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DOE OSTI2020

Materials Data on NdGeRu by Materials Project

NdRuGe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd is bonded in a 9-coordinate geometry to four equivalent Ru and five equivalent Ge atoms. All Nd–Ru bond lengths are 3.06 Å. There are four shorter (3.17 Å) and one longer (3.41 Å) Nd–Ge bond lengths. Ru is bonded in a 8-coordinate geometry to four equivalent Nd and four equivalent Ge atoms. All Ru–Ge bond lengths are 2.53 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Nd and four equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(GeRu)2 by Materials Project

NdRu2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eight equivalent Ru and eight equivalent Ge atoms. All Nd–Ru bond lengths are 3.32 Å. All Nd–Ge bond lengths are 3.32 Å. Ru is bonded in a 4-coordinate geometry to four equivalent Nd and four equivalent Ge atoms. All Ru–Ge bond lengths are 2.46 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Nd, four equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3(GeRu)2 by Materials Project

Nd3(RuGe)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 9-coordinate geometry to four equivalent Ru and five Ge atoms. There are a spread of Nd–Ru bond distances ranging from 2.92–3.19 Å. There are a spread of Nd–Ge bond distances ranging from 3.13–3.57 Å. In the second Nd site, Nd is bonded in a 9-coordinate geometry to four equivalent Ru and five Ge atoms. There are two shorter (3.08 Å) and two longer (3.26 Å) Nd–Ru bond lengths. There are a spread of Nd–Ge bond distances ranging from 3.06–3.45 Å. Ru is bonded in a 9-coordinate geometry to six Nd and three Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.56–2.62 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to eight Nd and four equivalent Ru atoms to form a mixture of distorted edge, corner, and face-sharing GeNd8Ru4 cuboctahedra. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Nd and two equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Ge2Ru by Materials Project

Nd2RuGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 2-coordinate geometry to four equivalent Ru and six Ge atoms. There are a spread of Nd–Ru bond distances ranging from 3.13–3.38 Å. There are a spread of Nd–Ge bond distances ranging from 3.03–3.30 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to two equivalent Ru and six Ge atoms. Both Nd–Ru bond lengths are 3.42 Å. There are a spread of Nd–Ge bond distances ranging from 2.98–3.41 Å. Ru is bonded in a 4-coordinate geometry to six Nd and four Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.49–2.64 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to five Nd and three equivalent Ru atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Nd, one Ru, and one Ge atom. The Ge–Ge bond length is 2.73 Å.

36 MATERIALS SCIENCE↗