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Title: Materials Data on Sb2PS2O13 by Materials Project

Abstract

Sb2PS2O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ 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 2.02–2.48 Å. In the second Sb5+ site, Sb5+ is bonded to five O2- atoms to form SbO5 square pyramids that share a cornercorner with one PO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.00–2.44 Å. P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO5 square pyramid. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent SbO5 square pyramids. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent SbO5 square pyramids. There are a spread of S–O bond distances rangingmore » from 1.45–1.56 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+, one S6+, and one O2- atom. The O–O bond length is 3.04 Å. In the second O2- site, O2- is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of O–O bond distances ranging from 2.89–3.25 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+, one P4+, and one O2- atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ and two equivalent O2- atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+, one S6+, and one O2- atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Sb5+ and one P4+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+, one S6+, and one O2- atom.« less

Publication Date:
Other Number(s):
mp-1195699
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; Sb2PS2O13; O-P-S-Sb
OSTI Identifier:
1705469
DOI:
https://doi.org/10.17188/1705469

Citation Formats

The Materials Project. Materials Data on Sb2PS2O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705469.
The Materials Project. Materials Data on Sb2PS2O13 by Materials Project. United States. doi:https://doi.org/10.17188/1705469
The Materials Project. 2020. "Materials Data on Sb2PS2O13 by Materials Project". United States. doi:https://doi.org/10.17188/1705469. https://www.osti.gov/servlets/purl/1705469. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1705469,
title = {Materials Data on Sb2PS2O13 by Materials Project},
author = {The Materials Project},
abstractNote = {Sb2PS2O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ 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 2.02–2.48 Å. In the second Sb5+ site, Sb5+ is bonded to five O2- atoms to form SbO5 square pyramids that share a cornercorner with one PO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.00–2.44 Å. P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO5 square pyramid. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent SbO5 square pyramids. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent SbO5 square pyramids. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+, one S6+, and one O2- atom. The O–O bond length is 3.04 Å. In the second O2- site, O2- is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of O–O bond distances ranging from 2.89–3.25 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+, one P4+, and one O2- atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ and two equivalent O2- atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+, one S6+, and one O2- atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Sb5+ and one P4+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+, one S6+, and one O2- atom.},
doi = {10.17188/1705469},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}