Materials Data on Yb2WN2O3 by Materials Project

Yb2WN2O3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Yb3+ is bonded in a 6-coordinate geometry to two equivalent N3- and four O2- atoms. Both Yb–N bond lengths are 2.43 Å. There are two shorter (2.27 Å) and two longer (2.33 Å) Yb–O bond lengths. W6+ is bonded in a body-centered cubic geometry to four N3- and four O2- atoms. All W–N bond lengths are 2.09 Å. All W–O bond lengths are 2.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Yb3+, two equivalent W6+, and five O2- atoms. There are one shorter (2.44 Å) and four longer (2.47 Å) N–O bond lengths. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Yb3+, two equivalent W6+, and five O2- atoms. Both N–Yb bond lengths are 2.43 Å. There are one shorter (2.44 Å) and four longer (2.47 Å) N–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Yb3+ atoms to form OYb4 tetrahedra that share corners with eight OYb4 tetrahedra and edges with two OYb2W2N5 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Yb3+, two equivalent W6+, and five N3- atoms to form distorted OYb2W2N5 tetrahedra that share corners with six OYb4 tetrahedra, an edgeedge with one OYb4 tetrahedra, and faces with eight OYb2W2N5 tetrahedra. Both O–Yb bond lengths are 2.33 Å. In the third O2- site, O2- is bonded to two equivalent Yb3+, two equivalent W6+, and five N3- atoms to form distorted OYb2W2N5 tetrahedra that share corners with six OYb4 tetrahedra, an edgeedge with one OYb4 tetrahedra, and faces with eight OYb2W2N5 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Yb3+, two equivalent W6+, and five equivalent N3- atoms to form distorted OYb2W2N5 tetrahedra that share corners with six OYb4 tetrahedra, an edgeedge with one OYb4 tetrahedra, and faces with eight equivalent OYb2W2N5 tetrahedra. Both O–Yb bond lengths are 2.33 Å. Both O–W bond lengths are 2.17 Å. There are one shorter (2.44 Å) and four longer (2.47 Å) O–N bond lengths.