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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KBiF4 by Materials Project

KBiF4 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are two shorter (2.56 Å) and six longer (2.80 Å) K–F bond lengths. Bi3+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are six shorter (2.37 Å) and two longer (2.56 Å) Bi–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent K1+ atoms to form FK4 tetrahedra that share corners with sixteen FK4 tetrahedra and edges with six equivalent FK2Bi2 tetrahedra. In the second F1- site, F1- is bonded to two equivalent K1+ and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing FK2Bi2 tetrahedra. In the third F1- site, F1- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing FBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBiF4 by Materials Project

KBiF4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of K–F bond distances ranging from 2.51–2.71 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of K–F bond distances ranging from 2.62–2.91 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.12–2.90 Å. In the second Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Bi–F bond distances ranging from 2.27–2.67 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to four K1+ atoms to form corner-sharing FK4 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two equivalent Bi3+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one K1+ and three equivalent Bi3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two equivalent Bi3+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the eighth F1- site, F1- is bonded to three equivalent K1+ and one Bi3+ atom to form distorted corner-sharing FK3Bi tetrahedra.

36 MATERIALS SCIENCE↗