Materials Data on U2Co3O8 by Materials Project
U2Co3O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to six O2- atoms to form distorted UO6 pentagonal pyramids that share edges with two CoO4 trigonal pyramids. There are a spread of U–O bond distances ranging from 1.87–2.49 Å. In the second U5+ site, U5+ is bonded to six O2- atoms to form distorted UO6 pentagonal pyramids that share corners with two CoO4 trigonal pyramids and edges with two equivalent UO6 pentagonal pyramids. There are a spread of U–O bond distances ranging from 1.88–2.43 Å. In the third U5+ site, U5+ is bonded to six O2- atoms to form distorted UO6 pentagonal pyramids that share edges with two equivalent UO6 pentagonal pyramids and edges with two CoO4 trigonal pyramids. There are a spread of U–O bond distances ranging from 2.00–2.42 Å. In the fourth U5+ site, U5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.44 Å. There are six inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–2.21 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form distorted CoO4 trigonal pyramids that share a cornercorner with one UO6 pentagonal pyramid, edges with two UO6 pentagonal pyramids, and an edgeedge with one CoO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 1.94–2.06 Å. In the third Co2+ site, Co2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.82–1.92 Å. In the fourth Co2+ site, Co2+ is bonded to four O2- atoms to form distorted CoO4 trigonal pyramids that share a cornercorner with one UO6 pentagonal pyramid, edges with two UO6 pentagonal pyramids, and an edgeedge with one CoO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 1.94–2.05 Å. In the fifth Co2+ site, Co2+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–2.19 Å. In the sixth Co2+ site, Co2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.79 Å) and one longer (1.82 Å) Co–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two U5+ and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two U5+ and one Co2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two U5+ and one Co2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two U5+ and one Co2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two U5+ and one Co2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two U5+ and one Co2+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one U5+ and one Co2+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two U5+ and one Co2+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two U5+ and one Co2+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one U5+ and one Co2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one U5+ and three Co2+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one U5+ and three Co2+ atoms. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one U5+ and three Co2+ atoms.