U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ErH2Cl3O13 by Materials Project
Abstract
ErH2O13Cl3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.28–2.59 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.48 Å. In the third O site, O is bonded in a distorted water-like geometry to one Er and two H atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.48 Å. In the fifth O site, O is bondedmore »
- Publication Date:
- Other Number(s):
- mp-1202664
- 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-Er-H-O; ErH2Cl3O13; crystal structure
- OSTI Identifier:
- 1708607
- DOI:
- https://doi.org/10.17188/1708607
Citation Formats
Materials Data on ErH2Cl3O13 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1708607.
Materials Data on ErH2Cl3O13 by Materials Project. United States. doi:https://doi.org/10.17188/1708607
2020.
"Materials Data on ErH2Cl3O13 by Materials Project". United States. doi:https://doi.org/10.17188/1708607. https://www.osti.gov/servlets/purl/1708607. Pub date:Sun May 03 04:00:00 UTC 2020
@article{osti_1708607,
title = {Materials Data on ErH2Cl3O13 by Materials Project},
abstractNote = {ErH2O13Cl3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.28–2.59 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.48 Å. In the third O site, O is bonded in a distorted water-like geometry to one Er and two H atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.48 Å. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.46 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.47 Å. In the seventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.49 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.49 Å. In the tenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the eleventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.49 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the third Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.},
doi = {10.17188/1708607},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}