Materials Data on In3Sb5O12 by Materials Project
In3Sb5O12 crystallizes in the trigonal R3m space group. The structure is three-dimensional. In3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of In–O bond distances ranging from 2.19–2.60 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.03 Å) and three longer (2.70 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.72 Å. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.16 Å) Sb–O bond lengths. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.17 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent In3+ and two Sb3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent In3+ and two Sb3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent In3+ and two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent In3+ and two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent In3+ and two Sb3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent In3+ and two Sb3+ 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:
- 1202710
- Report Number(s):
- mp-28617
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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