DOI: 10.17188/1281940
title: Materials Data on K8Ti5P2(O4F11)2 by Materials Project

description: K8Ti5P2(O4F11)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.56–3.28 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.55–3.06 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.69–2.97 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to one O2- and eight F1- atoms. The K–O bond length is 2.91 Å. There are a spread of K–F bond distances ranging from 2.79–3.30 Å. In the fifth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.75–2.92 Å. In the sixth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.65–3.09 Å. In the seventh K1+ site, K1+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The K–O bond length is 3.05 Å. There are a spread of K–F bond distances ranging from 2.76–2.92 Å. In the eighth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- and six F1- atoms. There are a spread of K–O bond distances ranging from 3.06–3.39 Å. There are a spread of K–F bond distances ranging from 2.61–3.04 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to three O2- and three F1- atoms to form TiO3F3 octahedra that share corners with three PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.96–1.98 Å. There are a spread of Ti–F bond distances ranging from 1.84–1.91 Å. In the second Ti4+ site, Ti4+ is bonded to two O2- and four F1- atoms to form TiO2F4 octahedra that share corners with two PO4 tetrahedra. There is one shorter (1.96 Å) and one longer (1.98 Å) Ti–O bond length. There are a spread of Ti–F bond distances ranging from 1.88–1.91 Å. In the third Ti4+ site, Ti4+ is bonded to one O2- and five F1- atoms to form TiOF5 octahedra that share a cornercorner with one PO4 tetrahedra. The Ti–O bond length is 2.01 Å. There are a spread of Ti–F bond distances ranging from 1.87–1.90 Å. In the fourth Ti4+ site, Ti4+ is bonded to one O2- and five F1- atoms to form TiOF5 octahedra that share a cornercorner with one PO4 tetrahedra. The Ti–O bond length is 1.99 Å. There are a spread of Ti–F bond distances ranging from 1.86–1.91 Å. In the fifth Ti4+ site, Ti4+ is bonded to one O2- and five F1- atoms to form TiOF5 octahedra that share a cornercorner with one PO4 tetrahedra. The Ti–O bond length is 1.95 Å. There are a spread of Ti–F bond distances ranging from 1.89–1.93 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 26–36°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom. There are twenty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and one Ti4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two K1+ and one Ti4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Ti4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Ti4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Ti4+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Ti4+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Ti4+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Ti4+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Ti4+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Ti4+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to two K1+ and one Ti4+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Ti4+ atom. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Ti4+ atom. In the fourteenth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Ti4+ atom. In the fifteenth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Ti4+ atom. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Ti4+ atom. In the seventeenth F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Ti4+ atom. In the eighteenth F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Ti4+ atom. In the nineteenth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Ti4+ atom. In the twentieth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Ti4+ atom. In the twenty-first F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Ti4+ atom. In the twenty-second F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Ti4+ atom.