Materials Data on KTi16O32 by Materials Project

Abstract

KTi16O32 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a distorted cuboctahedral geometry to two equivalent Ti+3.94+ and ten O2- atoms. Both K–Ti bond lengths are 2.53 Å. There are a spread of K–O bond distances ranging from 2.89–3.16 Å. There are eight inequivalent Ti+3.94+ sites. In the first Ti+3.94+ site, Ti+3.94+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.96–2.54 Å. In the second Ti+3.94+ site, Ti+3.94+ is bonded in a 6-coordinate geometry to one K1+ and five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.96–2.54 Å. In the third Ti+3.94+ site, Ti+3.94+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Ti–O bond distances ranging from 1.50–2.36 Å. In the fourth Ti+3.94+ site, Ti+3.94+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Ti–O bond distances ranging from 1.51–2.35 Å. In the fifth Ti+3.94+ site, Ti+3.94+ is bonded in a distorted linear geometry to three O2- atoms. There are a spread of Ti–O bond distances ranging from 1.48–2.41 Å. In the sixth Ti+3.94+ site, Ti+3.94+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.56 Å. In the seventh Ti+3.94+ site, Ti+3.94+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.97–2.54 Å. In the eighth Ti+3.94+ site, Ti+3.94+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Ti–O bond distances ranging from 1.50–2.38 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ti+3.94+ and one O2- atom. The O–O bond length is 1.73 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.94+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.94+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Ti+3.94+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Ti+3.94+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.94+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.94+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and two Ti+3.94+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.94+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.94+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.94+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Ti+3.94+ and one O2- atom. The O–O bond length is 1.72 Å. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Ti+3.94+, and one O2- atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, two Ti+3.94+, and one O2- atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.94+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.94+ atoms.