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Title: Materials Data on CaAl3PSO14 by Materials Project

Abstract

CaAl3PSO14 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with three equivalent PO4 tetrahedra, corners with three equivalent SO4 tetrahedra, and faces with six equivalent AlO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.62–2.75 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent AlO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one SO4 tetrahedra, and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Al–O bond distances ranging from 1.85–2.03 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent CaO12 cuboctahedra and corners with three equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent CaO12 cuboctahedra and corners with three equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.44 Å)more » and three longer (1.51 Å) S–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one S atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ca and two equivalent Al atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two equivalent Al atoms.« less

Publication Date:
Other Number(s):
mp-1226903
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; CaAl3PSO14; Al-Ca-O-P-S
OSTI Identifier:
1682669
DOI:
https://doi.org/10.17188/1682669

Citation Formats

The Materials Project. Materials Data on CaAl3PSO14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1682669.
The Materials Project. Materials Data on CaAl3PSO14 by Materials Project. United States. doi:https://doi.org/10.17188/1682669
The Materials Project. 2020. "Materials Data on CaAl3PSO14 by Materials Project". United States. doi:https://doi.org/10.17188/1682669. https://www.osti.gov/servlets/purl/1682669. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1682669,
title = {Materials Data on CaAl3PSO14 by Materials Project},
author = {The Materials Project},
abstractNote = {CaAl3PSO14 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with three equivalent PO4 tetrahedra, corners with three equivalent SO4 tetrahedra, and faces with six equivalent AlO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.62–2.75 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent AlO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one SO4 tetrahedra, and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Al–O bond distances ranging from 1.85–2.03 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent CaO12 cuboctahedra and corners with three equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent CaO12 cuboctahedra and corners with three equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.44 Å) and three longer (1.51 Å) S–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one S atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ca and two equivalent Al atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two equivalent Al atoms.},
doi = {10.17188/1682669},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}