Materials Data on KBOF2 by Materials Project

Abstract

KBOF2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to two O2- and eight F1- atoms. There are one shorter (2.79 Å) and one longer (3.02 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.75–3.11 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to two O2- and seven F1- atoms. There are one shorter (2.69 Å) and one longer (2.74 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.67–3.08 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to three O2- and six F1- atoms. There are a spread of K–O bond distances ranging from 2.76–3.07 Å. There are a spread of K–F bond distances ranging from 2.77–3.10 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to two O2- and two F1- atoms to form corner-sharing BO2F2 tetrahedra. Both B–O bond lengths are 1.43 Å. Both B–F bond lengths are 1.48 Å. In the second B3+ site, B3+ is bonded to two O2- and two F1- atoms to form corner-sharing BO2F2 tetrahedra. There is one shorter (1.43 Å) and one longer (1.44 Å) B–O bond length. There is one shorter (1.48 Å) and one longer (1.49 Å) B–F bond length. In the third B3+ site, B3+ is bonded to two O2- and two F1- atoms to form corner-sharing BO2F2 tetrahedra. Both B–O bond lengths are 1.43 Å. Both B–F bond lengths are 1.48 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to three K1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one B3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one B3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one B3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one B3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one B3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to three K1+ and one B3+ atom.