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Title: Materials Data on Sn3(P2O7)2 by Materials Project

Abstract

Sn3(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Sn3(P2O7)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.18–2.25 Å. In the second Sn+2.67+ site, Sn+2.67+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.12 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There is three shorter (1.53 Å) and one longer (1.63 Å)more » P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+2.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.67+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-673118
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; Sn3(P2O7)2; O-P-Sn
OSTI Identifier:
1282337
DOI:
10.17188/1282337

Citation Formats

The Materials Project. Materials Data on Sn3(P2O7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282337.
The Materials Project. Materials Data on Sn3(P2O7)2 by Materials Project. United States. doi:10.17188/1282337.
The Materials Project. 2020. "Materials Data on Sn3(P2O7)2 by Materials Project". United States. doi:10.17188/1282337. https://www.osti.gov/servlets/purl/1282337. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1282337,
title = {Materials Data on Sn3(P2O7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sn3(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Sn3(P2O7)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.18–2.25 Å. In the second Sn+2.67+ site, Sn+2.67+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.12 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There is three shorter (1.53 Å) and one longer (1.63 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+2.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.67+ and one P5+ atom.},
doi = {10.17188/1282337},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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