Materials Data on Rb2Na3InO4 by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1262089· OSTI ID:1262089

Rb2Na3InO4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 3.08–3.27 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.06 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 two equivalent NaO4 tetrahedra, corners with two equivalent InO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.37–2.43 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 InO4 tetrahedra, corners with four equivalent NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.43 Å) Na–O bond lengths. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, edges with two equivalent NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of In–O bond distances ranging from 2.10–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Rb1+, three Na1+, and one In3+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to three Rb1+, three Na1+, and one In3+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to three Rb1+, three Na1+, and one In3+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1262089
• Report Number(s): mp-504851
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-Na-O-Rb
Rb2Na3InO4
crystal structure