Materials Data on Sr2La6TiCu3O16 by Materials Project
Sr2La6TiCu3O16 is (La,Ba)CuO4-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.91 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.26–2.83 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.26–2.80 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.79 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are four shorter (1.92 Å) and two longer (2.08 Å) Ti–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Cu–O bond distances ranging from 1.92–2.46 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (1.93 Å) and two longer (2.41 Å) Cu–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, four La3+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two La3+, one Ti4+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two La3+, one Ti4+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded to three equivalent Sr2+, two La3+, and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OSr3La2Ti octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, four La3+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded to four La3+ and two Cu2+ atoms to form distorted OLa4Cu2 octahedra that share corners with three OSr3La2Ti octahedra, an edgeedge with one OLa4Cu2 octahedra, and faces with three equivalent OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the seventh O2- site, O2- is bonded to four La3+ and two Cu2+ atoms to form distorted OLa4Cu2 octahedra that share corners with three OSr3La2Ti octahedra, an edgeedge with one OLa4Cu2 octahedra, and faces with three equivalent OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom.
- 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:
- 1283996
- Report Number(s):
- mp-684769
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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