U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on RbNa2B6ClO10 by Materials Project
Abstract
RbNa2B6O10Cl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.40 Å. There are one shorter (3.23 Å) and one longer (3.28 Å) Rb–Cl bond lengths. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.89 Å. There are one shorter (2.98 Å) and one longer (3.47 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- and one Cl1- atom to form distorted NaClO4 square pyramids that share corners with four BO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.66 Å. The Na–Cl bond length is 2.79 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one NaClO4 square pyramid and corners with two BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1194580
- 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; RbNa2B6ClO10; B-Cl-Na-O-Rb
- OSTI Identifier:
- 1691038
- DOI:
- https://doi.org/10.17188/1691038
Citation Formats
The Materials Project. Materials Data on RbNa2B6ClO10 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1691038.
The Materials Project. Materials Data on RbNa2B6ClO10 by Materials Project. United States. doi:https://doi.org/10.17188/1691038
The Materials Project. 2020.
"Materials Data on RbNa2B6ClO10 by Materials Project". United States. doi:https://doi.org/10.17188/1691038. https://www.osti.gov/servlets/purl/1691038. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1691038,
title = {Materials Data on RbNa2B6ClO10 by Materials Project},
author = {The Materials Project},
abstractNote = {RbNa2B6O10Cl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.40 Å. There are one shorter (3.23 Å) and one longer (3.28 Å) Rb–Cl bond lengths. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.89 Å. There are one shorter (2.98 Å) and one longer (3.47 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- and one Cl1- atom to form distorted NaClO4 square pyramids that share corners with four BO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.66 Å. The Na–Cl bond length is 2.79 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one NaClO4 square pyramid and corners with two BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one NaClO4 square pyramid and corners with two BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent NaClO4 square pyramids and corners with two BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Na1+, and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Na1+, and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Na1+, and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Na1+, and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Na1+, and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. Cl1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Na1+ atoms.},
doi = {10.17188/1691038},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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