Materials Data on HfAs2O9 by Materials Project
Abstract
HfAs2O9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two HfAs2O9 sheets oriented in the (0, 0, 1) direction. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.05–2.08 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 three equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 29–39°. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 24–40°. There is three shorter (1.71 Å) and one longer (1.74 Å) As–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one O atom. The O–O bond length is 2.08 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Hf and onemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1212611
- 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; HfAs2O9; As-Hf-O
- OSTI Identifier:
- 1747093
- DOI:
- https://doi.org/10.17188/1747093
Citation Formats
The Materials Project. Materials Data on HfAs2O9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1747093.
The Materials Project. Materials Data on HfAs2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1747093
The Materials Project. 2020.
"Materials Data on HfAs2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1747093. https://www.osti.gov/servlets/purl/1747093. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1747093,
title = {Materials Data on HfAs2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {HfAs2O9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two HfAs2O9 sheets oriented in the (0, 0, 1) direction. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.05–2.08 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 three equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 29–39°. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 24–40°. There is three shorter (1.71 Å) and one longer (1.74 Å) As–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one O atom. The O–O bond length is 2.08 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Hf and one As atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Hf and one As atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Hf and one As atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Hf and one As atom. In the sixth O site, O is bonded in a single-bond geometry to one As and one O atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Hf and one As atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Hf and one As atom. In the ninth O site, O is bonded in a single-bond geometry to one As atom.},
doi = {10.17188/1747093},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}