U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Sr9Zn4(CuO7)2 by Materials Project
Abstract
Sr9Zn4(CuO7)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with three SrO6 octahedra, edges with seven SrO6 octahedra, and edges with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–59°. There are a spread of Sr–O bond distances ranging from 2.48–2.65 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.86 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two equivalent SrO6 octahedra, a cornercorner with one ZnO4 tetrahedra, edges with five SrO6 octahedra, and edges with two equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sr–O bond distances ranging from 2.45–2.71 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.88 Å. In the fifth Sr2+ site, Sr2+ is bonded to sixmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-555609
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Sr9Zn4(CuO7)2; Cu-O-Sr-Zn
- OSTI Identifier:
- 1268904
- DOI:
- https://doi.org/10.17188/1268904
Citation Formats
The Materials Project. Materials Data on Sr9Zn4(CuO7)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1268904.
The Materials Project. Materials Data on Sr9Zn4(CuO7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1268904
The Materials Project. 2020.
"Materials Data on Sr9Zn4(CuO7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1268904. https://www.osti.gov/servlets/purl/1268904. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1268904,
title = {Materials Data on Sr9Zn4(CuO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr9Zn4(CuO7)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with three SrO6 octahedra, edges with seven SrO6 octahedra, and edges with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–59°. There are a spread of Sr–O bond distances ranging from 2.48–2.65 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.86 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two equivalent SrO6 octahedra, a cornercorner with one ZnO4 tetrahedra, edges with five SrO6 octahedra, and edges with two equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sr–O bond distances ranging from 2.45–2.71 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.88 Å. In the fifth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four equivalent ZnO4 tetrahedra, and edges with two equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two shorter (2.45 Å) and four longer (2.62 Å) Sr–O bond lengths. Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.86 Å) Cu–O bond length. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three SrO6 octahedra, corners with three ZnO4 tetrahedra, and edges with two equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 3–71°. There are a spread of Zn–O bond distances ranging from 1.97–2.05 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO4 tetrahedra and edges with two equivalent SrO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.10 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Zn2+ atoms. In the third O2- site, O2- is bonded to five Sr2+ and one Cu1+ atom to form OSr5Cu octahedra that share corners with four OSr5Zn octahedra, corners with two equivalent OSr2Zn2 tetrahedra, and edges with eight OSr5Cu octahedra. The corner-sharing octahedra tilt angles range from 4–8°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded to two Sr2+ and two equivalent Zn2+ atoms to form distorted OSr2Zn2 tetrahedra that share corners with three OSr5Cu octahedra, corners with two equivalent OSr2Zn2 tetrahedra, and edges with two equivalent OSr5Zn octahedra. The corner-sharing octahedra tilt angles range from 23–69°. In the sixth O2- site, O2- is bonded to five Sr2+ and one Zn2+ atom to form distorted OSr5Zn octahedra that share corners with four OSr5Cu octahedra, a cornercorner with one OSr2Zn2 tetrahedra, and edges with eight OSr5Cu octahedra. The corner-sharing octahedra tilt angles range from 4–12°. In the seventh O2- site, O2- is bonded to five Sr2+ and one Zn2+ atom to form OSr5Zn octahedra that share corners with four OSr5Cu octahedra, edges with eight OSr5Cu octahedra, and edges with two equivalent OSr2Zn2 tetrahedra. The corner-sharing octahedra tilt angles range from 8–12°.},
doi = {10.17188/1268904},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}
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