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Title: Materials Data on Na3Ca(BO2)5 by Materials Project

Abstract

CaNa3B5O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one CaO6 octahedra, corners with two BO4 tetrahedra, and edges with two CaO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Na–O bond distances ranging from 2.36–2.81 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–3.01 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.77 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.66 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.78 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to sixmore » O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.78 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share an edgeedge with one CaO6 octahedra, an edgeedge with one NaO7 pentagonal bipyramid, and an edgeedge with one BO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.53 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid, an edgeedge with one CaO6 octahedra, an edgeedge with one NaO7 pentagonal bipyramid, and an edgeedge with one BO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.24–2.49 Å. There are ten inequivalent B3+ sites. In the first 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 1.35–1.41 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 1.33–1.41 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one NaO7 pentagonal bipyramid and an edgeedge with one CaO6 octahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 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 1.34–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.32 Å) and two longer (1.42 Å) B–O bond length. In the sixth 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 1.34–1.42 Å. In the seventh 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 1.33–1.42 Å. In the eighth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one NaO7 pentagonal bipyramid and an edgeedge with one CaO6 octahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the ninth 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 1.34–1.42 Å. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.42 Å) B–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ca2+, and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ca2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ca2+, and two B3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ca2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ca2+, and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ca2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ca2+, and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ca2+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-542719
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; Na3Ca(BO2)5; B-Ca-Na-O
OSTI Identifier:
1266645
DOI:
10.17188/1266645

Citation Formats

The Materials Project. Materials Data on Na3Ca(BO2)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266645.
The Materials Project. Materials Data on Na3Ca(BO2)5 by Materials Project. United States. doi:10.17188/1266645.
The Materials Project. 2020. "Materials Data on Na3Ca(BO2)5 by Materials Project". United States. doi:10.17188/1266645. https://www.osti.gov/servlets/purl/1266645. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1266645,
title = {Materials Data on Na3Ca(BO2)5 by Materials Project},
author = {The Materials Project},
abstractNote = {CaNa3B5O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one CaO6 octahedra, corners with two BO4 tetrahedra, and edges with two CaO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Na–O bond distances ranging from 2.36–2.81 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–3.01 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.77 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.66 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.78 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.78 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share an edgeedge with one CaO6 octahedra, an edgeedge with one NaO7 pentagonal bipyramid, and an edgeedge with one BO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.53 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid, an edgeedge with one CaO6 octahedra, an edgeedge with one NaO7 pentagonal bipyramid, and an edgeedge with one BO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.24–2.49 Å. There are ten inequivalent B3+ sites. In the first 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 1.35–1.41 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 1.33–1.41 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one NaO7 pentagonal bipyramid and an edgeedge with one CaO6 octahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 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 1.34–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.32 Å) and two longer (1.42 Å) B–O bond length. In the sixth 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 1.34–1.42 Å. In the seventh 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 1.33–1.42 Å. In the eighth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one NaO7 pentagonal bipyramid and an edgeedge with one CaO6 octahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the ninth 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 1.34–1.42 Å. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.42 Å) B–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ca2+, and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ca2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ca2+, and two B3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ca2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ca2+, and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ca2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ca2+, and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ca2+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one B3+ atom.},
doi = {10.17188/1266645},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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