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Title: Materials Data on CsK2Ho(PO4)2 by Materials Project

Abstract

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 bondedmore » 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.« less

Publication Date:
Other Number(s):
mp-573324
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CsK2Ho(PO4)2; Cs-Ho-K-O-P
OSTI Identifier:
1276486
DOI:
10.17188/1276486

Citation Formats

The Materials Project. Materials Data on CsK2Ho(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276486.
The Materials Project. Materials Data on CsK2Ho(PO4)2 by Materials Project. United States. doi:10.17188/1276486.
The Materials Project. 2020. "Materials Data on CsK2Ho(PO4)2 by Materials Project". United States. doi:10.17188/1276486. https://www.osti.gov/servlets/purl/1276486. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1276486,
title = {Materials Data on CsK2Ho(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1276486},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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