Materials Data on Li5Ca9B7O21F2 by Materials Project

Abstract

Li5Ca9B7O21F2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.56 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.51 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.53 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- and two equivalent F1- atoms. There are a spread of Li–O bond distances ranging from 2.35–2.71 Å. Both Li–F bond lengths are 1.82 Å. In the fifth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- and two equivalent F1- atoms. There are a spread of Li–O bond distances ranging from 2.43–2.57 Å. Both Li–F bond lengths are 1.82 Å. There are nine inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form a mixture of distorted corner and edge-sharing CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.35–2.58 Å. The Ca–F bond length is 2.59 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.34–2.51 Å. The Ca–F bond length is 2.64 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.34–2.43 Å. The Ca–F bond length is 2.63 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form a mixture of distorted corner and edge-sharing CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.35–2.56 Å. The Ca–F bond length is 2.56 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form a mixture of distorted corner and edge-sharing CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.33–2.54 Å. The Ca–F bond length is 2.64 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form a mixture of distorted corner and edge-sharing CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.52 Å. The Ca–F bond length is 2.59 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.85 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.56 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.81 Å. There are seven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two Ca2+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLi2Ca2B trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Li1+, two Ca2+, and one B3+ atom to form distorted corner-sharing OLi2Ca2B trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Li1+, two Ca2+, and one B3+ atom to form distorted corner-sharing OLi2Ca2B trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three Ca2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three Ca2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, three Ca2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, three Ca2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three Ca2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three Ca2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded to two Li1+, two equivalent Ca2+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLi2Ca2B trigonal bipyramids. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, three Ca2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two equivalent Ca2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ca2+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, three Ca2+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three Ca2+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ca2+, and one B3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Ca2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Li1+ and three Ca2+ atoms.