Materials Data on Ho2H4CO7 by Materials Project

Abstract

Ho2CH4O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.27–2.45 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.24–2.52 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ho3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ho3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ho3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ho3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ho3+ and one C4+ atom.