Materials Data on CsK2Ho(PO4)2 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1276486· OSTI ID:1276486

CsK2Ho(PO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent HoO6 octahedra. There are a spread of Cs–O bond distances ranging from 3.30–3.37 Å. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are one shorter (2.68 Å) and six longer (2.96 Å) K–O bond lengths. Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent CsO12 cuboctahedra. All Ho–O bond lengths are 2.24 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent HoO6 octahedra and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 15–16°. There is one shorter (1.53 Å) and three longer (1.57 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, two equivalent K1+, one Ho3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one K1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, two equivalent K1+, one Ho3+, and one P5+ atom.

• 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: 1276486
• Report Number(s): mp-573324
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cs-Ho-K-O-P
CsK2Ho(PO4)2
crystal structure