U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on La9Sb5CO4 by Materials Project
Abstract
La9CSb5O4 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted single-bond geometry to one C4- and five Sb3- atoms. The La–C bond length is 2.35 Å. There are four shorter (3.39 Å) and one longer (3.49 Å) La–Sb bond lengths. In the second La3+ site, La3+ is bonded in a distorted single-bond geometry to five Sb3- and one O2- atom. There are a spread of La–Sb bond distances ranging from 3.34–3.38 Å. The La–O bond length is 2.32 Å. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to one C4-, two equivalent Sb3-, and three equivalent O2- atoms. The La–C bond length is 2.63 Å. There are one shorter (3.52 Å) and one longer (3.61 Å) La–Sb bond lengths. There are a spread of La–O bond distances ranging from 2.36–2.52 Å. C4- is bonded to five La3+ atoms to form distorted CLa5 trigonal bipyramids that share a cornercorner with one SbLa5 square pyramid, corners with four equivalent OLa4 tetrahedra, and edges with four equivalent OLa4 tetrahedra. There are two inequivalent Sb3- sites. In the first Sb3- site,more »
- Publication Date:
- Other Number(s):
- mp-1196632
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; C-La-O-Sb; La9Sb5CO4; crystal structure
- OSTI Identifier:
- 1733004
- DOI:
- https://doi.org/10.17188/1733004
Citation Formats
Materials Data on La9Sb5CO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1733004.
Materials Data on La9Sb5CO4 by Materials Project. United States. doi:https://doi.org/10.17188/1733004
2020.
"Materials Data on La9Sb5CO4 by Materials Project". United States. doi:https://doi.org/10.17188/1733004. https://www.osti.gov/servlets/purl/1733004. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1733004,
title = {Materials Data on La9Sb5CO4 by Materials Project},
abstractNote = {La9CSb5O4 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted single-bond geometry to one C4- and five Sb3- atoms. The La–C bond length is 2.35 Å. There are four shorter (3.39 Å) and one longer (3.49 Å) La–Sb bond lengths. In the second La3+ site, La3+ is bonded in a distorted single-bond geometry to five Sb3- and one O2- atom. There are a spread of La–Sb bond distances ranging from 3.34–3.38 Å. The La–O bond length is 2.32 Å. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to one C4-, two equivalent Sb3-, and three equivalent O2- atoms. The La–C bond length is 2.63 Å. There are one shorter (3.52 Å) and one longer (3.61 Å) La–Sb bond lengths. There are a spread of La–O bond distances ranging from 2.36–2.52 Å. C4- is bonded to five La3+ atoms to form distorted CLa5 trigonal bipyramids that share a cornercorner with one SbLa5 square pyramid, corners with four equivalent OLa4 tetrahedra, and edges with four equivalent OLa4 tetrahedra. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to five La3+ atoms to form distorted SbLa5 square pyramids that share corners with four equivalent OLa4 tetrahedra and a cornercorner with one CLa5 trigonal bipyramid. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to seven La3+ atoms. O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share a cornercorner with one SbLa5 square pyramid, corners with four equivalent OLa4 tetrahedra, a cornercorner with one CLa5 trigonal bipyramid, an edgeedge with one OLa4 tetrahedra, and an edgeedge with one CLa5 trigonal bipyramid.},
doi = {10.17188/1733004},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}