Materials Data on Cd2(TeO3)3 by Materials Project
Cd2Te3O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.32–2.54 Å. In the second Cd2+ site, Cd2+ is bonded to seven O2- atoms to form distorted CdO7 pentagonal bipyramids that share corners with two equivalent TeO6 octahedra and an edgeedge with one CdO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Cd–O bond distances ranging from 2.32–2.59 Å. There are three inequivalent Te+4.67+ sites. In the first Te+4.67+ site, Te+4.67+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent CdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Te–O bond distances ranging from 1.89–2.03 Å. In the second Te+4.67+ site, Te+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.63 Å. In the third Te+4.67+ site, Te+4.67+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–1.94 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+ and two Te+4.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Te+4.67+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te+4.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te+4.67+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+ and two Te+4.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Te+4.67+ atom. In the eighth O2- site, O2- is bonded to three Cd2+ and one Te+4.67+ atom to form a mixture of distorted edge and corner-sharing OCd3Te tetrahedra. In the ninth O2- site, O2- is bonded to three Cd2+ and one Te+4.67+ atom to form a mixture of distorted edge and corner-sharing OCd3Te tetrahedra.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1205282
- Report Number(s):
- mp-30941
- Country of Publication:
- United States
- Language:
- English
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