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Title: Materials Data on Sr14MnAs11 by Materials Project

Abstract

Sr14MnAs11 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are fifteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six As+2.82- atoms to form SrAs6 octahedra that share corners with eight SrAs6 octahedra, corners with two equivalent MnAs4 tetrahedra, corners with two equivalent SrAs5 trigonal bipyramids, edges with two equivalent SrAs5 trigonal bipyramids, and faces with two equivalent SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of Sr–As bond distances ranging from 3.09–3.44 Å. In the second Sr2+ site, Sr2+ is bonded to six As+2.82- atoms to form distorted SrAs6 octahedra that share corners with four SrAs6 octahedra, corners with two equivalent MnAs4 tetrahedra, corners with two SrAs5 trigonal bipyramids, edges with two SrAs6 octahedra, edges with two equivalent SrAs5 trigonal bipyramids, and faces with two SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of Sr–As bond distances ranging from 3.14–3.34 Å. In the third Sr2+ site, Sr2+ is bonded to six As+2.82- atoms to form SrAs6 octahedra that share corners with four SrAs6 octahedra, corners with two equivalent MnAs4 tetrahedra, corners with four SrAs5 trigonal bipyramids, edges with twomore » SrAs6 octahedra, an edgeedge with one SrAs5 trigonal bipyramid, and faces with two SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Sr–As bond distances ranging from 3.20–3.33 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to six As+2.82- atoms. There are a spread of Sr–As bond distances ranging from 3.13–3.78 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As+2.82- atoms. There are a spread of Sr–As bond distances ranging from 3.13–3.70 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As+2.82- atoms. There are a spread of Sr–As bond distances ranging from 3.11–3.74 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As+2.82- atoms. There are a spread of Sr–As bond distances ranging from 3.14–3.68 Å. In the eighth Sr2+ site, Sr2+ is bonded to five As+2.82- atoms to form distorted SrAs5 trigonal bipyramids that share corners with five SrAs6 octahedra, corners with two equivalent SrAs5 trigonal bipyramids, edges with four SrAs6 octahedra, an edgeedge with one MnAs4 tetrahedra, and a faceface with one SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 36–67°. There are a spread of Sr–As bond distances ranging from 3.14–3.30 Å. In the ninth Sr2+ site, Sr2+ is bonded to six As+2.82- atoms to form SrAs6 octahedra that share corners with eight SrAs6 octahedra, corners with two equivalent MnAs4 tetrahedra, a cornercorner with one SrAs5 trigonal bipyramid, an edgeedge with one SrAs5 trigonal bipyramid, faces with two SrAs6 octahedra, and a faceface with one SrAs5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–58°. There are a spread of Sr–As bond distances ranging from 3.09–3.48 Å. In the tenth Sr2+ site, Sr2+ is bonded to six As+2.82- atoms to form distorted SrAs6 octahedra that share corners with four SrAs6 octahedra, corners with two equivalent MnAs4 tetrahedra, edges with two SrAs6 octahedra, edges with two SrAs5 trigonal bipyramids, and faces with two SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. There are a spread of Sr–As bond distances ranging from 3.14–3.33 Å. In the eleventh Sr2+ site, Sr2+ is bonded to five As+2.82- atoms to form distorted SrAs5 trigonal bipyramids that share corners with five SrAs6 octahedra, corners with two equivalent SrAs5 trigonal bipyramids, edges with four SrAs6 octahedra, an edgeedge with one MnAs4 tetrahedra, and a faceface with one SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 34–68°. There are a spread of Sr–As bond distances ranging from 3.15–3.31 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As+2.82- atoms. There are a spread of Sr–As bond distances ranging from 3.14–3.77 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As+2.82- atoms. There are a spread of Sr–As bond distances ranging from 3.12–3.72 Å. In the fourteenth Sr2+ site, Sr2+ is bonded to six As+2.82- atoms to form SrAs6 octahedra that share corners with four SrAs6 octahedra, corners with two equivalent MnAs4 tetrahedra, corners with two equivalent SrAs5 trigonal bipyramids, edges with two SrAs6 octahedra, an edgeedge with one SrAs5 trigonal bipyramid, and faces with two SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Sr–As bond distances ranging from 3.19–3.35 Å. In the fifteenth Sr2+ site, Sr2+ is bonded to six As+2.82- atoms to form SrAs6 octahedra that share corners with eight SrAs6 octahedra, corners with two equivalent MnAs4 tetrahedra, faces with two equivalent SrAs6 octahedra, and faces with two equivalent SrAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Sr–As bond distances ranging from 3.10–3.41 Å. Mn3+ is bonded to four As+2.82- atoms to form MnAs4 tetrahedra that share corners with twelve SrAs6 octahedra and edges with two SrAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–48°. All Mn–As bond lengths are 2.59 Å. There are eleven inequivalent As+2.82- sites. In the first As+2.82- site, As+2.82- is bonded in a 7-coordinate geometry to eight Sr2+ atoms. In the second As+2.82- site, As+2.82- is bonded in a 1-coordinate geometry to seven Sr2+ and one Mn3+ atom. In the third As+2.82- site, As+2.82- is bonded in a 7-coordinate geometry to seven Sr2+ and one Mn3+ atom. In the fourth As+2.82- site, As+2.82- is bonded in a 8-coordinate geometry to eight Sr2+ atoms. In the fifth As+2.82- site, As+2.82- is bonded in a 7-coordinate geometry to eight Sr2+ atoms. In the sixth As+2.82- site, As+2.82- is bonded in a 1-coordinate geometry to seven Sr2+ and one Mn3+ atom. In the seventh As+2.82- site, As+2.82- is bonded to seven Sr2+ atoms to form distorted corner-sharing AsSr7 pentagonal bipyramids. In the eighth As+2.82- site, As+2.82- is bonded in a 9-coordinate geometry to eight Sr2+ and one As+2.82- atom. The As–As bond length is 2.76 Å. In the ninth As+2.82- site, As+2.82- is bonded in a 9-coordinate geometry to eight Sr2+ and one As+2.82- atom. In the tenth As+2.82- site, As+2.82- is bonded to seven Sr2+ atoms to form distorted corner-sharing AsSr7 pentagonal bipyramids. In the eleventh As+2.82- site, As+2.82- is bonded in a 1-coordinate geometry to seven Sr2+ and one Mn3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-530564
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; Sr14MnAs11; As-Mn-Sr
OSTI Identifier:
1263242
DOI:
10.17188/1263242

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sr14MnAs11 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1263242.
Persson, Kristin, & Project, Materials. Materials Data on Sr14MnAs11 by Materials Project. United States. doi:10.17188/1263242.
Persson, Kristin, and Project, Materials. 2014. "Materials Data on Sr14MnAs11 by Materials Project". United States. doi:10.17188/1263242. https://www.osti.gov/servlets/purl/1263242. Pub date:Wed Mar 05 00:00:00 EST 2014
@article{osti_1263242,
title = {Materials Data on Sr14MnAs11 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Sr14MnAs11 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are fifteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six As+2.82- atoms to form SrAs6 octahedra that share corners with eight SrAs6 octahedra, corners with two equivalent MnAs4 tetrahedra, corners with two equivalent SrAs5 trigonal bipyramids, edges with two equivalent SrAs5 trigonal bipyramids, and faces with two equivalent SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of Sr–As bond distances ranging from 3.09–3.44 Å. In the second Sr2+ site, Sr2+ is bonded to six As+2.82- atoms to form distorted SrAs6 octahedra that share corners with four SrAs6 octahedra, corners with two equivalent MnAs4 tetrahedra, corners with two SrAs5 trigonal bipyramids, edges with two SrAs6 octahedra, edges with two equivalent SrAs5 trigonal bipyramids, and faces with two SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of Sr–As bond distances ranging from 3.14–3.34 Å. In the third Sr2+ site, Sr2+ is bonded to six As+2.82- atoms to form SrAs6 octahedra that share corners with four SrAs6 octahedra, corners with two equivalent MnAs4 tetrahedra, corners with four SrAs5 trigonal bipyramids, edges with two SrAs6 octahedra, an edgeedge with one SrAs5 trigonal bipyramid, and faces with two SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Sr–As bond distances ranging from 3.20–3.33 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to six As+2.82- atoms. There are a spread of Sr–As bond distances ranging from 3.13–3.78 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As+2.82- atoms. There are a spread of Sr–As bond distances ranging from 3.13–3.70 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As+2.82- atoms. There are a spread of Sr–As bond distances ranging from 3.11–3.74 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As+2.82- atoms. There are a spread of Sr–As bond distances ranging from 3.14–3.68 Å. In the eighth Sr2+ site, Sr2+ is bonded to five As+2.82- atoms to form distorted SrAs5 trigonal bipyramids that share corners with five SrAs6 octahedra, corners with two equivalent SrAs5 trigonal bipyramids, edges with four SrAs6 octahedra, an edgeedge with one MnAs4 tetrahedra, and a faceface with one SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 36–67°. There are a spread of Sr–As bond distances ranging from 3.14–3.30 Å. In the ninth Sr2+ site, Sr2+ is bonded to six As+2.82- atoms to form SrAs6 octahedra that share corners with eight SrAs6 octahedra, corners with two equivalent MnAs4 tetrahedra, a cornercorner with one SrAs5 trigonal bipyramid, an edgeedge with one SrAs5 trigonal bipyramid, faces with two SrAs6 octahedra, and a faceface with one SrAs5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–58°. There are a spread of Sr–As bond distances ranging from 3.09–3.48 Å. In the tenth Sr2+ site, Sr2+ is bonded to six As+2.82- atoms to form distorted SrAs6 octahedra that share corners with four SrAs6 octahedra, corners with two equivalent MnAs4 tetrahedra, edges with two SrAs6 octahedra, edges with two SrAs5 trigonal bipyramids, and faces with two SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. There are a spread of Sr–As bond distances ranging from 3.14–3.33 Å. In the eleventh Sr2+ site, Sr2+ is bonded to five As+2.82- atoms to form distorted SrAs5 trigonal bipyramids that share corners with five SrAs6 octahedra, corners with two equivalent SrAs5 trigonal bipyramids, edges with four SrAs6 octahedra, an edgeedge with one MnAs4 tetrahedra, and a faceface with one SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 34–68°. There are a spread of Sr–As bond distances ranging from 3.15–3.31 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As+2.82- atoms. There are a spread of Sr–As bond distances ranging from 3.14–3.77 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As+2.82- atoms. There are a spread of Sr–As bond distances ranging from 3.12–3.72 Å. In the fourteenth Sr2+ site, Sr2+ is bonded to six As+2.82- atoms to form SrAs6 octahedra that share corners with four SrAs6 octahedra, corners with two equivalent MnAs4 tetrahedra, corners with two equivalent SrAs5 trigonal bipyramids, edges with two SrAs6 octahedra, an edgeedge with one SrAs5 trigonal bipyramid, and faces with two SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Sr–As bond distances ranging from 3.19–3.35 Å. In the fifteenth Sr2+ site, Sr2+ is bonded to six As+2.82- atoms to form SrAs6 octahedra that share corners with eight SrAs6 octahedra, corners with two equivalent MnAs4 tetrahedra, faces with two equivalent SrAs6 octahedra, and faces with two equivalent SrAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Sr–As bond distances ranging from 3.10–3.41 Å. Mn3+ is bonded to four As+2.82- atoms to form MnAs4 tetrahedra that share corners with twelve SrAs6 octahedra and edges with two SrAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–48°. All Mn–As bond lengths are 2.59 Å. There are eleven inequivalent As+2.82- sites. In the first As+2.82- site, As+2.82- is bonded in a 7-coordinate geometry to eight Sr2+ atoms. In the second As+2.82- site, As+2.82- is bonded in a 1-coordinate geometry to seven Sr2+ and one Mn3+ atom. In the third As+2.82- site, As+2.82- is bonded in a 7-coordinate geometry to seven Sr2+ and one Mn3+ atom. In the fourth As+2.82- site, As+2.82- is bonded in a 8-coordinate geometry to eight Sr2+ atoms. In the fifth As+2.82- site, As+2.82- is bonded in a 7-coordinate geometry to eight Sr2+ atoms. In the sixth As+2.82- site, As+2.82- is bonded in a 1-coordinate geometry to seven Sr2+ and one Mn3+ atom. In the seventh As+2.82- site, As+2.82- is bonded to seven Sr2+ atoms to form distorted corner-sharing AsSr7 pentagonal bipyramids. In the eighth As+2.82- site, As+2.82- is bonded in a 9-coordinate geometry to eight Sr2+ and one As+2.82- atom. The As–As bond length is 2.76 Å. In the ninth As+2.82- site, As+2.82- is bonded in a 9-coordinate geometry to eight Sr2+ and one As+2.82- atom. In the tenth As+2.82- site, As+2.82- is bonded to seven Sr2+ atoms to form distorted corner-sharing AsSr7 pentagonal bipyramids. In the eleventh As+2.82- site, As+2.82- is bonded in a 1-coordinate geometry to seven Sr2+ and one Mn3+ atom.},
doi = {10.17188/1263242},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {3}
}

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