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Title: Materials Data on Na5Ca6Nd5Zr16O48 by Materials Project

Abstract

Na5Ca6Nd5Zr16O48 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–3.07 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.04 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 2.40–2.78 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–3.01 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.96 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–3.02 Å. There are four inequivalent Nd3+ sites. In themore » first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.68 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.85 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.86 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.71 Å. There are eight inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°. There are a spread of Zr–O bond distances ranging from 2.10–2.18 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–41°. There are a spread of Zr–O bond distances ranging from 2.03–2.24 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Zr–O bond distances ranging from 2.11–2.15 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Zr–O bond distances ranging from 2.11–2.15 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°. There are a spread of Zr–O bond distances ranging from 2.09–2.16 Å. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–41°. There are a spread of Zr–O bond distances ranging from 2.01–2.25 Å. In the seventh Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Zr–O bond distances ranging from 2.11–2.15 Å. In the eighth Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Zr–O bond distances ranging from 2.11–2.15 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, one Ca2+, and two Zr4+ atoms to form distorted ONaCaZr2 tetrahedra that share a cornercorner with one ONaNdZr2 tetrahedra and a cornercorner with one ONd2Zr2 trigonal pyramid. In the second O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form distorted corner-sharing OCa2Zr2 tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Ca2+, one Nd3+, and two Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Nd3+, and two Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Zr4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Ca2+, one Nd3+, and two Zr4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Nd3+, and two Zr4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Ca2+, one Nd3+, and two Zr4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Zr4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Nd3+, and two Zr4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, and two Zr4+ atoms. In the twelfth O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form distorted corner-sharing OCa2Zr2 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Na1+, one Nd3+, and two Zr4+ atoms to form distorted corner-sharing ONaNdZr2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Nd3+ and two equivalent Zr4+ atoms to form distorted corner-sharing ONd2Zr2 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Na1+, one Nd3+, and two equivalent Zr4+ atoms to form distorted corner-sharing ONaNdZr2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Ca2+, one Nd3+, and two Zr4+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Ca2+, one Nd3+, and two Zr4+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Zr4+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and two Zr4+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two Zr4+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, and two Zr4+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Zr4+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and two Zr4+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Na1+, one Nd3+, and two Zr4+ atoms to form distorted corner-sharing ONaNdZr2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two Nd3+ and two equivalent Zr4+ atoms to form distorted corner-sharing ONd2Zr2 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to one Na1+, one Nd3+, and two equivalent Zr4+ atoms to form distorted corner-sharing ONaNdZr2 tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-695571
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; Na5Ca6Nd5Zr16O48; Ca-Na-Nd-O-Zr
OSTI Identifier:
1284860
DOI:
10.17188/1284860

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na5Ca6Nd5Zr16O48 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284860.
Persson, Kristin, & Project, Materials. Materials Data on Na5Ca6Nd5Zr16O48 by Materials Project. United States. doi:10.17188/1284860.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na5Ca6Nd5Zr16O48 by Materials Project". United States. doi:10.17188/1284860. https://www.osti.gov/servlets/purl/1284860. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1284860,
title = {Materials Data on Na5Ca6Nd5Zr16O48 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na5Ca6Nd5Zr16O48 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–3.07 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.04 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 2.40–2.78 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–3.01 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.96 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–3.02 Å. There are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.68 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.85 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.86 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.71 Å. There are eight inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°. There are a spread of Zr–O bond distances ranging from 2.10–2.18 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–41°. There are a spread of Zr–O bond distances ranging from 2.03–2.24 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Zr–O bond distances ranging from 2.11–2.15 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Zr–O bond distances ranging from 2.11–2.15 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°. There are a spread of Zr–O bond distances ranging from 2.09–2.16 Å. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–41°. There are a spread of Zr–O bond distances ranging from 2.01–2.25 Å. In the seventh Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Zr–O bond distances ranging from 2.11–2.15 Å. In the eighth Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Zr–O bond distances ranging from 2.11–2.15 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, one Ca2+, and two Zr4+ atoms to form distorted ONaCaZr2 tetrahedra that share a cornercorner with one ONaNdZr2 tetrahedra and a cornercorner with one ONd2Zr2 trigonal pyramid. In the second O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form distorted corner-sharing OCa2Zr2 tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Ca2+, one Nd3+, and two Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Nd3+, and two Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Zr4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Ca2+, one Nd3+, and two Zr4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Nd3+, and two Zr4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Ca2+, one Nd3+, and two Zr4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Zr4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Nd3+, and two Zr4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, and two Zr4+ atoms. In the twelfth O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form distorted corner-sharing OCa2Zr2 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Na1+, one Nd3+, and two Zr4+ atoms to form distorted corner-sharing ONaNdZr2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Nd3+ and two equivalent Zr4+ atoms to form distorted corner-sharing ONd2Zr2 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Na1+, one Nd3+, and two equivalent Zr4+ atoms to form distorted corner-sharing ONaNdZr2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Ca2+, one Nd3+, and two Zr4+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Ca2+, one Nd3+, and two Zr4+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Zr4+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and two Zr4+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two Zr4+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, and two Zr4+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Zr4+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and two Zr4+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Na1+, one Nd3+, and two Zr4+ atoms to form distorted corner-sharing ONaNdZr2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two Nd3+ and two equivalent Zr4+ atoms to form distorted corner-sharing ONd2Zr2 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to one Na1+, one Nd3+, and two equivalent Zr4+ atoms to form distorted corner-sharing ONaNdZr2 tetrahedra.},
doi = {10.17188/1284860},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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