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Title: Materials Data on Co3As2(HO)16 by Materials Project

Abstract

Co3As2(HO)16 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Co3As2(HO)16 sheets oriented in the (0, 1, 0) direction. 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 two equivalent AsO4 tetrahedra. There are two shorter (2.05 Å) and four longer (2.19 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent AsO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.08–2.18 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to onemore » O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.72 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Co2+, one As5+, and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co2+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1213858
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Co3As2(HO)16; As-Co-H-O
OSTI Identifier:
1685133
DOI:
https://doi.org/10.17188/1685133

Citation Formats

The Materials Project. Materials Data on Co3As2(HO)16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685133.
The Materials Project. Materials Data on Co3As2(HO)16 by Materials Project. United States. doi:https://doi.org/10.17188/1685133
The Materials Project. 2020. "Materials Data on Co3As2(HO)16 by Materials Project". United States. doi:https://doi.org/10.17188/1685133. https://www.osti.gov/servlets/purl/1685133. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1685133,
title = {Materials Data on Co3As2(HO)16 by Materials Project},
author = {The Materials Project},
abstractNote = {Co3As2(HO)16 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Co3As2(HO)16 sheets oriented in the (0, 1, 0) direction. 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 two equivalent AsO4 tetrahedra. There are two shorter (2.05 Å) and four longer (2.19 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent AsO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.08–2.18 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.72 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Co2+, one As5+, and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co2+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms.},
doi = {10.17188/1685133},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}