Materials Data on Ca2HoF7 by Materials Project

Abstract

Ca2HoF7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ca–F bond distances ranging from 2.03–2.82 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ca–F bond distances ranging from 2.28–2.51 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ca–F bond distances ranging from 2.27–2.41 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ca–F bond distances ranging from 2.27–2.42 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.36–2.59 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.28–2.60 Å. There are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ho–F bond distances ranging from 2.15–2.80 Å. In the second Ho3+ site, Ho3+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ho–F bond distances ranging from 2.15–2.78 Å. In the third Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ho–F bond distances ranging from 2.15–2.71 Å. There are twenty-one inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Ca2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ca2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Ca2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ca2+ atoms. In the fifth F1- site, F1- is bonded to three equivalent Ca2+ and one Ho3+ atom to form distorted corner-sharing FCa3Ho tetrahedra. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Ca2+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ca2+ atoms. In the eighth F1- site, F1- is bonded in a trigonal planar geometry to three Ho3+ atoms. In the ninth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Ho3+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent Ho3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ho3+ atoms. In the twelfth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Ho3+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Ho3+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted single-bond geometry to four Ho3+ atoms. In the fifteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Ho3+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to four Ho3+ atoms. In the seventeenth F1- site, F1- is bonded in a 1-coordinate geometry to three Ca2+ atoms. In the eighteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two equivalent Ca2+ and one Ho3+ atom. In the nineteenth F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Ca2+ atoms. In the twentieth F1- site, F1- is bonded to four Ca2+ atoms to form distorted corner-sharing FCa4 trigonal pyramids. In the twenty-first F1- site, F1- is bonded in a rectangular see-saw-like geometry to four Ca2+ atoms.