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Title: Materials Data on Na5Ti16O32 by Materials Project

Abstract

Na5Ti16O32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.19–2.49 Å. In the second Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.48 Å. In the third Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.50 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.41 Å. In the fifth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.42 Å. There are sixteen inequivalent Ti+3.69+ sites. In the first Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range frommore » 29–53°. There are a spread of Ti–O bond distances ranging from 1.93–2.12 Å. In the second Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of Ti–O bond distances ranging from 1.93–2.10 Å. In the third Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–53°. There are a spread of Ti–O bond distances ranging from 1.94–2.15 Å. In the fourth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–52°. There are a spread of Ti–O bond distances ranging from 1.90–2.12 Å. In the fifth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of Ti–O bond distances ranging from 1.85–2.14 Å. In the sixth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–53°. There are a spread of Ti–O bond distances ranging from 1.92–2.14 Å. In the seventh Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–53°. There are a spread of Ti–O bond distances ranging from 1.95–2.12 Å. In the eighth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are a spread of Ti–O bond distances ranging from 1.92–2.10 Å. In the ninth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–54°. There are a spread of Ti–O bond distances ranging from 1.90–2.11 Å. In the tenth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–53°. There are a spread of Ti–O bond distances ranging from 1.93–2.10 Å. In the eleventh Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–54°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the twelfth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of Ti–O bond distances ranging from 1.86–2.14 Å. In the thirteenth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–52°. There are a spread of Ti–O bond distances ranging from 1.92–2.13 Å. In the fourteenth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–52°. There are a spread of Ti–O bond distances ranging from 1.93–2.13 Å. In the fifteenth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of Ti–O bond distances ranging from 1.92–2.10 Å. In the sixteenth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.69+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.69+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.69+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.69+ atoms. In the fifth O2- site, O2- is bonded to one Na1+ and three Ti+3.69+ atoms to form distorted corner-sharing ONaTi3 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.69+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Na1+ and two Ti+3.69+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Na1+ and two Ti+3.69+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Ti+3.69+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti+3.69+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.69+ atoms. In the twelfth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+ and three Ti+3.69+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.69+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.69+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti+3.69+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.69+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.69+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.69+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.69+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.69+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti+3.69+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+ and three Ti+3.69+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Ti+3.69+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti+3.69+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ti+3.69+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Ti+3.69+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Na1+ and three Ti+3.69+ atoms to form distorted ONaTi3 tetrahedra that share corners with two equivalent ONaTi3 tetrahedra and an edgeedge with one OTi4 trigonal pyramid. In the twenty-eighth O2- site, O2- is bonded to one Na1+ and three Ti+3.69+ atoms to form distorted ONaTi3 tetrahedra that share corners with two equivalent ONaTi3 tetrahedra and an edgeedge with one OTi4 trigonal pyramid. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.69+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.69+ atoms. In the thirty-first O2- site, O2- is bonded to four Ti+3.69+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.69+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-757229
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; Na5Ti16O32; Na-O-Ti
OSTI Identifier:
1290748
DOI:
https://doi.org/10.17188/1290748

Citation Formats

The Materials Project. Materials Data on Na5Ti16O32 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290748.
The Materials Project. Materials Data on Na5Ti16O32 by Materials Project. United States. doi:https://doi.org/10.17188/1290748
The Materials Project. 2020. "Materials Data on Na5Ti16O32 by Materials Project". United States. doi:https://doi.org/10.17188/1290748. https://www.osti.gov/servlets/purl/1290748. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1290748,
title = {Materials Data on Na5Ti16O32 by Materials Project},
author = {The Materials Project},
abstractNote = {Na5Ti16O32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.19–2.49 Å. In the second Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.48 Å. In the third Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.50 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.41 Å. In the fifth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.42 Å. There are sixteen inequivalent Ti+3.69+ sites. In the first Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–53°. There are a spread of Ti–O bond distances ranging from 1.93–2.12 Å. In the second Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of Ti–O bond distances ranging from 1.93–2.10 Å. In the third Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–53°. There are a spread of Ti–O bond distances ranging from 1.94–2.15 Å. In the fourth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–52°. There are a spread of Ti–O bond distances ranging from 1.90–2.12 Å. In the fifth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of Ti–O bond distances ranging from 1.85–2.14 Å. In the sixth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–53°. There are a spread of Ti–O bond distances ranging from 1.92–2.14 Å. In the seventh Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–53°. There are a spread of Ti–O bond distances ranging from 1.95–2.12 Å. In the eighth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are a spread of Ti–O bond distances ranging from 1.92–2.10 Å. In the ninth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–54°. There are a spread of Ti–O bond distances ranging from 1.90–2.11 Å. In the tenth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–53°. There are a spread of Ti–O bond distances ranging from 1.93–2.10 Å. In the eleventh Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–54°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the twelfth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of Ti–O bond distances ranging from 1.86–2.14 Å. In the thirteenth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–52°. There are a spread of Ti–O bond distances ranging from 1.92–2.13 Å. In the fourteenth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–52°. There are a spread of Ti–O bond distances ranging from 1.93–2.13 Å. In the fifteenth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of Ti–O bond distances ranging from 1.92–2.10 Å. In the sixteenth Ti+3.69+ site, Ti+3.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.69+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.69+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.69+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.69+ atoms. In the fifth O2- site, O2- is bonded to one Na1+ and three Ti+3.69+ atoms to form distorted corner-sharing ONaTi3 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.69+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Na1+ and two Ti+3.69+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Na1+ and two Ti+3.69+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Ti+3.69+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti+3.69+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.69+ atoms. In the twelfth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+ and three Ti+3.69+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.69+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.69+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti+3.69+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.69+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.69+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.69+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.69+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.69+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti+3.69+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+ and three Ti+3.69+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Ti+3.69+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti+3.69+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ti+3.69+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Ti+3.69+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Na1+ and three Ti+3.69+ atoms to form distorted ONaTi3 tetrahedra that share corners with two equivalent ONaTi3 tetrahedra and an edgeedge with one OTi4 trigonal pyramid. In the twenty-eighth O2- site, O2- is bonded to one Na1+ and three Ti+3.69+ atoms to form distorted ONaTi3 tetrahedra that share corners with two equivalent ONaTi3 tetrahedra and an edgeedge with one OTi4 trigonal pyramid. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.69+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.69+ atoms. In the thirty-first O2- site, O2- is bonded to four Ti+3.69+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.69+ atoms.},
doi = {10.17188/1290748},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}