Materials Data on Zr6Co2O by Materials Project

Abstract

Zr6Co2O crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Zr6Co2O sheet oriented in the (0, 0, 1) direction. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted L-shaped geometry to two equivalent Co and two equivalent O atoms. Both Zr–Co bond lengths are 2.73 Å. Both Zr–O bond lengths are 2.18 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co atoms. Both Zr–Co bond lengths are 2.65 Å. In the third Zr site, Zr is bonded in a distorted single-bond geometry to two equivalent Co and one O atom. Both Zr–Co bond lengths are 2.63 Å. The Zr–O bond length is 2.11 Å. In the fourth Zr site, Zr is bonded in a distorted single-bond geometry to two equivalent Co and one O atom. Both Zr–Co bond lengths are 2.63 Å. The Zr–O bond length is 2.07 Å. In the fifth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co atoms. Both Zr–Co bond lengths are 2.62 Å. In the sixth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co atoms. Both Zr–Co bond lengths are 2.58 Å. There are two 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. O is bonded to four Zr atoms to form corner-sharing OZr4 tetrahedra.