Materials Data on CaY3Ti4O12 by Materials Project
Abstract
CaY3Ti4O12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.77 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.74 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.70 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.66 Å. There are two inequivalent Ti+3.25+ sites. In the first Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–36°. There are a spread of Ti–O bond distances ranging from 2.01–2.05 Å. In the second Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–36°. There are a spread of Ti–O bondmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1227117
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; CaY3Ti4O12; Ca-O-Ti-Y
- OSTI Identifier:
- 1753252
- DOI:
- https://doi.org/10.17188/1753252
Citation Formats
The Materials Project. Materials Data on CaY3Ti4O12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1753252.
The Materials Project. Materials Data on CaY3Ti4O12 by Materials Project. United States. doi:https://doi.org/10.17188/1753252
The Materials Project. 2020.
"Materials Data on CaY3Ti4O12 by Materials Project". United States. doi:https://doi.org/10.17188/1753252. https://www.osti.gov/servlets/purl/1753252. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1753252,
title = {Materials Data on CaY3Ti4O12 by Materials Project},
author = {The Materials Project},
abstractNote = {CaY3Ti4O12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.77 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.74 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.70 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.66 Å. There are two inequivalent Ti+3.25+ sites. In the first Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–36°. There are a spread of Ti–O bond distances ranging from 2.01–2.05 Å. In the second Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–36°. There are a spread of Ti–O bond distances ranging from 1.99–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Ti+3.25+ atoms to form distorted OCaYTi2 tetrahedra that share corners with two equivalent OCaYTi2 tetrahedra and corners with two equivalent OY2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Ti+3.25+ atoms to form distorted OCaYTi2 tetrahedra that share corners with two equivalent OCaYTi2 tetrahedra and corners with two equivalent OY2Ti2 trigonal pyramids. In the third O2- site, O2- is bonded to two Y3+ and two equivalent Ti+3.25+ atoms to form distorted OY2Ti2 trigonal pyramids that share corners with two equivalent OCaYTi2 tetrahedra and corners with two equivalent OY2Ti2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Y3+ and two equivalent Ti+3.25+ atoms to form distorted OY2Ti2 trigonal pyramids that share corners with two equivalent OCaYTi2 tetrahedra and corners with two equivalent OY2Ti2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Y3+, and two Ti+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Y3+ and two Ti+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Y3+, and two Ti+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Y3+, and two Ti+3.25+ atoms.},
doi = {10.17188/1753252},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}