U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Co7CuAs4(HO5)4 by Materials Project
Abstract
Co7CuAs4(HO5)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four AsO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, corners with three CoO5 trigonal bipyramids, and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.08–2.26 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four AsO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, corners with three CoO5 trigonal bipyramids, and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.08–2.29 Å. In the third Co2+ site, Co2+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with four CoO6 octahedra, corners with four AsO4 tetrahedra, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Co–O bond distances ranging from 2.02–2.11 Å. In the fourth Co2+ site, Co2+ is bonded to five O2- atoms to form CoO5more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1226214
- 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; Co7CuAs4(HO5)4; As-Co-Cu-H-O
- OSTI Identifier:
- 1708355
- DOI:
- https://doi.org/10.17188/1708355
Citation Formats
The Materials Project. Materials Data on Co7CuAs4(HO5)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1708355.
The Materials Project. Materials Data on Co7CuAs4(HO5)4 by Materials Project. United States. doi:https://doi.org/10.17188/1708355
The Materials Project. 2020.
"Materials Data on Co7CuAs4(HO5)4 by Materials Project". United States. doi:https://doi.org/10.17188/1708355. https://www.osti.gov/servlets/purl/1708355. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1708355,
title = {Materials Data on Co7CuAs4(HO5)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Co7CuAs4(HO5)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four AsO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, corners with three CoO5 trigonal bipyramids, and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.08–2.26 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four AsO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, corners with three CoO5 trigonal bipyramids, and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.08–2.29 Å. In the third Co2+ site, Co2+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with four CoO6 octahedra, corners with four AsO4 tetrahedra, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Co–O bond distances ranging from 2.02–2.11 Å. In the fourth Co2+ site, Co2+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with four CoO6 octahedra, corners with four AsO4 tetrahedra, and an edgeedge with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Co–O bond distances ranging from 2.01–2.09 Å. In the fifth Co2+ site, Co2+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with four CoO6 octahedra, corners with four AsO4 tetrahedra, and an edgeedge with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Co–O bond distances ranging from 2.02–2.09 Å. Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with four CoO6 octahedra, corners with four AsO4 tetrahedra, and an edgeedge with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Cu–O bond distances ranging from 1.98–2.08 Å. There are four 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, corners with two CoO5 trigonal bipyramids, and corners with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 56–64°. There is three shorter (1.73 Å) and one longer (1.74 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CoO6 octahedra and corners with four CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 56–65°. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CoO6 octahedra, a cornercorner with one CuO5 trigonal bipyramid, and corners with three CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 56–64°. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CoO6 octahedra, a cornercorner with one CuO5 trigonal bipyramid, and corners with three CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. There are four 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Co2+, one Cu2+, 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 trigonal planar geometry to two Co2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Co2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one Cu2+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one Cu2+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Co2+, one Cu2+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Co2+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Co2+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Co2+ and one H1+ atom.},
doi = {10.17188/1708355},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jun 04 00:00:00 EDT 2020},
month = {Thu Jun 04 00:00:00 EDT 2020}
}
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