Materials Data on Sr6Pr3Cu6O17 by Materials Project
Sr6Pr3Cu6O17 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.84 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share edges with two equivalent SrO7 pentagonal bipyramids and edges with four equivalent CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.49–2.68 Å. There are two inequivalent Pr+3.33+ sites. In the first Pr+3.33+ site, Pr+3.33+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.50 Å. In the second Pr+3.33+ site, Pr+3.33+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.70 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with three equivalent CuO5 square pyramids and edges with two equivalent SrO7 pentagonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.26 Å. In the second Cu2+ site, 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 1.88–1.96 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+, two Pr+3.33+, and two equivalent Cu2+ atoms to form distorted OSr2Pr2Cu2 octahedra that share corners with eleven OSr2Pr2Cu2 octahedra, edges with two equivalent OSr2Pr2Cu2 octahedra, and faces with four OSr5Cu octahedra. The corner-sharing octahedra tilt angles range from 1–65°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Pr+3.33+, and two Cu2+ atoms. In the third O2- site, O2- is bonded to five Sr2+ and one Cu2+ atom to form distorted OSr5Cu octahedra that share corners with ten OSr2Pr2Cu2 octahedra and edges with eight OSr5Cu octahedra. The corner-sharing octahedra tilt angles range from 10–56°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Cu2+ atom to form distorted OSr5Cu octahedra that share corners with eight OSr2Pr2Cu2 octahedra, edges with eight OSr5Cu octahedra, and faces with two equivalent OSr2Pr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr+3.33+ and two equivalent Cu2+ atoms. In the sixth O2- site, O2- is bonded to four Pr+3.33+ and two equivalent Cu2+ atoms to form distorted OPr4Cu2 octahedra that share corners with eight OSr2Pr2Cu2 octahedra, edges with three equivalent OPr4Cu2 octahedra, and faces with four equivalent OSr2Pr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.
- 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:
- 1733757
- Report Number(s):
- mp-1218599
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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