinate geometry to three Co and one Sn atom. There are two shorter (2.58 Å) and one longer (3.12 Å) Zr–Co bond lengths. The Zr–Sn bond length is 3.05 Å. In the fourth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and two Sn atoms. Both Zr–Co bond lengths are 2.60 Å. There are one shorter (3.11 Å) and one longer (3.19 Å) Zr–Sn bond lengths. In the fifth Zr site, Zr is bonded in a 2-coordinate geometry to three Co and one Sn atom. There are two shorter (2.56 Å) and one longer (3.12 Å) Zr–Co bond lengths. The Zr–Sn bond length is 3.00 Å. In the sixth Zr site, Zr is bonded in a 2-coordinate geometry to three Co and one Sn atom. There are two shorter (2.57 Å) and one longer (3.10 Å) Zr–Co bond lengths. The Zr–Sn bond length is 3.05 Å. In the seventh Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Co and two Sn atoms. Both Zr–Co bond lengths are 2.57 Å. There are one shorter (3.04 Å) and one longer (3.13 Å) Zr–Sn bond lengths. In the eighth Zr site, Zr is bonded in a 2-coordinate geometry to three Co and one Sn atom. There are two shorter (2.57 Å) and one longer (3.07 Å) Zr–Co bond lengths. The Zr–Sn bond length is 3.12 Å. In the ninth Zr site, Zr is bonded in a 2-coordinate geometry to three Co and one Sn atom. There are two shorter (2.58 Å) and one longer (3.13 Å) Zr–Co bond lengths. The Zr–Sn bond length is 3.07 Å. In the tenth Zr site, Zr is bonded in a 5-coordinate geometry to four Sn atoms. There are two shorter (2.99 Å) and two longer (3.04 Å) Zr–Sn bond lengths. In the eleventh Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Sn atoms. Both Zr–Co bond lengths are 2.71 Å. Both Zr–Sn bond lengths are 3.19 Å. In the twelfth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Sn atoms. Both Zr–Co bond lengths are 2.68 Å. Both Zr–Sn bond lengths are 3.12 Å. In the thirteenth Zr site, Zr is bonded in a 5-coordinate geometry to four Sn atoms. There are two shorter (2.99 Å) and two longer (3.02 Å) Zr–Sn bond lengths. In the fourteenth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Sn atoms. Both Zr–Co bond lengths are 2.67 Å. Both Zr–Sn bond lengths are 3.16 Å. In the fifteenth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Sn atoms. Both Zr–Co bond lengths are 2.69 Å. Both Zr–Sn bond lengths are 3.21 Å. In the sixteenth Zr site, Zr is bonded in a 5-coordinate geometry to four Sn atoms. There are two shorter (2.98 Å) and two longer (3.02 Å) Zr–Sn bond lengths. In the seventeenth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Sn atoms. Both Zr–Co bond lengths are 2.68 Å. Both Zr–Sn bond lengths are 3.18 Å. In the eighteenth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Sn atoms. Both Zr–Co bond lengths are 2.69 Å. Both Zr–Sn bond lengths are 3.20 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to six Zr atoms. In the second Co site, Co is bonded in a 6-coordinate geometry to six Zr atoms. In the third Co site, Co is bonded in a 6-coordinate geometry to six Zr atoms. In the fourth Co site, Co is bonded in a 6-coordinate geometry to nine Zr atoms. In the fifth Co site, Co is bonded in a 6-coordinate geometry to nine Zr atoms. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to nine Zr atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Zr atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to nine Zr atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to nine Zr atoms.