U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaCuAs2O7 by Materials Project
Abstract
CaCuAs2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.86 Å. Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with five AsO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.40 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 two equivalent CuO5 square pyramids and a cornercorner with one AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.70–1.81 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CuO5 square pyramids and a cornercorner with one AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.79 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu2+, and one As5+ atom. In the second O2- site, O2- is bonded in amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-6203
- 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; CaCuAs2O7; As-Ca-Cu-O
- OSTI Identifier:
- 1278020
- DOI:
- https://doi.org/10.17188/1278020
Citation Formats
The Materials Project. Materials Data on CaCuAs2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1278020.
The Materials Project. Materials Data on CaCuAs2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1278020
The Materials Project. 2020.
"Materials Data on CaCuAs2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1278020. https://www.osti.gov/servlets/purl/1278020. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1278020,
title = {Materials Data on CaCuAs2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {CaCuAs2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.86 Å. Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with five AsO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.40 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 two equivalent CuO5 square pyramids and a cornercorner with one AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.70–1.81 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CuO5 square pyramids and a cornercorner with one AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.79 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cu2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Cu2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cu2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Cu2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms.},
doi = {10.17188/1278020},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}