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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaInAu by Materials Project

CaAuIn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 5-coordinate geometry to five equivalent Au and six equivalent In atoms. There are one shorter (3.19 Å) and four longer (3.26 Å) Ca–Au bond lengths. There are a spread of Ca–In bond distances ranging from 3.39–3.48 Å. Au is bonded in a 9-coordinate geometry to five equivalent Ca and four equivalent In atoms. There are a spread of Au–In bond distances ranging from 2.83–2.93 Å. In is bonded in a 4-coordinate geometry to six equivalent Ca and four equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaIn2Au by Materials Project

CaAuIn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded in a 1-coordinate geometry to three equivalent Au and ten equivalent In atoms. There are one shorter (3.14 Å) and two longer (3.29 Å) Ca–Au bond lengths. There are a spread of Ca–In bond distances ranging from 3.34–3.60 Å. Au is bonded in a 9-coordinate geometry to three equivalent Ca and six equivalent In atoms. There are two shorter (2.87 Å) and four longer (2.90 Å) Au–In bond lengths. In is bonded in a 3-coordinate geometry to five equivalent Ca and three equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3InAu3 by Materials Project

Ca3Au3In crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to six Au and three equivalent In atoms. There are a spread of Ca–Au bond distances ranging from 3.18–3.27 Å. There are two shorter (3.42 Å) and one longer (3.63 Å) Ca–In bond lengths. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven Au atoms. There are a spread of Ca–Au bond distances ranging from 3.04–3.14 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six Au atoms. There are a spread of Ca–Au bond distances ranging from 3.11–3.19 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to six Ca and three equivalent In atoms. There are two shorter (2.93 Å) and one longer (2.96 Å) Au–In bond lengths. In the second Au site, Au is bonded in a 7-coordinate geometry to six Ca, two equivalent Au, and one In atom. Both Au–Au bond lengths are 2.88 Å. The Au–In bond length is 2.84 Å. In the third Au site, Au is bonded in a 7-coordinate geometry to seven Ca and two equivalent Au atoms. Both Au–Au bond lengths are 2.96 Å. In is bonded in a 12-coordinate geometry to three equivalent Ca and four Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2In4Au3 by Materials Project

Ca2Au3In4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to five Au and eight In atoms. There are a spread of Ca–Au bond distances ranging from 3.07–3.25 Å. There are a spread of Ca–In bond distances ranging from 3.37–3.46 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six Au atoms. There are a spread of Ca–Au bond distances ranging from 3.31–3.38 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to four Ca and five In atoms. There are a spread of Au–In bond distances ranging from 2.78–2.94 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to four Ca and five In atoms. There are a spread of Au–In bond distances ranging from 2.77–2.99 Å. In the third Au site, Au is bonded in a 9-coordinate geometry to three Ca and six In atoms. There are a spread of Au–In bond distances ranging from 2.79–2.98 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Ca and four Au atoms. In the second In site, In is bonded in a 4-coordinate geometry to one Ca and four Au atoms. In the third In site, In is bonded in a 4-coordinate geometry to two equivalent Ca and four Au atoms. In the fourth In site, In is bonded in a 4-coordinate geometry to three equivalent Ca and four Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaInAu2 by Materials Project

CaAu2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Ca–Au bond lengths are 3.06 Å. Au is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent In atoms. All Au–In bond lengths are 3.06 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Au atoms.

36 MATERIALS SCIENCE↗