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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaEu2(CuO3)2 by Materials Project

CaEu2(CuO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.84 Å. Eu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.38–2.59 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Eu3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OEu4Cu trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Eu3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, two equivalent Eu3+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Eu(CuO3)2 by Materials Project

Ca2Eu(CuO3)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.77 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.97 Å. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.41–2.89 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.92 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–1.91 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Eu3+, and one Cu+2.50+ atom to form a mixture of distorted edge and corner-sharing OCa2Eu2Cu trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Eu3+, and one Cu+2.50+ atom to form a mixture of distorted edge and corner-sharing OCa2Eu2Cu trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Cu+2.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Eu3+, and two Cu+2.50+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Eu3+, and one Cu+2.50+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+, two equivalent Eu3+, and one Cu+2.50+ atom.

36 MATERIALS SCIENCE↗