Materials Data on In2(WO4)3 by Materials Project
In2(WO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 19–40°. There are a spread of W–O bond distances ranging from 1.80–1.82 Å. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 22–46°. There are a spread of W–O bond distances ranging from 1.81–1.83 Å. In the third W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 12–39°. There are a spread of W–O bond distances ranging from 1.80–1.82 Å. In the fourth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 18–44°. There is two shorter (1.81 Å) and two longer (1.82 Å) W–O bond length. In the fifth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 13–43°. There is one shorter (1.80 Å) and three longer (1.82 Å) W–O bond length. In the sixth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 14–34°. There is three shorter (1.81 Å) and one longer (1.82 Å) W–O bond length. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.19 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.20 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.13–2.18 Å. In the fourth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.13–2.18 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one W6+ and one In3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one W6+ and one In3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one In3+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one In3+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one In3+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to one W6+ and one In3+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one In3+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the twenty-third O2- site, O2- is bonded in a linear geometry to one W6+ and one In3+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ 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:
- 1284674
- Report Number(s):
- mp-694318
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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