U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca3Ta2O8 by Materials Project
Abstract
Ca3Ta2O8 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one CaO4 tetrahedra, edges with four equivalent TaO6 octahedra, and edges with three equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–39°. There are a spread of Ca–O bond distances ranging from 2.22–2.63 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.51 Å) and four longer (2.60 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to four equivalent O2- atoms to form CaO4 tetrahedra that share corners with eight equivalent TaO6 octahedra and corners with four equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 64–65°. All Ca–O bond lengths are 2.18 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, corners with two equivalent CaO4 tetrahedra, an edgeedge with one TaO6 octahedra,more »
- 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:
- 1298689
- Report Number(s):
- mp-769266
- 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; Ca3Ta2O8; Ca-O-Ta
Citation Formats
The Materials Project. Materials Data on Ca3Ta2O8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1298689.
The Materials Project. Materials Data on Ca3Ta2O8 by Materials Project. United States. https://doi.org/10.17188/1298689
The Materials Project. 2020.
"Materials Data on Ca3Ta2O8 by Materials Project". United States. https://doi.org/10.17188/1298689. https://www.osti.gov/servlets/purl/1298689.
@article{osti_1298689,
title = {Materials Data on Ca3Ta2O8 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3Ta2O8 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one CaO4 tetrahedra, edges with four equivalent TaO6 octahedra, and edges with three equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–39°. There are a spread of Ca–O bond distances ranging from 2.22–2.63 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.51 Å) and four longer (2.60 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to four equivalent O2- atoms to form CaO4 tetrahedra that share corners with eight equivalent TaO6 octahedra and corners with four equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 64–65°. All Ca–O bond lengths are 2.18 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, corners with two equivalent CaO4 tetrahedra, an edgeedge with one TaO6 octahedra, and edges with four equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ta–O bond distances ranging from 1.91–2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ta5+ atom. In the second O2- site, O2- is bonded to two Ca2+ and two equivalent Ta5+ atoms to form a mixture of distorted corner and edge-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 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms.},
doi = {10.17188/1298689},
url = {https://www.osti.gov/biblio/1298689},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}