DOI: 10.17188/1706024
title: Materials Data on K3Ta4F15 by Materials Project

description: K3Ta4F15 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are one shorter (2.54 Å) and two longer (2.69 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are one shorter (2.51 Å) and two longer (2.61 Å) K–F bond lengths. 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 2.69–2.75 Å. In the fourth 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 2.74–2.95 Å. In the fifth 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 2.69–2.95 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 2.64–2.80 Å. There are eight inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedra tilt angles range from 4–35°. There are a spread of Ta–F bond distances ranging from 1.99–2.10 Å. In the second Ta3+ site, Ta3+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedra tilt angles range from 2–36°. There are a spread of Ta–F bond distances ranging from 2.06–2.16 Å. In the third Ta3+ site, Ta3+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedra tilt angles range from 2–36°. There are a spread of Ta–F bond distances ranging from 2.02–2.11 Å. In the fourth Ta3+ site, Ta3+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedra tilt angles range from 3–28°. There are a spread of Ta–F bond distances ranging from 2.01–2.09 Å. In the fifth Ta3+ site, Ta3+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedra tilt angles range from 4–43°. There are a spread of Ta–F bond distances ranging from 2.07–2.12 Å. In the sixth Ta3+ site, Ta3+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedra tilt angles range from 2–28°. There are a spread of Ta–F bond distances ranging from 2.03–2.11 Å. In the seventh Ta3+ site, Ta3+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedra tilt angles range from 2–43°. There are a spread of Ta–F bond distances ranging from 2.07–2.14 Å. In the eighth Ta3+ site, Ta3+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ta–F bond distances ranging from 2.05–2.11 Å. There are thirty inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one K1+ and one Ta3+ atom. In the second F1- site, F1- is bonded to three K1+ and one Ta3+ atom to form a mixture of distorted edge and corner-sharing FK3Ta tetrahedra. In the third F1- site, F1- is bonded in a linear geometry to two Ta3+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Ta3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ta3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ta3+ atoms. In the seventh F1- site, F1- is bonded in a linear geometry to two Ta3+ atoms. In the eighth F1- site, F1- is bonded to three K1+ and one Ta3+ atom to form a mixture of distorted edge and corner-sharing FK3Ta tetrahedra. In the ninth F1- site, F1- is bonded to three K1+ and one Ta3+ atom to form a mixture of distorted edge and corner-sharing FK3Ta tetrahedra. In the tenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one Ta3+ atom. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to two Ta3+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ta3+ atoms. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Ta3+ atom. In the fourteenth F1- site, F1- is bonded in a linear geometry to two Ta3+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ta3+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one Ta3+ atom. In the seventeenth F1- site, F1- is bonded in a linear geometry to two Ta3+ atoms. In the eighteenth F1- site, F1- is bonded to three K1+ and one Ta3+ atom to form a mixture of distorted edge and corner-sharing FK3Ta tetrahedra. In the nineteenth F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Ta3+ atom. In the twentieth F1- site, F1- is bonded in a linear geometry to two Ta3+ atoms. In the twenty-first F1- site, F1- is bonded to three K1+ and one Ta3+ atom to form a mixture of distorted edge and corner-sharing FK3Ta tetrahedra. In the twenty-second F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Ta3+ atom. In the twenty-third F1- site, F1- is bonded in a linear geometry to two equivalent Ta3+ atoms. In the twenty-fourth F1- site, F1- is bonded in a linear geometry to two equivalent Ta3+ atoms. In the twenty-fifth F1- site, F1- is bonded in a linear geometry to two equivalent Ta3+ atoms. In the twenty-sixth F1- site, F1- is bonded in a linear geometry to two equivalent Ta3+ atoms. In the twenty-seventh F1- site, F1- is bonded in a linear geometry to two equivalent Ta3+ atoms. In the twenty-eighth F1- site, F1- is bonded in a linear geometry to two equivalent Ta3+ atoms. In the twenty-ninth F1- site, F1- is bonded in a linear geometry to two equivalent Ta3+ atoms. In the thirtieth F1- site, F1- is bonded in a linear geometry to two equivalent Ta3+ atoms.