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Title: Materials Data on Co2As2H8O13 by Materials Project

Abstract

Co2As2H8O13 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four AsO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.96–2.04 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four AsO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.94–2.05 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 four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of As–O bond distances ranging from 1.67–1.77 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of As–O bond distances ranging from 1.66–1.77 Å. There are eight inequivalent H1+ sites.more » In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the seventh 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 (1.68 Å) H–O bond length. In the eighth 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 (1.69 Å) H–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one As5+, one H1+, and one O2- atom. The O–O bond length is 2.36 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one As5+, one H1+, and two equivalent O2- atoms. There are one shorter (2.86 Å) and one longer (2.87 Å) O–O bond lengths. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co4+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co4+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co4+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co4+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Co4+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Co4+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+, one As5+, and one O2- atom. The O–O bond length is 2.82 Å. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Co4+, one As5+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Co4+, one As5+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to four O2- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1226712
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; Co2As2H8O13; As-Co-H-O
OSTI Identifier:
1731809
DOI:
https://doi.org/10.17188/1731809

Citation Formats

The Materials Project. Materials Data on Co2As2H8O13 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1731809.
The Materials Project. Materials Data on Co2As2H8O13 by Materials Project. United States. doi:https://doi.org/10.17188/1731809
The Materials Project. 2019. "Materials Data on Co2As2H8O13 by Materials Project". United States. doi:https://doi.org/10.17188/1731809. https://www.osti.gov/servlets/purl/1731809. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1731809,
title = {Materials Data on Co2As2H8O13 by Materials Project},
author = {The Materials Project},
abstractNote = {Co2As2H8O13 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four AsO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.96–2.04 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four AsO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.94–2.05 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 four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of As–O bond distances ranging from 1.67–1.77 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of As–O bond distances ranging from 1.66–1.77 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the seventh 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 (1.68 Å) H–O bond length. In the eighth 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 (1.69 Å) H–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one As5+, one H1+, and one O2- atom. The O–O bond length is 2.36 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one As5+, one H1+, and two equivalent O2- atoms. There are one shorter (2.86 Å) and one longer (2.87 Å) O–O bond lengths. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co4+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co4+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co4+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co4+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Co4+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Co4+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+, one As5+, and one O2- atom. The O–O bond length is 2.82 Å. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Co4+, one As5+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Co4+, one As5+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to four O2- atoms.},
doi = {10.17188/1731809},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}