skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on NaCaB5H16O17 by Materials Project

Abstract

NaCaB5H14O17H2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen molecules and one NaCaB5H14O17 sheet oriented in the (0, -1, 1) direction. In the NaCaB5H14O17 sheet, Na1+ is bonded in a 8-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.46 Å. There are a spread of Na–O bond distances ranging from 2.27–2.56 Å. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.60 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.38–1.63 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.28–1.50 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.41–1.70 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. Theremore » are a spread of B–O bond distances ranging from 1.34–1.49 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.43 Å. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two B3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two B3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one B3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two B3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one B3+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to one B3+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to two equivalent Na1+, one H1+, and one O2- atom. The O–O bond length is 1.52 Å. In the sixteenth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one O2- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-698191
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NaCaB5H16O17; B-Ca-H-Na-O
OSTI Identifier:
1285299
DOI:
10.17188/1285299

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaCaB5H16O17 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285299.
Persson, Kristin, & Project, Materials. Materials Data on NaCaB5H16O17 by Materials Project. United States. doi:10.17188/1285299.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaCaB5H16O17 by Materials Project". United States. doi:10.17188/1285299. https://www.osti.gov/servlets/purl/1285299. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1285299,
title = {Materials Data on NaCaB5H16O17 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaCaB5H14O17H2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen molecules and one NaCaB5H14O17 sheet oriented in the (0, -1, 1) direction. In the NaCaB5H14O17 sheet, Na1+ is bonded in a 8-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.46 Å. There are a spread of Na–O bond distances ranging from 2.27–2.56 Å. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.60 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.38–1.63 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.28–1.50 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.41–1.70 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.49 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.43 Å. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two B3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two B3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one B3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two B3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one B3+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to one B3+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to two equivalent Na1+, one H1+, and one O2- atom. The O–O bond length is 1.52 Å. In the sixteenth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one O2- atom.},
doi = {10.17188/1285299},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: