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Title: Materials Data on Ag2Hg7(P4Br3)2 by Materials Project

Abstract

Ag2Hg7(P4Br3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ag1+ is bonded to two equivalent P1- and four Br1- atoms to form AgP2Br4 octahedra that share corners with two equivalent AgP2Br4 octahedra, corners with two equivalent HgP2Br4 octahedra, corners with two equivalent PHg2P2 tetrahedra, and corners with two equivalent PAgHgP2 trigonal pyramids. The corner-sharing octahedral tilt angles are 52°. Both Ag–P bond lengths are 2.63 Å. There are two shorter (2.98 Å) and two longer (3.09 Å) Ag–Br bond lengths. There are three inequivalent Hg+1.71+ sites. In the first Hg+1.71+ site, Hg+1.71+ is bonded in a 7-coordinate geometry to two P1- and four Br1- atoms. There are one shorter (2.45 Å) and one longer (2.46 Å) Hg–P bond lengths. There are a spread of Hg–Br bond distances ranging from 3.19–3.67 Å. In the second Hg+1.71+ site, Hg+1.71+ is bonded in a 5-coordinate geometry to two P1- and three Br1- atoms. There are one shorter (2.44 Å) and one longer (2.46 Å) Hg–P bond lengths. There are one shorter (3.07 Å) and two longer (3.40 Å) Hg–Br bond lengths. In the third Hg+1.71+ site, Hg+1.71+ is bonded to two equivalent P1- and four equivalent Br1- atoms to formmore » HgP2Br4 octahedra that share corners with four equivalent AgP2Br4 octahedra and corners with four equivalent PAgHgP2 trigonal pyramids. The corner-sharing octahedral tilt angles are 52°. Both Hg–P bond lengths are 2.59 Å. All Hg–Br bond lengths are 3.15 Å. There are three inequivalent P1- sites. In the first P1- site, P1- is bonded to one Ag1+, one Hg+1.71+, and two P1- atoms to form PAgHgP2 trigonal pyramids that share a cornercorner with one AgP2Br4 octahedra, a cornercorner with one HgP2Br4 octahedra, corners with two PHg2P2 tetrahedra, and corners with two equivalent PAgHgP2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 52–57°. There are one shorter (2.22 Å) and one longer (2.24 Å) P–P bond lengths. In the second P1- site, P1- is bonded to two Hg+1.71+ and two equivalent P1- atoms to form distorted PHg2P2 tetrahedra that share corners with two equivalent AgP2Br4 octahedra, corners with two PHg2P2 tetrahedra, and corners with two equivalent PAgHgP2 trigonal pyramids. The corner-sharing octahedral tilt angles are 58°. In the third P1- site, P1- is bonded to three Hg+1.71+ and one P1- atom to form PHg3P tetrahedra that share a cornercorner with one PHg2P2 tetrahedra and corners with two equivalent PAgHgP2 trigonal pyramids. The P–P bond length is 2.17 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to one Ag1+ and four Hg+1.71+ atoms. In the second Br1- site, Br1- is bonded in a 7-coordinate geometry to two equivalent Ag1+ and five Hg+1.71+ atoms.« less

Publication Date:
Other Number(s):
mp-571425
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; Ag2Hg7(P4Br3)2; Ag-Br-Hg-P
OSTI Identifier:
1276252
DOI:
10.17188/1276252

Citation Formats

The Materials Project. Materials Data on Ag2Hg7(P4Br3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276252.
The Materials Project. Materials Data on Ag2Hg7(P4Br3)2 by Materials Project. United States. doi:10.17188/1276252.
The Materials Project. 2020. "Materials Data on Ag2Hg7(P4Br3)2 by Materials Project". United States. doi:10.17188/1276252. https://www.osti.gov/servlets/purl/1276252. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1276252,
title = {Materials Data on Ag2Hg7(P4Br3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ag2Hg7(P4Br3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ag1+ is bonded to two equivalent P1- and four Br1- atoms to form AgP2Br4 octahedra that share corners with two equivalent AgP2Br4 octahedra, corners with two equivalent HgP2Br4 octahedra, corners with two equivalent PHg2P2 tetrahedra, and corners with two equivalent PAgHgP2 trigonal pyramids. The corner-sharing octahedral tilt angles are 52°. Both Ag–P bond lengths are 2.63 Å. There are two shorter (2.98 Å) and two longer (3.09 Å) Ag–Br bond lengths. There are three inequivalent Hg+1.71+ sites. In the first Hg+1.71+ site, Hg+1.71+ is bonded in a 7-coordinate geometry to two P1- and four Br1- atoms. There are one shorter (2.45 Å) and one longer (2.46 Å) Hg–P bond lengths. There are a spread of Hg–Br bond distances ranging from 3.19–3.67 Å. In the second Hg+1.71+ site, Hg+1.71+ is bonded in a 5-coordinate geometry to two P1- and three Br1- atoms. There are one shorter (2.44 Å) and one longer (2.46 Å) Hg–P bond lengths. There are one shorter (3.07 Å) and two longer (3.40 Å) Hg–Br bond lengths. In the third Hg+1.71+ site, Hg+1.71+ is bonded to two equivalent P1- and four equivalent Br1- atoms to form HgP2Br4 octahedra that share corners with four equivalent AgP2Br4 octahedra and corners with four equivalent PAgHgP2 trigonal pyramids. The corner-sharing octahedral tilt angles are 52°. Both Hg–P bond lengths are 2.59 Å. All Hg–Br bond lengths are 3.15 Å. There are three inequivalent P1- sites. In the first P1- site, P1- is bonded to one Ag1+, one Hg+1.71+, and two P1- atoms to form PAgHgP2 trigonal pyramids that share a cornercorner with one AgP2Br4 octahedra, a cornercorner with one HgP2Br4 octahedra, corners with two PHg2P2 tetrahedra, and corners with two equivalent PAgHgP2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 52–57°. There are one shorter (2.22 Å) and one longer (2.24 Å) P–P bond lengths. In the second P1- site, P1- is bonded to two Hg+1.71+ and two equivalent P1- atoms to form distorted PHg2P2 tetrahedra that share corners with two equivalent AgP2Br4 octahedra, corners with two PHg2P2 tetrahedra, and corners with two equivalent PAgHgP2 trigonal pyramids. The corner-sharing octahedral tilt angles are 58°. In the third P1- site, P1- is bonded to three Hg+1.71+ and one P1- atom to form PHg3P tetrahedra that share a cornercorner with one PHg2P2 tetrahedra and corners with two equivalent PAgHgP2 trigonal pyramids. The P–P bond length is 2.17 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to one Ag1+ and four Hg+1.71+ atoms. In the second Br1- site, Br1- is bonded in a 7-coordinate geometry to two equivalent Ag1+ and five Hg+1.71+ atoms.},
doi = {10.17188/1276252},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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