U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaZnAsHO5 by Materials Project
Abstract
CaZnAsHO5 crystallizes in the orthorhombic P2_12_12_1 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 2.34–2.67 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.28 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.74 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Zn2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, two equivalent Zn2+, and one H1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometrymore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-24018
- 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; CaZnAsHO5; As-Ca-H-O-Zn
- OSTI Identifier:
- 1199865
- DOI:
- https://doi.org/10.17188/1199865
Citation Formats
The Materials Project. Materials Data on CaZnAsHO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1199865.
The Materials Project. Materials Data on CaZnAsHO5 by Materials Project. United States. doi:https://doi.org/10.17188/1199865
The Materials Project. 2020.
"Materials Data on CaZnAsHO5 by Materials Project". United States. doi:https://doi.org/10.17188/1199865. https://www.osti.gov/servlets/purl/1199865. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1199865,
title = {Materials Data on CaZnAsHO5 by Materials Project},
author = {The Materials Project},
abstractNote = {CaZnAsHO5 crystallizes in the orthorhombic P2_12_12_1 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 2.34–2.67 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.28 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.74 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Zn2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, two equivalent Zn2+, and one H1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Zn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one As5+, and one H1+ atom.},
doi = {10.17188/1199865},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 23 00:00:00 EDT 2020},
month = {Thu Jul 23 00:00:00 EDT 2020}
}