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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca2Cu by Materials Project

Ca2Cu crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ca2Cu sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 3-coordinate geometry to three equivalent Cu atoms. There are two shorter (3.00 Å) and one longer (3.02 Å) Ca–Cu bond lengths. In the second Ca site, Ca is bonded in a 4-coordinate geometry to four equivalent Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.03–3.33 Å. Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCu5 by Materials Project

CaCu5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to eighteen Cu atoms. There are six shorter (2.95 Å) and twelve longer (3.25 Å) Ca–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ca and six equivalent Cu atoms. All Cu–Cu bond lengths are 2.49 Å. In the second Cu site, Cu is bonded to four equivalent Ca and eight Cu atoms to form a mixture of face, edge, and corner-sharing CuCa4Cu8 cuboctahedra. All Cu–Cu bond lengths are 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCu by Materials Project

CaCu crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.02–3.23 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.02–3.23 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.02–3.23 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.03–3.23 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.02–3.23 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.50 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.50 Å. In the third Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. In the fourth Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. In the fifth Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCu by Materials Project

CaCu crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.01–3.24 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.01–3.22 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.00–3.23 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.01–3.23 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.01–3.24 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.51 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.51 Å. In the third Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. In the fourth Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. In the fifth Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.51 Å.

36 MATERIALS SCIENCE↗