DOE OSTI2020
Y3Co is Cementite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Y sites. In the first Y site, Y is bonded in a distorted bent 150 degrees geometry to two Co atoms. There are one shorter (2.67 Å) and one longer (2.81 Å) Y–Co bond lengths. In the second Y site, Y is bonded in a distorted bent 150 degrees geometry to two Co atoms. There are one shorter (2.68 Å) and one longer (2.78 Å) Y–Co bond lengths. In the third Y site, Y is bonded in a distorted bent 150 degrees geometry to two Co atoms. There are one shorter (2.67 Å) and one longer (2.78 Å) Y–Co bond lengths. In the fourth Y site, Y is bonded in a distorted bent 150 degrees geometry to two Co atoms. There are one shorter (2.66 Å) and one longer (2.81 Å) Y–Co bond lengths. In the fifth Y site, Y is bonded in a 2-coordinate geometry to three Co atoms. There are a spread of Y–Co bond distances ranging from 2.79–3.27 Å. In the sixth Y site, Y is bonded in a distorted water-like geometry to three Co atoms. There are a spread of Y–Co bond distances ranging from 2.73–3.49 Å. In the seventh Y site, Y is bonded in a 2-coordinate geometry to three Co atoms. There are a spread of Y–Co bond distances ranging from 2.82–3.39 Å. In the eighth Y site, Y is bonded in a distorted water-like geometry to three Co atoms. There are a spread of Y–Co bond distances ranging from 2.73–3.46 Å. In the ninth Y site, Y is bonded in a 2-coordinate geometry to three Co atoms. There are a spread of Y–Co bond distances ranging from 2.83–3.24 Å. In the tenth Y site, Y is bonded in a distorted water-like geometry to three Co atoms. There are a spread of Y–Co bond distances ranging from 2.75–3.40 Å. In the eleventh Y site, Y is bonded in a 3-coordinate geometry to three Co atoms. There are a spread of Y–Co bond distances ranging from 2.81–3.21 Å. In the twelfth Y site, Y is bonded in a 2-coordinate geometry to three Co atoms. There are a spread of Y–Co bond distances ranging from 2.75–3.33 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to eight Y atoms. In the second Co site, Co is bonded in a 6-coordinate geometry to eight Y atoms. In the third Co site, Co is bonded in a 6-coordinate geometry to eight Y atoms. In the fourth Co site, Co is bonded in a 6-coordinate geometry to eight Y atoms.