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Title: Materials Data on Ba2HfS4 by Materials Project

Abstract

Ba2HfS4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.11–3.53 Å. Hf4+ is bonded to six S2- atoms to form corner-sharing HfS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.48 Å) and two longer (2.57 Å) Hf–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five equivalent Ba2+ and one Hf4+ atom to form distorted SBa5Hf octahedra that share corners with seventeen SBa5Hf octahedra, edges with eight equivalent SBa5Hf octahedra, and faces with four equivalent SBa4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the second S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Hf4+ atoms to form distorted SBa4Hf2 octahedra that share corners with fourteen SBa5Hf octahedra, edges with two equivalent SBa4Hf2 octahedra, and faces with eight SBa5Hf octahedra. The corner-sharing octahedra tilt angles range from 0–54°.

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1313132
Report Number(s):
mp-9321
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Ba2HfS4; Ba-Hf-S

Citation Formats

The Materials Project. Materials Data on Ba2HfS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1313132.
The Materials Project. Materials Data on Ba2HfS4 by Materials Project. United States. https://doi.org/10.17188/1313132
The Materials Project. 2020. "Materials Data on Ba2HfS4 by Materials Project". United States. https://doi.org/10.17188/1313132. https://www.osti.gov/servlets/purl/1313132.
@article{osti_1313132,
title = {Materials Data on Ba2HfS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2HfS4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.11–3.53 Å. Hf4+ is bonded to six S2- atoms to form corner-sharing HfS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.48 Å) and two longer (2.57 Å) Hf–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five equivalent Ba2+ and one Hf4+ atom to form distorted SBa5Hf octahedra that share corners with seventeen SBa5Hf octahedra, edges with eight equivalent SBa5Hf octahedra, and faces with four equivalent SBa4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the second S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Hf4+ atoms to form distorted SBa4Hf2 octahedra that share corners with fourteen SBa5Hf octahedra, edges with two equivalent SBa4Hf2 octahedra, and faces with eight SBa5Hf octahedra. The corner-sharing octahedra tilt angles range from 0–54°.},
doi = {10.17188/1313132},
url = {https://www.osti.gov/biblio/1313132}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 16 00:00:00 EDT 2020},
month = {Thu Jul 16 00:00:00 EDT 2020}
}