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Title: Materials Data on Ba2Ca(PO4)4 by Materials Project

Abstract

Ba2Ca(PO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.29 Å. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are four shorter (2.31 Å) and two longer (2.43 Å) Ca–O bond lengths. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Ca, and one P atom. In the second O site, O is bondedmore » in a 3-coordinate geometry to one Ba, one Ca, and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Ca, and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1203389
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; Ba2Ca(PO4)4; Ba-Ca-O-P
OSTI Identifier:
1682227
DOI:
https://doi.org/10.17188/1682227

Citation Formats

The Materials Project. Materials Data on Ba2Ca(PO4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1682227.
The Materials Project. Materials Data on Ba2Ca(PO4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1682227
The Materials Project. 2020. "Materials Data on Ba2Ca(PO4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1682227. https://www.osti.gov/servlets/purl/1682227. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1682227,
title = {Materials Data on Ba2Ca(PO4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Ca(PO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.29 Å. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are four shorter (2.31 Å) and two longer (2.43 Å) Ca–O bond lengths. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Ca, and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to one Ba, one Ca, and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Ca, and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom.},
doi = {10.17188/1682227},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}