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Title: Materials Data on SrHgAs2O7 by Materials Project

Abstract

SrHgAs2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.95 Å. Hg2+ is bonded to six O2- atoms to form distorted HgO6 octahedra that share corners with six AsO4 tetrahedra and an edgeedge with one HgO6 octahedra. There are a spread of Hg–O bond distances ranging from 2.32–2.65 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent HgO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent HgO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanarmore » geometry to one Sr2+, one Hg2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Hg2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two equivalent Hg2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Hg2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Hg2+, and one As5+ atom.« less

Publication Date:
Other Number(s):
mp-1190152
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; SrHgAs2O7; As-Hg-O-Sr
OSTI Identifier:
1665728
DOI:
https://doi.org/10.17188/1665728

Citation Formats

The Materials Project. Materials Data on SrHgAs2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1665728.
The Materials Project. Materials Data on SrHgAs2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1665728
The Materials Project. 2020. "Materials Data on SrHgAs2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1665728. https://www.osti.gov/servlets/purl/1665728. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1665728,
title = {Materials Data on SrHgAs2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {SrHgAs2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.95 Å. Hg2+ is bonded to six O2- atoms to form distorted HgO6 octahedra that share corners with six AsO4 tetrahedra and an edgeedge with one HgO6 octahedra. There are a spread of Hg–O bond distances ranging from 2.32–2.65 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent HgO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent HgO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+, one Hg2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Hg2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two equivalent Hg2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Hg2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Hg2+, and one As5+ atom.},
doi = {10.17188/1665728},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}