U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Sr4CaHoCu6(PbO4)4 by Materials Project
Abstract
Sr4CaHoCu6(PbO4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.72–2.79 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.67–2.80 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.48 Å) Ca–O bond lengths. Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.40–2.42 Å. There are four inequivalent Cu+1.83+ sites. In the first Cu+1.83+ site, Cu+1.83+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.93 Å) and one longer (2.34 Å) Cu–O bond lengths. In the second Cu+1.83+ site, Cu+1.83+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. In the third Cu+1.83+ site, Cu+1.83+ is bonded to five O2- atoms to formmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1218617
- 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; Sr4CaHoCu6(PbO4)4; Ca-Cu-Ho-O-Pb-Sr
- OSTI Identifier:
- 1689533
- DOI:
- https://doi.org/10.17188/1689533
Citation Formats
The Materials Project. Materials Data on Sr4CaHoCu6(PbO4)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1689533.
The Materials Project. Materials Data on Sr4CaHoCu6(PbO4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1689533
The Materials Project. 2020.
"Materials Data on Sr4CaHoCu6(PbO4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1689533. https://www.osti.gov/servlets/purl/1689533. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1689533,
title = {Materials Data on Sr4CaHoCu6(PbO4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr4CaHoCu6(PbO4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.72–2.79 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.67–2.80 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.48 Å) Ca–O bond lengths. Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.40–2.42 Å. There are four inequivalent Cu+1.83+ sites. In the first Cu+1.83+ site, Cu+1.83+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.93 Å) and one longer (2.34 Å) Cu–O bond lengths. In the second Cu+1.83+ site, Cu+1.83+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. In the third Cu+1.83+ site, Cu+1.83+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.93 Å) and one longer (2.33 Å) Cu–O bond lengths. In the fourth Cu+1.83+ site, Cu+1.83+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.87 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.18–3.12 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.18–3.08 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Cu+1.83+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with six OSr4CuPb octahedra, edges with four equivalent OSr4CuPb octahedra, and a faceface with one OSr2CaHoCu2 octahedra. The corner-sharing octahedra tilt angles range from 21–52°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Ho3+, and two Cu+1.83+ atoms. In the third O2- site, O2- is bonded to four Sr2+, one Cu+1.83+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with six OSr4CuPb octahedra, edges with four equivalent OSr4CuPb octahedra, and a faceface with one OSr2CaHoCu2 octahedra. The corner-sharing octahedra tilt angles range from 21–52°. In the fourth O2- site, O2- is bonded to two Sr2+, one Ca2+, one Ho3+, and two Cu+1.83+ atoms to form a mixture of distorted face and corner-sharing OSr2CaHoCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Ho3+, and two Cu+1.83+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu+1.83+, and four Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Ho3+, and two Cu+1.83+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu+1.83+, and four Pb2+ atoms.},
doi = {10.17188/1689533},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}
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