Materials Data on HoH6C6Cl3(O3F2)3 by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1757381· OSTI ID:1757381

HoH6(CO3)3(CClF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve chlorodifluoromethane molecules and two HoH6(CO3)3 clusters. In each HoH6(CO3)3 cluster, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.31–2.48 Å. There are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth 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 sixth 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 nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ho3+ and one C3+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Ho3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ho3+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ho3+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one C3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and two H1+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1757381
• Report Number(s): mp-1204761
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cl-F-H-Ho-O
HoH6C6Cl3(O3F2)3
crystal structure