Materials Data on K14In4O13 by Materials Project

Abstract

K14In4O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.59–2.79 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.10 Å. In the third K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.04 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.92 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.25 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.06 Å. In the seventh K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.27 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four O2- atoms to form corner-sharing InO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.08–2.15 Å. In the second In3+ site, In3+ is bonded to four O2- atoms to form corner-sharing InO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.06–2.12 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one In3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five K1+ and one In3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two In3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one In3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one In3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one In3+ atom. In the seventh O2- site, O2- is bonded in an octahedral geometry to four K1+ and two equivalent In3+ atoms.