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Title: Materials Data on Sb5(PO4)6 by Materials Project

Abstract

Sb5(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Sb+3.60+ sites. In the first Sb+3.60+ site, Sb+3.60+ is bonded to five O2- atoms to form SbO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.10–2.36 Å. In the second Sb+3.60+ site, Sb+3.60+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.96–2.02 Å. In the third Sb+3.60+ site, Sb+3.60+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.71 Å. In the fourth Sb+3.60+ site, Sb+3.60+ is bonded to five O2- atoms to form SbO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.18 Å. In the fifth Sb+3.60+ site, Sb+3.60+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.67 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2-more » atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two SbO5 square pyramids. The corner-sharing octahedral tilt angles are 21°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two SbO5 square pyramids. The corner-sharing octahedral tilt angles are 26°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two SbO5 square pyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two SbO5 square pyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb+3.60+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+3.60+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sb+3.60+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+3.60+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb+3.60+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb+3.60+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sb+3.60+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+3.60+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+3.60+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1101576
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; Sb5(PO4)6; O-P-Sb
OSTI Identifier:
1744683
DOI:
https://doi.org/10.17188/1744683

Citation Formats

The Materials Project. Materials Data on Sb5(PO4)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744683.
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The Materials Project. Materials Data on Sb5(PO4)6 by Materials Project. United States. doi:https://doi.org/10.17188/1744683
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The Materials Project. 2020. "Materials Data on Sb5(PO4)6 by Materials Project". United States. doi:https://doi.org/10.17188/1744683. https://www.osti.gov/servlets/purl/1744683. Pub date:Thu Apr 30 00:00:00 EDT 2020
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@article{osti_1744683,
title = {Materials Data on Sb5(PO4)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Sb5(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Sb+3.60+ sites. In the first Sb+3.60+ site, Sb+3.60+ is bonded to five O2- atoms to form SbO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.10–2.36 Å. In the second Sb+3.60+ site, Sb+3.60+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.96–2.02 Å. In the third Sb+3.60+ site, Sb+3.60+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.71 Å. In the fourth Sb+3.60+ site, Sb+3.60+ is bonded to five O2- atoms to form SbO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.18 Å. In the fifth Sb+3.60+ site, Sb+3.60+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.67 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two SbO5 square pyramids. The corner-sharing octahedral tilt angles are 21°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two SbO5 square pyramids. The corner-sharing octahedral tilt angles are 26°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two SbO5 square pyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two SbO5 square pyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb+3.60+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+3.60+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sb+3.60+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+3.60+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb+3.60+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb+3.60+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sb+3.60+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+3.60+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+3.60+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+3.60+ and one P5+ atom.},
doi = {10.17188/1744683},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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DOI: https://doi.org/10.17188/1744683
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