Materials Data on Cs2Na3InO4 by Materials Project
Cs2Na3InO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to two equivalent O2- atoms. There are one shorter (3.00 Å) and one longer (3.50 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.29 Å. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent InO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one InO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.45 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.59 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share 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 2.32–2.42 Å. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two Na1+, and one In3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Cs1+, four Na1+, and one In3+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to three Cs1+, three Na1+, and one In3+ atom. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to one Cs1+, three Na1+, and one In3+ atom.