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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ScCoGe2 by Materials Project

ScCoGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 7-coordinate geometry to two equivalent Co and seven Ge atoms. Both Sc–Co bond lengths are 3.07 Å. There are a spread of Sc–Ge bond distances ranging from 2.74–2.93 Å. In the second Sc site, Sc is bonded in a 8-coordinate geometry to four Co and eight Ge atoms. There are a spread of Sc–Co bond distances ranging from 3.01–3.15 Å. There are a spread of Sc–Ge bond distances ranging from 2.70–2.98 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to four Sc, two equivalent Co, and six Ge atoms to form a mixture of distorted edge and face-sharing CoSc4Co2Ge6 cuboctahedra. Both Co–Co bond lengths are 2.70 Å. There are two shorter (2.46 Å) and four longer (2.52 Å) Co–Ge bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Sc, one Co, and six Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.37–2.56 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Sc and four Co atoms. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three Sc, three Co, and one Ge atom. The Ge–Ge bond length is 2.50 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Sc and four Co atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Sc, two equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the fifth Ge site, Ge is bonded in a 10-coordinate geometry to six Sc and two equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3Co2Ge3 by Materials Project

Sc3Co2Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 11-coordinate geometry to four equivalent Co and seven Ge atoms. There are a spread of Sc–Co bond distances ranging from 2.87–3.05 Å. There are a spread of Sc–Ge bond distances ranging from 2.84–3.09 Å. In the second Sc site, Sc is bonded in a 9-coordinate geometry to four equivalent Co and five Ge atoms. All Sc–Co bond lengths are 2.92 Å. There are a spread of Sc–Ge bond distances ranging from 2.80–2.97 Å. Co is bonded in a 10-coordinate geometry to six Sc and four Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.32–2.47 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Sc, three equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.66 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Sc and two equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2CoGe2 by Materials Project

Sc2CoGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 2-coordinate geometry to four equivalent Co and seven Ge atoms. There are a spread of Sc–Co bond distances ranging from 2.87–3.01 Å. There are a spread of Sc–Ge bond distances ranging from 2.75–3.17 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to two equivalent Co and six Ge atoms. Both Sc–Co bond lengths are 3.12 Å. There are a spread of Sc–Ge bond distances ranging from 2.73–2.93 Å. Co is bonded in a 4-coordinate geometry to six Sc and four Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.32–2.45 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Sc, three equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Sc, one Co, and one Ge atom. The Ge–Ge bond length is 2.62 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScCo2Ge by Materials Project

ScCo2Ge is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a distorted body-centered cubic geometry to eight equivalent Co and six equivalent Ge atoms. All Sc–Co bond lengths are 2.58 Å. All Sc–Ge bond lengths are 2.98 Å. Co is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Ge atoms. All Co–Ge bond lengths are 2.58 Å. Ge is bonded in a 8-coordinate geometry to six equivalent Sc and eight equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScCo2Ge by Materials Project

ScCo2Ge crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScCo2Ge ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Co atoms. Both Sc–Co bond lengths are 2.06 Å. Co is bonded in a linear geometry to one Sc and one Ge atom. The Co–Ge bond length is 2.24 Å. Ge is bonded in a linear geometry to two equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc4Co4Ge7 by Materials Project

Sc4Co4Ge7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.73–2.93 Å. In the second Sc site, Sc is bonded to seven Ge atoms to form distorted ScGe7 pentagonal bipyramids that share corners with eight equivalent CoGe6 cuboctahedra, corners with two equivalent ScGe7 pentagonal bipyramids, an edgeedge with one ScGe7 pentagonal bipyramid, faces with four equivalent CoGe6 cuboctahedra, and faces with two equivalent ScGe7 pentagonal bipyramids. There are a spread of Sc–Ge bond distances ranging from 2.75–2.91 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 ScGe7 pentagonal bipyramids, edges with three equivalent CoGe6 cuboctahedra, faces with two equivalent CoGe6 cuboctahedra, and faces with two equivalent ScGe7 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 Sc and four equivalent Co atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four Sc and four equivalent Co atoms. In the third Ge site, Ge is bonded in a 6-coordinate geometry to one Sc, four equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to eight Sc and two equivalent Ge atoms. There are one shorter (2.59 Å) and one longer (2.64 Å) Ge–Ge bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScCoGe by Materials Project

ScCoGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc is bonded in a 9-coordinate geometry to four equivalent Co and five equivalent Ge atoms. There are a spread of Sc–Co bond distances ranging from 2.73–2.87 Å. There are a spread of Sc–Ge bond distances ranging from 2.81–2.88 Å. Co is bonded in a 12-coordinate geometry to four equivalent Sc and four equivalent Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.39–2.47 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Sc and four equivalent Co atoms.

36 MATERIALS SCIENCE↗