U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CuAgAs2H3O8 by Materials Project
Abstract
AgCuAs2H3O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag1+ is bonded to six O2- atoms to form distorted AgO6 pentagonal pyramids that share corners with six AsO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are a spread of Ag–O bond distances ranging from 2.51–2.65 Å. Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with five AsO4 tetrahedra, edges with two equivalent AgO6 pentagonal pyramids, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.49 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 three equivalent AgO6 pentagonal pyramids and corners with four equivalent CuO5 square pyramids. There are a spread of As–O bond distances ranging from 1.70–1.79 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent AgO6 pentagonal pyramids and a cornercorner with one CuO5 square pyramid. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are three inequivalent H1+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1213465
- 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; CuAgAs2H3O8; Ag-As-Cu-H-O
- OSTI Identifier:
- 1691104
- DOI:
- https://doi.org/10.17188/1691104
Citation Formats
The Materials Project. Materials Data on CuAgAs2H3O8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1691104.
The Materials Project. Materials Data on CuAgAs2H3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1691104
The Materials Project. 2020.
"Materials Data on CuAgAs2H3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1691104. https://www.osti.gov/servlets/purl/1691104. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1691104,
title = {Materials Data on CuAgAs2H3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {AgCuAs2H3O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag1+ is bonded to six O2- atoms to form distorted AgO6 pentagonal pyramids that share corners with six AsO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are a spread of Ag–O bond distances ranging from 2.51–2.65 Å. Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with five AsO4 tetrahedra, edges with two equivalent AgO6 pentagonal pyramids, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.49 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 three equivalent AgO6 pentagonal pyramids and corners with four equivalent CuO5 square pyramids. There are a spread of As–O bond distances ranging from 1.70–1.79 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent AgO6 pentagonal pyramids and a cornercorner with one CuO5 square pyramid. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.76 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one Cu2+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one As5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one As5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, two equivalent Cu2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one As5+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Cu2+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+, one As5+, and one H1+ atom.},
doi = {10.17188/1691104},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}