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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li4Yb5Ge4 by Materials Project

Li4Yb5Ge4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to three equivalent Ge atoms. There are two shorter (2.70 Å) and one longer (2.86 Å) Li–Ge bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.09–3.15 Å. In the second Yb site, Yb is bonded in a square co-planar geometry to four equivalent Ge atoms. All Yb–Ge bond lengths are 3.17 Å. Ge is bonded in a 9-coordinate geometry to three equivalent Li and six Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiYbGe2 by Materials Project

LiYbGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.60–2.77 Å. Yb is bonded in a 6-coordinate geometry to nine Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.05–3.37 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Li, five equivalent Yb, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.50 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li, four equivalent Yb, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(YbGe)4 by Materials Project

Yb4LiGe4 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a T-shaped geometry to three Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.77–2.94 Å. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.97–3.10 Å. In the second Yb site, Yb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.08–3.50 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, six Yb, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to seven Yb and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Li, six Yb, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiYb8Ge13 by Materials Project

LiYb8Ge13 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li is bonded in a 8-coordinate geometry to three Yb and five Ge atoms. There are a spread of Li–Yb bond distances ranging from 2.84–3.08 Å. There are a spread of Li–Ge bond distances ranging from 2.45–2.88 Å. There are eight inequivalent Yb sites. In the first Yb site, Yb is bonded in a 1-coordinate geometry to one Li and seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.77–3.31 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.01–3.36 Å. In the third Yb site, Yb is bonded in a 5-coordinate geometry to six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.77–3.25 Å. In the fourth Yb site, Yb is bonded in a 1-coordinate geometry to one Li and seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.79–3.68 Å. In the fifth Yb site, Yb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.05–3.48 Å. In the sixth Yb site, Yb is bonded in a 3-coordinate geometry to one Li and seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.86–3.52 Å. In the seventh Yb site, Yb is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.06–3.40 Å. In the eighth Yb site, Yb is bonded in a 1-coordinate geometry to seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.82–3.46 Å. There are thirteen inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to one Li, four Yb, and two Ge atoms. There are one shorter (2.59 Å) and one longer (2.63 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to four Yb and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.51–2.77 Å. In the third Ge site, Ge is bonded in a 1-coordinate geometry to one Li, four Yb, and three Ge atoms. There are one shorter (2.59 Å) and one longer (2.63 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to five Yb and two Ge atoms. The Ge–Ge bond length is 2.49 Å. In the fifth Ge site, Ge is bonded in a distorted single-bond geometry to one Li, three Yb, and two Ge atoms. There are one shorter (2.44 Å) and one longer (2.80 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 6-coordinate geometry to four Yb and two Ge atoms. The Ge–Ge bond length is 2.41 Å. In the seventh Ge site, Ge is bonded in a 8-coordinate geometry to four Yb and four Ge atoms. There are one shorter (2.61 Å) and two longer (2.67 Å) Ge–Ge bond lengths. In the eighth Ge site, Ge is bonded in a 8-coordinate geometry to five Yb and three Ge atoms. There are one shorter (2.45 Å) and one longer (2.82 Å) Ge–Ge bond lengths. In the ninth Ge site, Ge is bonded in a 10-coordinate geometry to five Yb and two Ge atoms. In the tenth Ge site, Ge is bonded in a 8-coordinate geometry to seven Yb and one Ge atom. In the eleventh Ge site, Ge is bonded in a 7-coordinate geometry to one Li, four Yb, and two Ge atoms. In the twelfth Ge site, Ge is bonded in a 8-coordinate geometry to one Li, four Yb, and three Ge atoms. In the thirteenth Ge site, Ge is bonded in a 6-coordinate geometry to four Yb and two Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiYbGe by Materials Project

LiYbGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Li is bonded to four Ge atoms to form a mixture of distorted edge and corner-sharing LiGe4 tetrahedra. There are two shorter (2.77 Å) and two longer (2.80 Å) Li–Ge bond lengths. Yb is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (3.04 Å) and four longer (3.08 Å) Yb–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Li and three equivalent Yb atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li and six equivalent Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2YbGe by Materials Project

Li2YbGe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Ge atoms. All Li–Yb bond lengths are 2.85 Å. All Li–Ge bond lengths are 2.85 Å. Yb is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Ge atoms. All Yb–Ge bond lengths are 3.29 Å. Ge is bonded in a distorted body-centered cubic geometry to eight equivalent Li and six equivalent Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiYb8Ge13 by Materials Project

LiYb8Ge13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li is bonded in a 8-coordinate geometry to one Yb and eight Ge atoms. The Li–Yb bond length is 3.30 Å. There are a spread of Li–Ge bond distances ranging from 2.69–2.86 Å. There are eight inequivalent Yb sites. In the first Yb site, Yb is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.07–3.39 Å. In the second Yb site, Yb is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.04–3.50 Å. In the third Yb site, Yb is bonded in a 11-coordinate geometry to one Li and ten Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.10–3.42 Å. In the fourth Yb site, Yb is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.04–3.27 Å. In the fifth Yb site, Yb is bonded in a 5-coordinate geometry to nine Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.96–3.33 Å. In the sixth Yb site, Yb is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.02–3.22 Å. In the seventh Yb site, Yb is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.88–3.16 Å. In the eighth Yb site, Yb is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.93–3.25 Å. There are thirteen inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six Yb and two Ge atoms. There are one shorter (2.50 Å) and one longer (2.57 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to one Li, six Yb, and two Ge atoms. There are one shorter (2.52 Å) and one longer (2.69 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 9-coordinate geometry to one Li, six Yb, and two Ge atoms. The Ge–Ge bond length is 2.68 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to one Li, five Yb, and two Ge atoms. There are one shorter (2.59 Å) and one longer (2.79 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, four Yb, and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.59–2.86 Å. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to one Li, five Yb, and three Ge atoms. The Ge–Ge bond length is 2.60 Å. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to seven Yb and two Ge atoms. The Ge–Ge bond length is 2.57 Å. In the eighth Ge site, Ge is bonded in a 9-coordinate geometry to one Li, five Yb, and three Ge atoms. The Ge–Ge bond length is 2.57 Å. In the ninth Ge site, Ge is bonded in a 8-coordinate geometry to six Yb and two Ge atoms. There are one shorter (2.58 Å) and one longer (2.63 Å) Ge–Ge bond lengths. In the tenth Ge site, Ge is bonded in a 8-coordinate geometry to six Yb and two Ge atoms. The Ge–Ge bond length is 2.59 Å. In the eleventh Ge site, Ge is bonded in a 8-coordinate geometry to six Yb and two Ge atoms. In the twelfth Ge site, Ge is bonded in a 8-coordinate geometry to six Yb and two Ge atoms. In the thirteenth Ge site, Ge is bonded in a 9-coordinate geometry to one Li, five Yb, and three Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiYb8Ge13 by Materials Project

LiYb8Ge13 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li is bonded in a 4-coordinate geometry to three Yb and five Ge atoms. There are a spread of Li–Yb bond distances ranging from 3.03–3.14 Å. There are a spread of Li–Ge bond distances ranging from 2.51–3.02 Å. There are eight inequivalent Yb sites. In the first Yb site, Yb is bonded in a 7-coordinate geometry to one Li and nine Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.94–3.47 Å. In the second Yb site, Yb is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.93–3.50 Å. In the third Yb site, Yb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.83–3.27 Å. In the fourth Yb site, Yb is bonded in a 8-coordinate geometry to one Li and seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.86–3.20 Å. In the fifth Yb site, Yb is bonded in a 5-coordinate geometry to six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.01–3.46 Å. In the sixth Yb site, Yb is bonded in a 7-coordinate geometry to one Li and six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.93–3.43 Å. In the seventh Yb site, Yb is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.08–3.35 Å. In the eighth Yb site, Yb is bonded in a 5-coordinate geometry to eight Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.98–3.69 Å. There are thirteen inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to one Li, four Yb, and two Ge atoms. There are one shorter (2.69 Å) and one longer (2.81 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 8-coordinate geometry to five Yb and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.60–2.66 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to one Li, five Yb, and three Ge atoms. There are one shorter (2.60 Å) and one longer (2.82 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to five Yb and two Ge atoms. The Ge–Ge bond length is 2.69 Å. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to one Li, two Yb, and two Ge atoms. There are one shorter (2.51 Å) and one longer (2.57 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to five Yb and two Ge atoms. The Ge–Ge bond length is 2.51 Å. In the seventh Ge site, Ge is bonded in a 7-coordinate geometry to five Yb and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.56–2.66 Å. In the eighth Ge site, Ge is bonded in a 7-coordinate geometry to four Yb and three Ge atoms. There are one shorter (2.49 Å) and one longer (2.57 Å) Ge–Ge bond lengths. In the ninth Ge site, Ge is bonded in a 1-coordinate geometry to five Yb and two Ge atoms. The Ge–Ge bond length is 2.64 Å. In the tenth Ge site, Ge is bonded in a 8-coordinate geometry to six Yb and two Ge atoms. In the eleventh Ge site, Ge is bonded in a 7-coordinate geometry to one Li, four Yb, and two Ge atoms. In the twelfth Ge site, Ge is bonded in a 9-coordinate geometry to one Li, five Yb, and three Ge atoms. In the thirteenth Ge site, Ge is bonded in a 2-coordinate geometry to five Yb and three Ge atoms.

36 MATERIALS SCIENCE↗