Materials Data on Rb4Te8O23 by Materials Project
Rb4Te8O23 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 3.08–3.28 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.07–3.41 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.50 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.37 Å. There are eight inequivalent Te+5.25+ sites. In the first Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–62°. There are a spread of Te–O bond distances ranging from 1.90–2.01 Å. In the second Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with five TeO6 octahedra and a cornercorner with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Te–O bond distances ranging from 2.00–2.57 Å. In the third Te+5.25+ site, Te+5.25+ is bonded to five O2- atoms to form corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Te–O bond distances ranging from 1.86–2.22 Å. In the fourth Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with five TeO6 octahedra and a cornercorner with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. In the fifth Te+5.25+ site, Te+5.25+ is bonded to five O2- atoms to form corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 42–63°. There are a spread of Te–O bond distances ranging from 1.95–2.19 Å. In the sixth Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four TeO5 square pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Te–O bond distances ranging from 1.94–2.00 Å. In the seventh Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four TeO6 octahedra and corners with two TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of Te–O bond distances ranging from 1.91–2.02 Å. In the eighth Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four TeO6 octahedra and corners with two TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of Te–O bond distances ranging from 1.91–2.02 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Te+5.25+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Te+5.25+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Te+5.25+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Te+5.25+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and two Te+5.25+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Te+5.25+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two equivalent Te+5.25+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and two Te+5.25+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Te+5.25+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Te+5.25+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Te+5.25+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two Te+5.25+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two equivalent Te+5.25+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Te+5.25+ 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:
- 1271921
- Report Number(s):
- mp-561228
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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