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Title: Materials Data on SnAs2O9 by Materials Project

Abstract

SnAs2O7O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and two SnAs2O7 sheets oriented in the (0, 0, 1) direction. In each SnAs2O7 sheet, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with five AsO4 tetrahedra and an edgeedge with one AsO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.02–2.38 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent SnO6 octahedra, a cornercorner with one AsO4 tetrahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of As–O bond distances ranging from 1.70–1.82 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent SnO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of As–O bond distances ranging from 1.63–1.93 Å. There are seven inequivalent O sites. In the first O site, O is bonded inmore » a bent 120 degrees geometry to one Sn and one As atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Sn and one As atom. In the third O site, O is bonded in a single-bond geometry to one As atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Sn and one As atom. In the fifth O site, O is bonded in a water-like geometry to one Sn and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Sn and one As atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Sn and two As atoms.« less

Publication Date:
Other Number(s):
mp-1179438
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; SnAs2O9; As-O-Sn
OSTI Identifier:
1652551
DOI:
https://doi.org/10.17188/1652551

Citation Formats

The Materials Project. Materials Data on SnAs2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652551.
The Materials Project. Materials Data on SnAs2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1652551
The Materials Project. 2020. "Materials Data on SnAs2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1652551. https://www.osti.gov/servlets/purl/1652551. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1652551,
title = {Materials Data on SnAs2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {SnAs2O7O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and two SnAs2O7 sheets oriented in the (0, 0, 1) direction. In each SnAs2O7 sheet, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with five AsO4 tetrahedra and an edgeedge with one AsO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.02–2.38 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent SnO6 octahedra, a cornercorner with one AsO4 tetrahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of As–O bond distances ranging from 1.70–1.82 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent SnO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of As–O bond distances ranging from 1.63–1.93 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Sn and one As atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Sn and one As atom. In the third O site, O is bonded in a single-bond geometry to one As atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Sn and one As atom. In the fifth O site, O is bonded in a water-like geometry to one Sn and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Sn and one As atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Sn and two As atoms.},
doi = {10.17188/1652551},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}