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Title: Materials Data on Ca2Sb3O8 by Materials Project

Abstract

Ca2Sb3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.58 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form edge-sharing SbO6 octahedra. There are two shorter (2.04 Å) and four longer (2.05 Å) Sb–O bond lengths. In the second Sb site, Sb is bonded to six O atoms to form edge-sharing SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.10–2.39 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Ca and two equivalent Sb atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Ca and three Sb atoms. In the third O site, O is bonded to two equivalent Ca and two Sb atoms to form a mixture of distorted edge and corner-sharing OCa2Sb2 tetrahedra.

Authors:
Publication Date:
Other Number(s):
mvc-13947
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; Ca2Sb3O8; Ca-O-Sb
OSTI Identifier:
1319004
DOI:
https://doi.org/10.17188/1319004

Citation Formats

The Materials Project. Materials Data on Ca2Sb3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1319004.
The Materials Project. Materials Data on Ca2Sb3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1319004
The Materials Project. 2020. "Materials Data on Ca2Sb3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1319004. https://www.osti.gov/servlets/purl/1319004. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1319004,
title = {Materials Data on Ca2Sb3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2Sb3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.58 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form edge-sharing SbO6 octahedra. There are two shorter (2.04 Å) and four longer (2.05 Å) Sb–O bond lengths. In the second Sb site, Sb is bonded to six O atoms to form edge-sharing SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.10–2.39 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Ca and two equivalent Sb atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Ca and three Sb atoms. In the third O site, O is bonded to two equivalent Ca and two Sb atoms to form a mixture of distorted edge and corner-sharing OCa2Sb2 tetrahedra.},
doi = {10.17188/1319004},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}