U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaAsO4 by Materials Project
Abstract
CaAsO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with six AsO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.45 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.71 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bentmore »
- Publication Date:
- Other Number(s):
- mp-1191517
- 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; As-Ca-O; CaAsO4; crystal structure
- OSTI Identifier:
- 1700007
- DOI:
- https://doi.org/10.17188/1700007
Citation Formats
Materials Data on CaAsO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1700007.
Materials Data on CaAsO4 by Materials Project. United States. doi:https://doi.org/10.17188/1700007
2020.
"Materials Data on CaAsO4 by Materials Project". United States. doi:https://doi.org/10.17188/1700007. https://www.osti.gov/servlets/purl/1700007. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1700007,
title = {Materials Data on CaAsO4 by Materials Project},
abstractNote = {CaAsO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with six AsO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.45 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.71 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ca and one As atom. In the second O site, O is bonded in a 4-coordinate geometry to three Ca and one As atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one As atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two Ca and one As atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one As atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Ca and one As atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Ca and one As atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one As atom.},
doi = {10.17188/1700007},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}