U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaZn2(PO5)2 by Materials Project
Abstract
CaZn2(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.94 Å. 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 ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.00 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.01 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1181992
- 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; CaZn2(PO5)2; Ca-O-P-Zn
- OSTI Identifier:
- 1687661
- DOI:
- https://doi.org/10.17188/1687661
Citation Formats
The Materials Project. Materials Data on CaZn2(PO5)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1687661.
The Materials Project. Materials Data on CaZn2(PO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1687661
The Materials Project. 2020.
"Materials Data on CaZn2(PO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1687661. https://www.osti.gov/servlets/purl/1687661. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1687661,
title = {Materials Data on CaZn2(PO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaZn2(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.94 Å. 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 ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.00 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.01 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Zn, and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Zn, and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the eighth O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one P atom.},
doi = {10.17188/1687661},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}