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Li3Yb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a 10-coordinate geometry to six equivalent Li and four equivalent Yb atoms. There are two shorter (3.02 Å) and four longer (3.15 Å) Li–Li bond lengths. All Li–Yb bond lengths are 3.42 Å. Yb is bonded to twelve equivalent Li atoms to form a mixture of corner and face-sharing YbLi12 cuboctahedra.
Li3Yb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Yb atoms. All Li–Li bond lengths are 3.26 Å. All Li–Yb bond lengths are 3.26 Å. In the second Li site, Li is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Yb atoms. All Li–Yb bond lengths are 3.76 Å. Yb is bonded in a body-centered cubic geometry to fourteen Li atoms.
Li3Yb(NO3)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.18 Å. In the second Li1+ site, Li1+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.15 Å. Yb3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Yb–O bond distances ranging from 2.46–2.58 Å. There are six inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. In the fifth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. In the sixth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Yb3+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Yb3+, and one N5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Yb3+, and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Yb3+, and one N5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one N5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Yb3+, and one N5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one N5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one N5+ atom.