Materials Data on Ho4BClO7 by Materials Project
Ho4BO7Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.22–2.35 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Ho–O bond distances ranging from 2.26–2.38 Å. The Ho–Cl bond length is 2.96 Å. In the third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.25–2.76 Å. In the fourth Ho3+ site, Ho3+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Ho–O bond distances ranging from 2.20–2.34 Å. The Ho–Cl bond length is 2.88 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of distorted corner and edge-sharing OHo4 tetrahedra. In the second O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of corner and edge-sharing OHo4 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ho3+ and one B3+ atom. In the sixth O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of corner and edge-sharing OHo4 tetrahedra. In the seventh O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of corner and edge-sharing OHo4 tetrahedra. Cl1- is bonded in a 2-coordinate geometry to two Ho3+ atoms.