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Title: Materials Data on KCo2As2HO8 by Materials Project

Abstract

KCo2As2HO8 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to two equivalent H1+ and eight O2- atoms. Both K–H bond lengths are 2.86 Å. There are a spread of K–O bond distances ranging from 2.86–3.34 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to two equivalent H1+ and ten O2- atoms. Both K–H bond lengths are 2.87 Å. There are a spread of K–O bond distances ranging from 2.83–3.43 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six AsO4 tetrahedra and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.05–2.19 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six AsO4 tetrahedra and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.04–2.16 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to fourmore » O2- atoms to form AsO4 tetrahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of As–O bond distances ranging from 1.72–1.77 Å. H1+ is bonded in a distorted linear geometry to two K1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Co2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one As5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Co2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Co2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Co2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one As5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Co2+, and one As5+ atom.« less

Publication Date:
Other Number(s):
mp-746371
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; KCo2As2HO8; As-Co-H-K-O
OSTI Identifier:
1288442
DOI:
https://doi.org/10.17188/1288442

Citation Formats

The Materials Project. Materials Data on KCo2As2HO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288442.
The Materials Project. Materials Data on KCo2As2HO8 by Materials Project. United States. doi:https://doi.org/10.17188/1288442
The Materials Project. 2020. "Materials Data on KCo2As2HO8 by Materials Project". United States. doi:https://doi.org/10.17188/1288442. https://www.osti.gov/servlets/purl/1288442. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1288442,
title = {Materials Data on KCo2As2HO8 by Materials Project},
author = {The Materials Project},
abstractNote = {KCo2As2HO8 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to two equivalent H1+ and eight O2- atoms. Both K–H bond lengths are 2.86 Å. There are a spread of K–O bond distances ranging from 2.86–3.34 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to two equivalent H1+ and ten O2- atoms. Both K–H bond lengths are 2.87 Å. There are a spread of K–O bond distances ranging from 2.83–3.43 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six AsO4 tetrahedra and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.05–2.19 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six AsO4 tetrahedra and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.04–2.16 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of As–O bond distances ranging from 1.72–1.77 Å. H1+ is bonded in a distorted linear geometry to two K1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Co2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one As5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Co2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Co2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Co2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one As5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Co2+, and one As5+ atom.},
doi = {10.17188/1288442},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}