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Title: Materials Data on Sn6P7O24 by Materials Project

Abstract

Sn6P7O24 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Sn+2.17+ sites. In the first Sn+2.17+ site, Sn+2.17+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six PO4 tetrahedra and edges with two SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.30–2.71 Å. In the second Sn+2.17+ site, Sn+2.17+ is bonded to six O2- atoms to form distorted SnO6 octahedra 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 2.34–2.51 Å. In the third Sn+2.17+ site, Sn+2.17+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.31–2.63 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 corners with four SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–50°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms tomore » 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 43–48°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Sn+2.17+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sn+2.17+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.17+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn+2.17+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Sn+2.17+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sn+2.17+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Sn+2.17+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn+2.17+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sn+2.17+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sn+2.17+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn+2.17+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-684053
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; Sn6P7O24; O-P-Sn
OSTI Identifier:
1283868
DOI:
10.17188/1283868

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sn6P7O24 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283868.
Persson, Kristin, & Project, Materials. Materials Data on Sn6P7O24 by Materials Project. United States. doi:10.17188/1283868.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Sn6P7O24 by Materials Project". United States. doi:10.17188/1283868. https://www.osti.gov/servlets/purl/1283868. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1283868,
title = {Materials Data on Sn6P7O24 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Sn6P7O24 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Sn+2.17+ sites. In the first Sn+2.17+ site, Sn+2.17+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six PO4 tetrahedra and edges with two SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.30–2.71 Å. In the second Sn+2.17+ site, Sn+2.17+ is bonded to six O2- atoms to form distorted SnO6 octahedra 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 2.34–2.51 Å. In the third Sn+2.17+ site, Sn+2.17+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.31–2.63 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 corners with four SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–50°. There are a spread of P–O bond distances ranging from 1.51–1.63 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 and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Sn+2.17+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sn+2.17+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.17+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn+2.17+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Sn+2.17+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sn+2.17+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Sn+2.17+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn+2.17+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sn+2.17+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sn+2.17+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn+2.17+ and one P5+ atom.},
doi = {10.17188/1283868},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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