Materials Data on K2Na3InO4 by Materials Project
K2Na3InO4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.15 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent InO4 tetrahedra, corners with eight equivalent NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, edges with two equivalent KO6 octahedra, edges with two equivalent NaO4 tetrahedra, edges with two equivalent InO4 tetrahedra, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of K–O bond distances ranging from 2.83–2.97 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent KO6 octahedra, corners with two equivalent NaO4 tetrahedra, corners with two equivalent InO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one KO6 octahedra, an edgeedge with one NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of Na–O bond distances ranging from 2.33–2.41 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent KO6 octahedra, corners with two equivalent InO4 tetrahedra, corners with four equivalent NaO4 tetrahedra, edges with two equivalent KO6 octahedra, an edgeedge with one InO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Na–O bond distances ranging from 2.25–2.52 Å. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with two equivalent KO6 octahedra, corners with four equivalent NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, edges with two equivalent KO6 octahedra, edges with two equivalent NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of In–O bond distances ranging from 2.09–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three K1+, three Na1+, and one In3+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to three K1+, three Na1+, and one In3+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to three K1+, three Na1+, 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:
- 1262148
- Report Number(s):
- mp-504962
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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