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Title: Materials Data on Ta2Co4O9 by Materials Project

Abstract

Ta2Co4O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.29 Å. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.86–2.29 Å. In the third Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.86–2.30 Å. In the fourth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.29 Å. In the fifth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.29 Å. In the sixth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.28 Å. In the seventh Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to sixmore » O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.29 Å. In the eighth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.29 Å. There are sixteen inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Co–O bond distances ranging from 2.03–2.29 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Co–O bond distances ranging from 2.03–2.29 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Co–O bond distances ranging from 2.02–2.31 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Co–O bond distances ranging from 2.02–2.32 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Co–O bond distances ranging from 2.02–2.32 Å. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Co–O bond distances ranging from 2.02–2.32 Å. In the seventh Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Co–O bond distances ranging from 2.06–2.24 Å. In the eighth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Co–O bond distances ranging from 2.05–2.22 Å. In the ninth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Co–O bond distances ranging from 2.03–2.29 Å. In the tenth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Co–O bond distances ranging from 2.04–2.29 Å. In the eleventh Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Co–O bond distances ranging from 2.02–2.32 Å. In the twelfth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Co–O bond distances ranging from 2.02–2.32 Å. In the thirteenth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Co–O bond distances ranging from 2.02–2.32 Å. In the fourteenth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Co–O bond distances ranging from 2.02–2.32 Å. In the fifteenth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Co–O bond distances ranging from 2.05–2.21 Å. In the sixteenth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Co–O bond distances ranging from 2.05–2.23 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the second O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the ninth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the seventeenth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the twentieth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the twenty-seventh O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the thirty-fifth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the thirty-sixth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-773173
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; Ta2Co4O9; Co-O-Ta
OSTI Identifier:
1301630
DOI:
10.17188/1301630

Citation Formats

The Materials Project. Materials Data on Ta2Co4O9 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1301630.
The Materials Project. Materials Data on Ta2Co4O9 by Materials Project. United States. doi:10.17188/1301630.
The Materials Project. 2014. "Materials Data on Ta2Co4O9 by Materials Project". United States. doi:10.17188/1301630. https://www.osti.gov/servlets/purl/1301630. Pub date:Thu May 08 00:00:00 EDT 2014
@article{osti_1301630,
title = {Materials Data on Ta2Co4O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta2Co4O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.29 Å. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.86–2.29 Å. In the third Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.86–2.30 Å. In the fourth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.29 Å. In the fifth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.29 Å. In the sixth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.28 Å. In the seventh Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.29 Å. In the eighth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.29 Å. There are sixteen inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Co–O bond distances ranging from 2.03–2.29 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Co–O bond distances ranging from 2.03–2.29 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Co–O bond distances ranging from 2.02–2.31 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Co–O bond distances ranging from 2.02–2.32 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Co–O bond distances ranging from 2.02–2.32 Å. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Co–O bond distances ranging from 2.02–2.32 Å. In the seventh Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Co–O bond distances ranging from 2.06–2.24 Å. In the eighth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Co–O bond distances ranging from 2.05–2.22 Å. In the ninth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Co–O bond distances ranging from 2.03–2.29 Å. In the tenth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Co–O bond distances ranging from 2.04–2.29 Å. In the eleventh Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Co–O bond distances ranging from 2.02–2.32 Å. In the twelfth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Co–O bond distances ranging from 2.02–2.32 Å. In the thirteenth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Co–O bond distances ranging from 2.02–2.32 Å. In the fourteenth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Co–O bond distances ranging from 2.02–2.32 Å. In the fifteenth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Co–O bond distances ranging from 2.05–2.21 Å. In the sixteenth Co2+ site, Co2+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Co–O bond distances ranging from 2.05–2.23 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the second O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the ninth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the seventeenth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the twentieth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the twenty-seventh O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Co2+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Co2+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Co2+ atoms. In the thirty-fifth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids. In the thirty-sixth O2- site, O2- is bonded to two Ta5+ and two Co2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Co2 trigonal pyramids.},
doi = {10.17188/1301630},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {5}
}

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