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Title: Materials Data on Ca4Ta2O9 by Materials Project

Abstract

Ca3(CaTa2)O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are two shorter (2.28 Å) and four longer (2.32 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of Ca–O bond distances ranging from 2.29–2.31 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 2.36–2.81 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.97 Å. In the fifth 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 2.30–2.90 Å. There are two inequivalent Ta5+ sites. In the first Ta5+more » site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three CaO6 octahedra and corners with three TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–42°. There are a spread of Ta–O bond distances ranging from 1.92–2.16 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three CaO6 octahedra and corners with three TaO6 octahedra. The corner-sharing octahedra tilt angles range from 30–39°. There are a spread of Ta–O bond distances ranging from 1.94–2.15 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to two Ca2+ and two Ta5+ atoms to form distorted corner-sharing OCa2Ta2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+ and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Ta5+ atom. In the seventh O2- site, O2- is bonded to three Ca2+ and one Ta5+ atom to form distorted corner-sharing OCa3Ta tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ta5+ atoms.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1298712
Report Number(s):
mp-769317
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Ca4Ta2O9; Ca-O-Ta

Citation Formats

The Materials Project. Materials Data on Ca4Ta2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298712.
The Materials Project. Materials Data on Ca4Ta2O9 by Materials Project. United States. https://doi.org/10.17188/1298712
The Materials Project. 2020. "Materials Data on Ca4Ta2O9 by Materials Project". United States. https://doi.org/10.17188/1298712. https://www.osti.gov/servlets/purl/1298712.
@article{osti_1298712,
title = {Materials Data on Ca4Ta2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3(CaTa2)O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are two shorter (2.28 Å) and four longer (2.32 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of Ca–O bond distances ranging from 2.29–2.31 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 2.36–2.81 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.97 Å. In the fifth 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 2.30–2.90 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three CaO6 octahedra and corners with three TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–42°. There are a spread of Ta–O bond distances ranging from 1.92–2.16 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three CaO6 octahedra and corners with three TaO6 octahedra. The corner-sharing octahedra tilt angles range from 30–39°. There are a spread of Ta–O bond distances ranging from 1.94–2.15 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to two Ca2+ and two Ta5+ atoms to form distorted corner-sharing OCa2Ta2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+ and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Ta5+ atom. In the seventh O2- site, O2- is bonded to three Ca2+ and one Ta5+ atom to form distorted corner-sharing OCa3Ta tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ta5+ atoms.},
doi = {10.17188/1298712},
url = {https://www.osti.gov/biblio/1298712}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}