Materials Data on YBCO7 by Materials Project

Abstract

YBCO7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.27–2.63 Å. B is bonded in a 4-coordinate geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.38–1.53 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.31 Å) C–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Y and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to one Y and one B atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Y and one C atom. In the fourth O site, O is bonded in a distorted water-like geometry to one Y and one B atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Y, one B, and one O atom. The O–O bond length is 1.45 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent Y and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Y, one B, and one O atom.