U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaZn2Si2HO7 by Materials Project
Abstract
CaZn2Si2HO7 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Ca is bonded to one H and five O atoms to form distorted CaHO5 octahedra that share corners with four ZnO4 tetrahedra and corners with six equivalent SiO4 tetrahedra. The Ca–H bond length is 2.55 Å. There are one shorter (2.36 Å) and four longer (2.38 Å) Ca–O bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent CaHO5 octahedra, corners with two equivalent ZnO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There is two shorter (1.98 Å) and two longer (1.99 Å) Zn–O bond length. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent CaHO5 octahedra, corners with two equivalent ZnO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. All Zn–O bond lengths are 1.98 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent CaHO5 octahedra, a cornercorner with onemore »
- Publication Date:
- Other Number(s):
- mp-1213903
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ca-H-O-Si-Zn; CaZn2Si2HO7; crystal structure
- OSTI Identifier:
- 1672938
- DOI:
- https://doi.org/10.17188/1672938
Citation Formats
Materials Data on CaZn2Si2HO7 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1672938.
Materials Data on CaZn2Si2HO7 by Materials Project. United States. doi:https://doi.org/10.17188/1672938
2019.
"Materials Data on CaZn2Si2HO7 by Materials Project". United States. doi:https://doi.org/10.17188/1672938. https://www.osti.gov/servlets/purl/1672938. Pub date:Sat Jan 12 04:00:00 UTC 2019
@article{osti_1672938,
title = {Materials Data on CaZn2Si2HO7 by Materials Project},
abstractNote = {CaZn2Si2HO7 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Ca is bonded to one H and five O atoms to form distorted CaHO5 octahedra that share corners with four ZnO4 tetrahedra and corners with six equivalent SiO4 tetrahedra. The Ca–H bond length is 2.55 Å. There are one shorter (2.36 Å) and four longer (2.38 Å) Ca–O bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent CaHO5 octahedra, corners with two equivalent ZnO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There is two shorter (1.98 Å) and two longer (1.99 Å) Zn–O bond length. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent CaHO5 octahedra, corners with two equivalent ZnO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. All Zn–O bond lengths are 1.98 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent CaHO5 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with four ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. H is bonded in a single-bond geometry to one Ca atom. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zn, and one Si atom. In the second O site, O is bonded in a trigonal planar geometry to one Ca and two equivalent Si atoms. In the third O site, O is bonded in a trigonal planar geometry to two Zn and one Si atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Ca, one Zn, and one Si atom.},
doi = {10.17188/1672938},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}