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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiNdGe by Materials Project

LiNdGe 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 (2.88 Å) Li–Ge bond lengths. Nd is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (3.06 Å) and four longer (3.10 Å) Nd–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 Nd atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li and six equivalent Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2NdGe by Materials Project

Li2NdGe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a distorted trigonal non-coplanar geometry to four equivalent Nd and three equivalent Ge atoms. There are one shorter (2.99 Å) and three longer (3.07 Å) Li–Nd bond lengths. All Li–Ge bond lengths are 2.59 Å. Nd is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Ge atoms. All Nd–Ge bond lengths are 3.46 Å. Ge is bonded in a distorted hexagonal planar geometry to six equivalent Li and six equivalent Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Nd7Ge10 by Materials Project

Li8Nd7Ge10 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to three Nd and four Ge atoms to form distorted LiNd3Ge4 tetrahedra that share corners with five equivalent LiNd3Ge4 tetrahedra, edges with two equivalent NdGe6 octahedra, edges with six LiNd3Ge4 tetrahedra, and faces with four LiNd3Ge4 tetrahedra. There are two shorter (3.14 Å) and one longer (3.19 Å) Li–Nd bond lengths. There are a spread of Li–Ge bond distances ranging from 2.64–2.77 Å. In the second Li site, Li is bonded to three Nd and four Ge atoms to form distorted LiNd3Ge4 tetrahedra that share a cornercorner with one NdGe6 octahedra, corners with four equivalent LiNd3Ge4 tetrahedra, edges with six LiNd3Ge4 tetrahedra, and faces with four LiNd3Ge4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (3.15 Å) and one longer (3.17 Å) Li–Nd bond lengths. There are a spread of Li–Ge bond distances ranging from 2.57–2.73 Å. There are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to six Li and six Ge atoms. There are four shorter (3.14 Å) and two longer (3.16 Å) Nd–Ge bond lengths. In the second Nd site, Nd is bonded in a 5-coordinate geometry to nine Ge atoms. There are a spread of Nd–Ge bond distances ranging from 3.13–3.33 Å. In the third Nd site, Nd is bonded in a 12-coordinate geometry to six Li and six Ge atoms. There are four shorter (3.20 Å) and two longer (3.21 Å) Nd–Ge bond lengths. In the fourth Nd site, Nd is bonded to six Ge atoms to form NdGe6 octahedra that share corners with four equivalent LiNd3Ge4 tetrahedra, edges with two equivalent NdGe6 octahedra, and edges with eight equivalent LiNd3Ge4 tetrahedra. There are four shorter (3.12 Å) and two longer (3.15 Å) Nd–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six Li and three Nd atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Li and three Nd atoms. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Li, six Nd, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Nd, and two equivalent Ge atoms. There are one shorter (2.51 Å) and one longer (2.53 Å) Ge–Ge bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNdGe2 by Materials Project

LiNdGe2 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 2.55–2.74 Å. Nd is bonded in a 6-coordinate geometry to nine Ge atoms. There are a spread of Nd–Ge bond distances ranging from 3.09–3.41 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li, four equivalent Nd, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.54 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Li, five equivalent Nd, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Nd2Ge3 by Materials Project

Li2Nd2Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded to three equivalent Nd and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing LiNd3Ge4 tetrahedra. There are one shorter (3.13 Å) and two longer (3.16 Å) Li–Nd bond lengths. There are a spread of Li–Ge bond distances ranging from 2.57–2.74 Å. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 5-coordinate geometry to nine Ge atoms. There are a spread of Nd–Ge bond distances ranging from 3.13–3.33 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to six equivalent Li and six Ge atoms. There are four shorter (3.12 Å) and two longer (3.19 Å) Nd–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Nd, and two equivalent Ge atoms. There are one shorter (2.51 Å) and one longer (2.54 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Li and three Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(NdGe)4 by Materials Project

Nd4LiGe4 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 2.79–2.97 Å. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Nd–Ge bond distances ranging from 3.08–3.63 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nd–Ge bond distances ranging from 2.97–3.13 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 Nd, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to seven Nd and one Ge atom. The Ge–Ge bond length is 2.66 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Li, six Nd, and one Ge atom.

36 MATERIALS SCIENCE↗