U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na3HoCl6 by Materials Project
Abstract
Na3HoCl6 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.84–3.51 Å. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent HoCl6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Na–Cl bond distances ranging from 2.76–2.91 Å. Ho3+ is bonded to six Cl1- atoms to form HoCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Ho–Cl bond distances ranging from 2.62–2.65 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Na1+ and one Ho3+ atom to form a mixture of distorted corner and edge-sharing ClNa3Ho trigonal pyramids. In the second Cl1- site, Cl1- is bonded to three Na1+ and one Ho3+ atom to form a mixture of distorted corner and edge-sharing ClNa3Ho trigonal pyramids. In the third Cl1- site, Cl1- ismore »
- Publication Date:
- Other Number(s):
- mp-29836
- 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; Cl-Ho-Na; Na3HoCl6; crystal structure
- OSTI Identifier:
- 1204287
- DOI:
- https://doi.org/10.17188/1204287
Citation Formats
Materials Data on Na3HoCl6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1204287.
Materials Data on Na3HoCl6 by Materials Project. United States. doi:https://doi.org/10.17188/1204287
2020.
"Materials Data on Na3HoCl6 by Materials Project". United States. doi:https://doi.org/10.17188/1204287. https://www.osti.gov/servlets/purl/1204287. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1204287,
title = {Materials Data on Na3HoCl6 by Materials Project},
abstractNote = {Na3HoCl6 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.84–3.51 Å. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent HoCl6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Na–Cl bond distances ranging from 2.76–2.91 Å. Ho3+ is bonded to six Cl1- atoms to form HoCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Ho–Cl bond distances ranging from 2.62–2.65 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Na1+ and one Ho3+ atom to form a mixture of distorted corner and edge-sharing ClNa3Ho trigonal pyramids. In the second Cl1- site, Cl1- is bonded to three Na1+ and one Ho3+ atom to form a mixture of distorted corner and edge-sharing ClNa3Ho trigonal pyramids. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Na1+ and one Ho3+ atom.},
doi = {10.17188/1204287},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}