Materials Data on Ba3CaLa2Cu6O13 by Materials Project
Ba3CaLa2Cu6O13 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.01 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.17 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.99 Å. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.96 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.55 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.64 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.45 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.26 Å. In the third Cu2+ site, Cu2+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.92 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one Ca2+, two La3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to one Ba2+, one Ca2+, two La3+, and two equivalent Cu2+ atoms to form distorted corner-sharing OBaCaLa2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one Ca2+, two La3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Ca2+, and two equivalent Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Ca2+, and two Cu2+ atoms. In the seventh O2- site, O2- is bonded to two Ba2+, two La3+, and two equivalent Cu2+ atoms to form distorted corner-sharing OBa2La2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two La3+, and two equivalent Cu2+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two La3+, and two equivalent Cu2+ atoms.
- 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:
- 1699864
- Report Number(s):
- mp-1228391
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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