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Title: Materials Data on Sn2P2O7 by Materials Project

Abstract

Sn2P2O7 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are four inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to six O2- atoms to form distorted SnO6 pentagonal pyramids that share corners with six PO4 tetrahedra and an edgeedge with one SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.44–2.66 Å. In the second Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.39–2.84 Å. In the third Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.26–2.63 Å. In the fourth Sn2+ site, Sn2+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one SnO6 pentagonal pyramid. There are a spread of Sn–O bond distances ranging from 2.44–2.70 Å. There are four 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 SnO6 octahedra, a cornercorner with one SnO6 pentagonal pyramid, andmore » a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra, corners with two equivalent SnO6 pentagonal pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra, corners with two equivalent SnO6 pentagonal pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, a cornercorner with one SnO6 pentagonal pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-774335
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; Sn2P2O7; O-P-Sn
OSTI Identifier:
1302497
DOI:
https://doi.org/10.17188/1302497

Citation Formats

The Materials Project. Materials Data on Sn2P2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302497.
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The Materials Project. Materials Data on Sn2P2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1302497
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The Materials Project. 2020. "Materials Data on Sn2P2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1302497. https://www.osti.gov/servlets/purl/1302497. Pub date:Sat May 30 00:00:00 EDT 2020
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@article{osti_1302497,
title = {Materials Data on Sn2P2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Sn2P2O7 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are four inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to six O2- atoms to form distorted SnO6 pentagonal pyramids that share corners with six PO4 tetrahedra and an edgeedge with one SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.44–2.66 Å. In the second Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.39–2.84 Å. In the third Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.26–2.63 Å. In the fourth Sn2+ site, Sn2+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one SnO6 pentagonal pyramid. There are a spread of Sn–O bond distances ranging from 2.44–2.70 Å. There are four 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 SnO6 octahedra, a cornercorner with one SnO6 pentagonal pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra, corners with two equivalent SnO6 pentagonal pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra, corners with two equivalent SnO6 pentagonal pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, a cornercorner with one SnO6 pentagonal pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom.},
doi = {10.17188/1302497},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 30 00:00:00 EDT 2020},
month = {Sat May 30 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1302497
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