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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaNiGe2 by Materials Project

CaNiGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Ca–Ni bond lengths are 3.17 Å. There are a spread of Ca–Ge bond distances ranging from 3.15–3.37 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Ca and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.34–2.45 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to four equivalent Ca and four equivalent Ni atoms. In the second Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Ca, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(NiGe)2 by Materials Project

Ca(NiGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight equivalent Ni and eight equivalent Ge atoms. All Ca–Ni bond lengths are 3.23 Å. All Ca–Ge bond lengths are 3.18 Å. Ni is bonded in a 4-coordinate geometry to four equivalent Ca and four equivalent Ge atoms. All Ni–Ge bond lengths are 2.37 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Ca, four equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.63 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Ni4Ge3 by Materials Project

Ca4Ni4Ge3 crystallizes in the orthorhombic Cmcm 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 four equivalent Ni and five Ge atoms. All Ca–Ni bond lengths are 3.07 Å. There are a spread of Ca–Ge bond distances ranging from 2.93–3.23 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to four Ni and five Ge atoms. There are a spread of Ca–Ni bond distances ranging from 2.91–3.04 Å. There are a spread of Ca–Ge bond distances ranging from 3.03–3.38 Å. In the third Ca site, Ca is bonded in a 2-coordinate geometry to eight Ni and six equivalent Ge atoms. There are a spread of Ca–Ni bond distances ranging from 2.91–3.27 Å. There are two shorter (3.41 Å) and four longer (3.52 Å) Ca–Ge bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to four Ca, three Ni, and three equivalent Ge atoms. There are one shorter (2.49 Å) and two longer (2.52 Å) Ni–Ni bond lengths. There are one shorter (2.40 Å) and two longer (2.41 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 10-coordinate geometry to six Ca, one Ni, and three Ge atoms. There are two shorter (2.45 Å) and one longer (2.47 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ni atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to seven Ca and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaNiGe by Materials Project

CaNiGe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to four equivalent Ni and five equivalent Ge atoms. All Ca–Ni bond lengths are 3.00 Å. There are four shorter (3.10 Å) and one longer (3.25 Å) Ca–Ge bond lengths. Ni is bonded in a 8-coordinate geometry to four equivalent Ca and four equivalent Ge atoms. All Ni–Ge bond lengths are 2.44 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Ca and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Ni17Ge8 by Materials Project

Ca5Ni17Ge8 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to nine Ni and seven Ge atoms. There are a spread of Ca–Ni bond distances ranging from 2.99–3.27 Å. There are a spread of Ca–Ge bond distances ranging from 3.19–3.38 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to ten Ni and six Ge atoms. There are a spread of Ca–Ni bond distances ranging from 2.83–3.36 Å. There are a spread of Ca–Ge bond distances ranging from 3.32–3.49 Å. In the third Ca site, Ca is bonded in a 2-coordinate geometry to twelve Ni and six Ge atoms. There are a spread of Ca–Ni bond distances ranging from 2.80–3.31 Å. There are two shorter (3.11 Å) and four longer (3.22 Å) Ca–Ge bond lengths. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ca, six Ni, and two Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.44–2.48 Å. There are one shorter (2.37 Å) and one longer (2.42 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three Ca, five Ni, and four Ge atoms. There are two shorter (2.53 Å) and two longer (2.57 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.45–2.75 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three Ca, five Ni, and four Ge atoms. There are two shorter (2.60 Å) and two longer (2.61 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.37–2.65 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to four Ca, three Ni, and three Ge atoms. There are one shorter (2.56 Å) and two longer (2.58 Å) Ni–Ni bond lengths. There are one shorter (2.34 Å) and two longer (2.36 Å) Ni–Ge bond lengths. In the fifth Ni site, Ni is bonded in a 11-coordinate geometry to two Ca, six Ni, and three Ge atoms. The Ni–Ni bond length is 2.75 Å. There are one shorter (2.37 Å) and two longer (2.41 Å) Ni–Ge bond lengths. In the sixth Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Ca, six Ni, and three Ge atoms. The Ni–Ni bond length is 2.55 Å. There are one shorter (2.36 Å) and two longer (2.43 Å) Ni–Ge bond lengths. In the seventh Ni site, Ni is bonded in a 10-coordinate geometry to four Ca, three Ni, and three Ge atoms. All Ni–Ge bond lengths are 2.34 Å. In the eighth Ni site, Ni is bonded in a 10-coordinate geometry to three Ca, three Ni, and four Ge atoms. The Ni–Ni bond length is 2.48 Å. There are a spread of Ni–Ge bond distances ranging from 2.31–2.45 Å. In the ninth Ni site, Ni is bonded to four Ca, four equivalent Ni, and four Ge atoms to form distorted face-sharing NiCa4Ni4Ge4 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.52 Å) Ni–Ge bond lengths. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to five Ca and seven Ni atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to five Ca and seven Ni atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Ca and eight Ni atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to four Ca and six Ni atoms. In the fifth Ge site, Ge is bonded in a 6-coordinate geometry to four equivalent Ca and six Ni atoms.

36 MATERIALS SCIENCE↗