Materials Data on CaTeO3 by Materials Project
CaTeO3 crystallizes in the monoclinic P2_1/c 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 edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.32–2.63 Å. In the second 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 2.38–2.81 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.57 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.88 Å) and one longer (1.89 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.91 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.71 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form distorted corner-sharing OCa3Te tetrahedra. In the second O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form distorted corner-sharing OCa3Te trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Te4+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1271262
- Report Number(s):
- mp-560097
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on CaTeO3 by Materials Project
Materials Data on CaTeO3 by Materials Project