Materials Data on Sr11Ru10O33 by Materials Project
Sr11Ru10O33 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–2.98 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.00 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–3.00 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.00 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–2.84 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.84 Å. There are five inequivalent Ru+4.40+ sites. In the first Ru+4.40+ site, Ru+4.40+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ru–O bond distances ranging from 1.90–2.07 Å. In the second Ru+4.40+ site, Ru+4.40+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ru–O bond distances ranging from 1.89–2.07 Å. In the third Ru+4.40+ site, Ru+4.40+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ru–O bond distances ranging from 1.94–2.03 Å. In the fourth Ru+4.40+ site, Ru+4.40+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ru–O bond distances ranging from 1.88–2.03 Å. In the fifth Ru+4.40+ site, Ru+4.40+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ru–O bond distances ranging from 1.97–2.01 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and one Ru+4.40+ atom to form distorted OSr4Ru square pyramids that share corners with two equivalent OSr4Ru2 octahedra, an edgeedge with one OSr4Ru2 octahedra, edges with four OSr4Ru square pyramids, and a faceface with one OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ru+4.40+ atoms. In the third O2- site, O2- is bonded to four Sr2+ and one Ru+4.40+ atom to form distorted OSr4Ru square pyramids that share corners with three OSr4Ru2 octahedra, edges with two OSr4Ru2 octahedra, and edges with four OSr4Ru square pyramids. The corner-sharing octahedra tilt angles range from 0–53°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ru+4.40+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the eighth O2- site, O2- is bonded to four Sr2+ and two Ru+4.40+ atoms to form distorted OSr4Ru2 octahedra that share corners with two OSr4Ru2 octahedra, corners with two equivalent OSr4Ru square pyramids, an edgeedge with one OSr4Ru2 octahedra, an edgeedge with one OSr4Ru square pyramid, a faceface with one OSr4Ru2 octahedra, and a faceface with one OSr4Ru square pyramid. The corner-sharing octahedra tilt angles range from 60–62°. In the ninth O2- site, O2- is bonded to four Sr2+ and one Ru+4.40+ atom to form distorted OSr4Ru square pyramids that share corners with two equivalent OSr4Ru2 octahedra, edges with four OSr4Ru square pyramids, and faces with two OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. In the tenth O2- site, O2- is bonded to four Sr2+ and two Ru+4.40+ atoms to form distorted OSr4Ru2 octahedra that share corners with three OSr4Ru2 octahedra, corners with three OSr4Ru square pyramids, an edgeedge with one OSr4Ru square pyramid, a faceface with one OSr4Ru2 octahedra, and a faceface with one OSr4Ru square pyramid. The corner-sharing octahedra tilt angles range from 0–62°. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ru+4.40+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.40+ atoms. In the eighteenth O2- site, O2- is bonded to four Sr2+ and two equivalent Ru+4.40+ atoms to form distorted OSr4Ru2 octahedra that share corners with four OSr4Ru2 octahedra, corners with four equivalent OSr4Ru square pyramids, edges with two equivalent OSr4Ru square pyramids, and faces with two equivalent OSr4Ru square pyramids. The corner-sharing octahedra tilt angles range from 8–60°.
- 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:
- 1283004
- Report Number(s):
- mp-676309
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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