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Title: Materials Data on HfBiO4 by Materials Project

Abstract

HfBiO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to six O atoms to form distorted HfO6 octahedra that share corners with four equivalent HfO6 octahedra and edges with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Hf–O bond distances ranging from 2.02–2.22 Å. In the second Hf site, Hf is bonded to six O atoms to form HfO6 octahedra that share corners with four equivalent HfO6 octahedra and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Hf–O bond distances ranging from 2.05–2.13 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with four equivalent HfO6 octahedra and edges with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Bi–O bond distances ranging from 2.11–2.24 Å. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–Omore » bond distances ranging from 2.35–2.47 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Hf and two Bi atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Hf and two Bi atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Hf and two Bi atoms. In the fourth O site, O is bonded in a trigonal planar geometry to two Hf and one Bi atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Hf and two Bi atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to two Hf and one Bi atom. In the seventh O site, O is bonded in a trigonal planar geometry to two Hf and one Bi atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Hf and one Bi atom.« less

Publication Date:
Other Number(s):
mp-756683
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; HfBiO4; Bi-Hf-O
OSTI Identifier:
1290593
DOI:
https://doi.org/10.17188/1290593

Citation Formats

The Materials Project. Materials Data on HfBiO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290593.
The Materials Project. Materials Data on HfBiO4 by Materials Project. United States. doi:https://doi.org/10.17188/1290593
The Materials Project. 2020. "Materials Data on HfBiO4 by Materials Project". United States. doi:https://doi.org/10.17188/1290593. https://www.osti.gov/servlets/purl/1290593. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1290593,
title = {Materials Data on HfBiO4 by Materials Project},
author = {The Materials Project},
abstractNote = {HfBiO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to six O atoms to form distorted HfO6 octahedra that share corners with four equivalent HfO6 octahedra and edges with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Hf–O bond distances ranging from 2.02–2.22 Å. In the second Hf site, Hf is bonded to six O atoms to form HfO6 octahedra that share corners with four equivalent HfO6 octahedra and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Hf–O bond distances ranging from 2.05–2.13 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with four equivalent HfO6 octahedra and edges with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Bi–O bond distances ranging from 2.11–2.24 Å. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.35–2.47 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Hf and two Bi atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Hf and two Bi atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Hf and two Bi atoms. In the fourth O site, O is bonded in a trigonal planar geometry to two Hf and one Bi atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Hf and two Bi atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to two Hf and one Bi atom. In the seventh O site, O is bonded in a trigonal planar geometry to two Hf and one Bi atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Hf and one Bi atom.},
doi = {10.17188/1290593},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}