U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba(As2O7)2 by Materials Project
Abstract
Ba(As2O7)2 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.83–2.89 Å. There are two inequivalent As sites. In the first As site, As is bonded to six O atoms to form AsO6 octahedra that share corners with two equivalent AsO4 tetrahedra and an edgeedge with one AsO6 octahedra. There are a spread of As–O bond distances ranging from 1.80–1.93 Å. In the second As site, As is bonded to four O atoms to form corner-sharing AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two As atoms. In the second O site, O is bonded in a distorted single-bond geometry to one Ba and one As atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ba and one As atom. In the fourth O site, O is bonded in a water-like geometry to two equivalent Asmore »
- Publication Date:
- Other Number(s):
- mp-1196154
- 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-Ba-O; Ba(As2O7)2; crystal structure
- OSTI Identifier:
- 1701073
- DOI:
- https://doi.org/10.17188/1701073
Citation Formats
Materials Data on Ba(As2O7)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1701073.
Materials Data on Ba(As2O7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1701073
2020.
"Materials Data on Ba(As2O7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1701073. https://www.osti.gov/servlets/purl/1701073. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1701073,
title = {Materials Data on Ba(As2O7)2 by Materials Project},
abstractNote = {Ba(As2O7)2 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.83–2.89 Å. There are two inequivalent As sites. In the first As site, As is bonded to six O atoms to form AsO6 octahedra that share corners with two equivalent AsO4 tetrahedra and an edgeedge with one AsO6 octahedra. There are a spread of As–O bond distances ranging from 1.80–1.93 Å. In the second As site, As is bonded to four O atoms to form corner-sharing AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two As atoms. In the second O site, O is bonded in a distorted single-bond geometry to one Ba and one As atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ba and one As atom. In the fourth O site, O is bonded in a water-like geometry to two equivalent As atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ba and one As atom.},
doi = {10.17188/1701073},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}