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Title: Materials Data on Ca2Ta2CuO8 by Materials Project

Abstract

Ca2Ta2CuO8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.57 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.83 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted edge-sharing TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.88–2.27 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted edge-sharing TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.87–2.28 Å. Cu2+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.20 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu2+ atom. In the second O2- site, O2- is bonded in amore » distorted trigonal planar geometry to two Ta5+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded to three Ca2+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OCa3Ta trigonal pyramids. In the eighth O2- site, O2- is bonded to three Ca2+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OCa3Ta trigonal pyramids.« less

Publication Date:
Other Number(s):
mvc-2427
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; Ca2Ta2CuO8; Ca-Cu-O-Ta
OSTI Identifier:
1320183
DOI:
https://doi.org/10.17188/1320183

Citation Formats

The Materials Project. Materials Data on Ca2Ta2CuO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1320183.
The Materials Project. Materials Data on Ca2Ta2CuO8 by Materials Project. United States. doi:https://doi.org/10.17188/1320183
The Materials Project. 2020. "Materials Data on Ca2Ta2CuO8 by Materials Project". United States. doi:https://doi.org/10.17188/1320183. https://www.osti.gov/servlets/purl/1320183. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1320183,
title = {Materials Data on Ca2Ta2CuO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2Ta2CuO8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.57 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.83 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted edge-sharing TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.88–2.27 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted edge-sharing TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.87–2.28 Å. Cu2+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.20 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded to three Ca2+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OCa3Ta trigonal pyramids. In the eighth O2- site, O2- is bonded to three Ca2+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OCa3Ta trigonal pyramids.},
doi = {10.17188/1320183},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}