Materials Data on K(TeO3)2 by Materials Project
K(TeO3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.94–3.16 Å. In the second K site, K is bonded in a 1-coordinate geometry to three O atoms. There are one shorter (2.54 Å) and two longer (2.91 Å) K–O bond lengths. There are five inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There is two shorter (1.83 Å) and four longer (2.05 Å) Te–O bond length. In the second Te site, Te is bonded to five O atoms to form corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 40–62°. There are a spread of Te–O bond distances ranging from 1.96–2.28 Å. In the third Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with four equivalent TeO6 octahedra and corners with two equivalent TeO5 square pyramids. The corner-sharing octahedral tilt angles are 46°. All Te–O bond lengths are 1.95 Å. In the fourth Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with four TeO6 octahedra and corners with two equivalent TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Te–O bond distances ranging from 1.94–1.99 Å. In the fifth Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with four TeO6 octahedra and corners with two equivalent TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Te–O bond distances ranging from 1.90–2.01 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Te atoms. In the second O site, O is bonded in a 2-coordinate geometry to one K and two Te atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one K and one Te atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K and two equivalent Te atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Te atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one K and two Te atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two K and two Te atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Te atoms.
- 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:
- 1272285
- Report Number(s):
- mp-561973
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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