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Materials Data on KF5 by Materials Project

(KF4)2F2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional and consists of four hydrofluoric acid molecules and one KF4 framework. In the KF4 framework, K is bonded in a 8-coordinate geometry to eight equivalent F atoms. There are four shorter (2.69 Å) and four longer (2.74 Å) K–F bond lengths. F is bonded in a water-like geometry to two equivalent K atoms.

36 MATERIALS SCIENCE↗

Materials Data on K2HfF6 by Materials Project

K2HfF6 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are two shorter (2.51 Å) and one longer (2.81 Å) K–F bond lengths. In the second 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 2.74–3.09 Å. In the third K1+ site, K1+ is bonded in a 2-coordinate geometry to two F1- atoms. There are one shorter (2.45 Å) and one longer (2.53 Å) K–F bond lengths. In the fourth K1+ site, K1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are one shorter (2.39 Å) and two longer (2.54 Å) K–F bond lengths. 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 2.65–3.27 Å. In the sixth 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 2.46–2.88 Å. In the seventh K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with two equivalent KF12 cuboctahedra, corners with two equivalent KF5 square pyramids, and faces with four HfF6 octahedra. There are a spread of K–F bond distances ranging from 2.97–3.31 Å. In the eighth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.77–3.36 Å. In the ninth K1+ site, K1+ is bonded in a 2-coordinate geometry to five F1- atoms. There are a spread of K–F bond distances ranging from 2.44–3.11 Å. In the tenth 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 2.67–3.25 Å. In the eleventh K1+ site, K1+ is bonded to five F1- atoms to form distorted KF5 square pyramids that share corners with two equivalent KF12 cuboctahedra and corners with four HfF6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of K–F bond distances ranging from 2.37–2.82 Å. In the twelfth K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of K–F bond distances ranging from 2.84–3.33 Å. There are six inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six F1- atoms to form HfF6 octahedra that share corners with three HfF6 octahedra and corners with two equivalent KF5 square pyramids. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Hf–F bond distances ranging from 1.94–2.08 Å. In the second Hf4+ site, Hf4+ is bonded to six F1- atoms to form distorted corner-sharing HfF6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Hf–F bond distances ranging from 1.93–2.26 Å. In the third Hf4+ site, Hf4+ is bonded to six F1- atoms to form HfF6 octahedra that share a cornercorner with one HfF6 octahedra and a faceface with one KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Hf–F bond distances ranging from 1.95–2.24 Å. In the fourth Hf4+ site, Hf4+ is bonded to six F1- atoms to form corner-sharing HfF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Hf–F bond distances ranging from 1.96–2.20 Å. In the fifth Hf4+ site, Hf4+ is bonded to six F1- atoms to form HfF6 octahedra that share faces with two equivalent KF12 cuboctahedra. There are a spread of Hf–F bond distances ranging from 1.99–2.02 Å. In the sixth Hf4+ site, Hf4+ is bonded to six F1- atoms to form HfF6 octahedra that share a cornercorner with one HfF6 octahedra, corners with two equivalent KF5 square pyramids, and a faceface with one KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Hf–F bond distances ranging from 1.94–2.23 Å. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Hf4+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to two Hf4+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two K1+ and one Hf4+ atom. In the fourth F1- site, F1- is bonded in a rectangular see-saw-like geometry to four K1+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two K1+ and one Hf4+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Hf4+ atom. In the seventh F1- site, F1- is bonded in a distorted linear geometry to two K1+ atoms. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Hf4+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Hf4+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Hf4+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Hf4+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Hf4+ atom. In the thirteenth F1- site, F1- is bonded in a distorted linear geometry to one K1+ and two Hf4+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Hf4+ atom. In the fifteenth F1- site, F1- is bonded in a distorted single-bond geometry to two K1+ and one Hf4+ atom. In the sixteenth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Hf4+ atom. In the seventeenth F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Hf4+ atom. In the eighteenth F1- site, F1- is bonded in a 2-coordinate geometry to three K1+ and one Hf4+ atom. In the nineteenth F1- site, F1- is bonded in a 2-coordinate geometry to three K1+ and one Hf4+ atom. In the twentieth F1- site, F1- is bonded in a distorted linear geometry to four K1+ atoms. In the twenty-first F1- site, F1- is bonded in a 2-coordinate geometry to three K1+ and one Hf4+ atom. In the twenty-second F1- site, F1- is bonded in a linear geometry to one K1+ and two Hf4+ atoms. In the twenty-third F1- site, F1- is bonded in a distorted single-bond geometry to two K1+ and one Hf4+ atom. In the twenty-fourth F1- site, F1- is bonded in a distorted single-bond geometry to two K1+ and one Hf4+ atom.

36 MATERIALS SCIENCE↗

Materials Data on K2Bi3F11 by Materials Project

K2Bi3F11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five F1- atoms to form distorted KF5 trigonal bipyramids that share corners with three equivalent KF7 hexagonal pyramids and corners with six equivalent KF5 trigonal bipyramids. There are a spread of K–F bond distances ranging from 2.47–2.77 Å. In the second K1+ site, K1+ is bonded to seven F1- atoms to form distorted KF7 hexagonal pyramids that share corners with three equivalent KF5 trigonal bipyramids and edges with six equivalent KF7 hexagonal pyramids. There are a spread of K–F bond distances ranging from 2.77–2.91 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Bi–F bond distances ranging from 2.21–2.68 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Bi–F bond distances ranging from 2.14–2.79 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Bi–F bond distances ranging from 2.18–2.61 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Bi3+ atoms. In the second F1- site, F1- is bonded to three equivalent K1+ and one Bi3+ atom to form distorted FK3Bi tetrahedra that share corners with six equivalent FK3Bi tetrahedra and corners with three equivalent FK4 trigonal pyramids. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Bi3+ atoms. In the fourth F1- site, F1- is bonded to four K1+ atoms to form FK4 trigonal pyramids that share corners with three equivalent FK3Bi tetrahedra and corners with six equivalent FK4 trigonal pyramids. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Bi3+ atom. 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 1-coordinate geometry to one K1+ and two equivalent Bi3+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Bi3+ atoms. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms. In the tenth F1- site, F1- is bonded in a bent 120 degrees geometry to two Bi3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗