Materials Data on Ca2Cu2O5 by Materials Project
Ca2Cu2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–78°. There are a spread of Ca–O bond distances ranging from 2.30–2.55 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.48 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.88 Å. In the second Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.88 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two Cu3+ atoms to form distorted OCa2Cu2 trigonal pyramids that share corners with eight OCa3Cu tetrahedra, corners with two equivalent OCa2Cu2 trigonal pyramids, edges with two OCa2Cu2 tetrahedra, and an edgeedge with one OCa2Cu2 trigonal pyramid. In the second O2- site, O2- is bonded to three Ca2+ and one Cu3+ atom to form distorted OCa3Cu tetrahedra that share corners with eight OCa3Cu tetrahedra, corners with six OCa2Cu2 trigonal pyramids, an edgeedge with one OCa2Cu2 tetrahedra, and an edgeedge with one OCa2Cu2 trigonal pyramid. In the third O2- site, O2- is bonded to two Ca2+ and two Cu3+ atoms to form distorted OCa2Cu2 tetrahedra that share corners with four OCa3Cu tetrahedra, corners with four OCa2Cu2 trigonal pyramids, edges with two OCa3Cu tetrahedra, and edges with two OCa2Cu2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and two Cu3+ atoms to form distorted OCa2Cu2 trigonal pyramids that share corners with eight OCa3Cu tetrahedra, corners with two equivalent OCa2Cu2 trigonal pyramids, edges with two OCa3Cu tetrahedra, and an edgeedge with one OCa2Cu2 trigonal pyramid. In the fifth O2- site, O2- is bonded to three Ca2+ and one Cu3+ atom to form distorted OCa3Cu tetrahedra that share corners with eight OCa3Cu tetrahedra, corners with six OCa2Cu2 trigonal pyramids, an edgeedge with one OCa2Cu2 tetrahedra, and an edgeedge with one OCa2Cu2 trigonal pyramid.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1301490
- Report Number(s):
- mp-772813
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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