Materials Data on Ca2ZrTi(GeO5)2 by Materials Project
Abstract
Ca2ZrTi(GeO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.71 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Zr–O bond distances ranging from 2.06–2.15 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ti–O bond distances ranging from 1.89–2.09 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There is two shorter (1.77 Å) and two longer (1.78 Å) Ge–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zr4+, and one Ge4+ atom.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1227737
- 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; Ca2ZrTi(GeO5)2; Ca-Ge-O-Ti-Zr
- OSTI Identifier:
- 1714857
- DOI:
- https://doi.org/10.17188/1714857
Citation Formats
The Materials Project. Materials Data on Ca2ZrTi(GeO5)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1714857.
The Materials Project. Materials Data on Ca2ZrTi(GeO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1714857
The Materials Project. 2020.
"Materials Data on Ca2ZrTi(GeO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1714857. https://www.osti.gov/servlets/purl/1714857. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1714857,
title = {Materials Data on Ca2ZrTi(GeO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2ZrTi(GeO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.71 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Zr–O bond distances ranging from 2.06–2.15 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ti–O bond distances ranging from 1.89–2.09 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There is two shorter (1.77 Å) and two longer (1.78 Å) Ge–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zr4+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ti4+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Zr4+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Zr4+, and one Ti4+ atom.},
doi = {10.17188/1714857},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}