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Title: Materials Data on Ba4Ti4O9 by Materials Project

Abstract

Ba4Ti4O9 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–2.94 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–2.93 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–2.93 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–2.93 Å. In the fifth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–2.93 Å. In the sixth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–2.94 Å. There are twelve inequivalent Ti+2.50+ sites. In themore » first Ti+2.50+ site, Ti+2.50+ is bonded to five O2- atoms to form corner-sharing TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the second Ti+2.50+ site, Ti+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are three shorter (1.99 Å) and one longer (2.01 Å) Ti–O bond lengths. In the third Ti+2.50+ site, Ti+2.50+ is bonded to five O2- atoms to form corner-sharing TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 1.93–2.03 Å. In the fourth Ti+2.50+ site, Ti+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.98–2.01 Å. In the fifth Ti+2.50+ site, Ti+2.50+ is bonded to five O2- atoms to form corner-sharing TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 1.95–2.05 Å. In the sixth Ti+2.50+ site, Ti+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.98–2.01 Å. In the seventh Ti+2.50+ site, Ti+2.50+ is bonded to five O2- atoms to form corner-sharing TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the eighth Ti+2.50+ site, Ti+2.50+ is bonded to five O2- atoms to form corner-sharing TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. In the ninth Ti+2.50+ site, Ti+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.99–2.01 Å. In the tenth Ti+2.50+ site, Ti+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.98–2.02 Å. In the eleventh Ti+2.50+ site, Ti+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are three shorter (1.99 Å) and one longer (2.02 Å) Ti–O bond lengths. In the twelfth Ti+2.50+ site, Ti+2.50+ is bonded to five O2- atoms to form corner-sharing TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 1.94–2.05 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti+2.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ti+2.50+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ti+2.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ti+2.50+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ti+2.50+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ti+2.50+ atoms. In the seventh O2- site, O2- is bonded to four Ba2+ and two Ti+2.50+ atoms to form a mixture of distorted edge and corner-sharing OBa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ti+2.50+ atoms. In the ninth O2- site, O2- is bonded to four Ba2+ and two Ti+2.50+ atoms to form a mixture of distorted edge and corner-sharing OBa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti+2.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti+2.50+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti+2.50+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti+2.50+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ti+2.50+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ti+2.50+ atoms. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ti+2.50+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ti+2.50+ atoms. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ti+2.50+ atoms. In the nineteenth O2- site, O2- is bonded to four Ba2+ and two Ti+2.50+ atoms to form distorted edge-sharing OBa4Ti2 octahedra. In the twentieth O2- site, O2- is bonded in a distorted octahedral geometry to four Ba2+ and two Ti+2.50+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti+2.50+ atoms.« less

Publication Date:
Other Number(s):
mp-530879
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; Ba4Ti4O9; Ba-O-Ti
OSTI Identifier:
1263274
DOI:
https://doi.org/10.17188/1263274

Citation Formats

The Materials Project. Materials Data on Ba4Ti4O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1263274.
The Materials Project. Materials Data on Ba4Ti4O9 by Materials Project. United States. doi:https://doi.org/10.17188/1263274
The Materials Project. 2020. "Materials Data on Ba4Ti4O9 by Materials Project". United States. doi:https://doi.org/10.17188/1263274. https://www.osti.gov/servlets/purl/1263274. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1263274,
title = {Materials Data on Ba4Ti4O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4Ti4O9 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–2.94 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–2.93 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–2.93 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–2.93 Å. In the fifth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–2.93 Å. In the sixth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–2.94 Å. There are twelve inequivalent Ti+2.50+ sites. In the first Ti+2.50+ site, Ti+2.50+ is bonded to five O2- atoms to form corner-sharing TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the second Ti+2.50+ site, Ti+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are three shorter (1.99 Å) and one longer (2.01 Å) Ti–O bond lengths. In the third Ti+2.50+ site, Ti+2.50+ is bonded to five O2- atoms to form corner-sharing TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 1.93–2.03 Å. In the fourth Ti+2.50+ site, Ti+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.98–2.01 Å. In the fifth Ti+2.50+ site, Ti+2.50+ is bonded to five O2- atoms to form corner-sharing TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 1.95–2.05 Å. In the sixth Ti+2.50+ site, Ti+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.98–2.01 Å. In the seventh Ti+2.50+ site, Ti+2.50+ is bonded to five O2- atoms to form corner-sharing TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the eighth Ti+2.50+ site, Ti+2.50+ is bonded to five O2- atoms to form corner-sharing TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. In the ninth Ti+2.50+ site, Ti+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.99–2.01 Å. In the tenth Ti+2.50+ site, Ti+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.98–2.02 Å. In the eleventh Ti+2.50+ site, Ti+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are three shorter (1.99 Å) and one longer (2.02 Å) Ti–O bond lengths. In the twelfth Ti+2.50+ site, Ti+2.50+ is bonded to five O2- atoms to form corner-sharing TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 1.94–2.05 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti+2.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ti+2.50+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ti+2.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ti+2.50+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ti+2.50+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ti+2.50+ atoms. In the seventh O2- site, O2- is bonded to four Ba2+ and two Ti+2.50+ atoms to form a mixture of distorted edge and corner-sharing OBa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ti+2.50+ atoms. In the ninth O2- site, O2- is bonded to four Ba2+ and two Ti+2.50+ atoms to form a mixture of distorted edge and corner-sharing OBa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti+2.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti+2.50+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti+2.50+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti+2.50+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ti+2.50+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ti+2.50+ atoms. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ti+2.50+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ti+2.50+ atoms. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ti+2.50+ atoms. In the nineteenth O2- site, O2- is bonded to four Ba2+ and two Ti+2.50+ atoms to form distorted edge-sharing OBa4Ti2 octahedra. In the twentieth O2- site, O2- is bonded in a distorted octahedral geometry to four Ba2+ and two Ti+2.50+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti+2.50+ atoms.},
doi = {10.17188/1263274},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}