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5 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr(CoGe)6 by Materials Project

Zr(CoGe)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr is bonded to twelve equivalent Co and eight Ge atoms to form distorted face-sharing ZrCo12Ge8 hexagonal bipyramids. All Zr–Co bond lengths are 3.20 Å. There are two shorter (2.64 Å) and six longer (2.93 Å) Zr–Ge bond lengths. Co is bonded in a 12-coordinate geometry to two equivalent Zr, four equivalent Co, and six Ge atoms. All Co–Co bond lengths are 2.54 Å. There are four shorter (2.43 Å) and two longer (2.63 Å) Co–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Co atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to one Zr, six equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the third Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Zr and six equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4Co7Ge6 by Materials Project

Zr4Co7Ge6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Zr is bonded to six equivalent Co and six equivalent Ge atoms to form ZrCo6Ge6 cuboctahedra that share corners with twelve equivalent ZrCo6Ge6 cuboctahedra, faces with six equivalent ZrCo6Ge6 cuboctahedra, and faces with two equivalent CoGe6 octahedra. All Zr–Co bond lengths are 2.79 Å. All Zr–Ge bond lengths are 2.85 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Ge atoms to form CoGe6 octahedra that share faces with eight equivalent ZrCo6Ge6 cuboctahedra. All Co–Ge bond lengths are 2.52 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to four equivalent Zr and four equivalent Ge atoms. All Co–Ge bond lengths are 2.44 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Zr and five Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4Co4Ge7 by Materials Project

Zr4Co4Ge7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.76–2.93 Å. In the second Zr site, Zr is bonded to seven Ge atoms to form distorted ZrGe7 pentagonal bipyramids that share corners with eight equivalent CoGe6 cuboctahedra, corners with two equivalent ZrGe7 pentagonal bipyramids, an edgeedge with one ZrGe7 pentagonal bipyramid, faces with four equivalent CoGe6 cuboctahedra, and faces with two equivalent ZrGe7 pentagonal bipyramids. There are a spread of Zr–Ge bond distances ranging from 2.77–2.93 Å. Co is bonded to six Ge atoms to form distorted CoGe6 cuboctahedra that share corners with six equivalent CoGe6 cuboctahedra, corners with four equivalent ZrGe7 pentagonal bipyramids, edges with three equivalent CoGe6 cuboctahedra, faces with two equivalent CoGe6 cuboctahedra, and faces with two equivalent ZrGe7 pentagonal bipyramids. There are a spread of Co–Ge bond distances ranging from 2.45–2.49 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Zr and four equivalent Co atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to four Zr and four equivalent Co atoms. In the third Ge site, Ge is bonded in a 6-coordinate geometry to one Zr, four equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.50 Å. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to eight Zr and two equivalent Ge atoms. There are one shorter (2.62 Å) and one longer (2.63 Å) Ge–Ge bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Co16Ge7 by Materials Project

Zr6Co16Ge7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to eight Co and four equivalent Ge atoms. There are four shorter (2.81 Å) and four longer (2.82 Å) Zr–Co bond lengths. All Zr–Ge bond lengths are 2.94 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 7-coordinate geometry to three equivalent Zr, six Co, and four Ge atoms. There are three shorter (2.55 Å) and three longer (2.80 Å) Co–Co bond lengths. There are one shorter (2.42 Å) and three longer (2.54 Å) Co–Ge bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Zr, six Co, and three equivalent Ge atoms. All Co–Co bond lengths are 2.62 Å. All Co–Ge bond lengths are 2.36 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a body-centered cubic geometry to eight equivalent Co atoms. In the second Ge site, Ge is bonded to four equivalent Zr and eight Co atoms to form a mixture of corner and face-sharing GeZr4Co8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCoGe by Materials Project

ZrCoGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr is bonded in a 8-coordinate geometry to six equivalent Co and five equivalent Ge atoms. There are a spread of Zr–Co bond distances ranging from 2.77–3.17 Å. There are two shorter (2.79 Å) and three longer (2.81 Å) Zr–Ge bond lengths. Co is bonded in a 12-coordinate geometry to six equivalent Zr and four equivalent Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.41–2.52 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Zr and four equivalent Co atoms.

36 MATERIALS SCIENCE↗