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Title: Materials Data on Er4CdS7 by Materials Project

Abstract

Er4CdS7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with four ErS6 octahedra, corners with four equivalent CdS6 octahedra, an edgeedge with one CdS6 octahedra, edges with three equivalent ErS6 octahedra, edges with two equivalent ErS7 pentagonal bipyramids, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 23–69°. There are a spread of Er–S bond distances ranging from 2.69–3.02 Å. In the second Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with two equivalent CdS6 octahedra, corners with six ErS6 octahedra, edges with four ErS6 octahedra, edges with two equivalent ErS7 pentagonal bipyramids, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–69°. There are a spread of Er–S bond distances ranging from 2.69–2.97 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, a cornercorner with one CdS6 octahedra, corners with fourmore » ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, and edges with six ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Er–S bond distances ranging from 2.64–2.73 Å. In the fourth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with two equivalent CdS6 octahedra, corners with six ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, edges with three equivalent CdS6 octahedra, and an edgeedge with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–54°. There are a spread of Er–S bond distances ranging from 2.63–2.76 Å. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with three ErS6 octahedra, corners with six ErS7 pentagonal bipyramids, edges with two equivalent CdS6 octahedra, edges with three equivalent ErS6 octahedra, and an edgeedge with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–56°. There are a spread of Cd–S bond distances ranging from 2.65–2.77 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four Er3+ and one Cd2+ atom to form distorted SEr4Cd trigonal bipyramids that share corners with five SEr3Cd tetrahedra, corners with four SEr5 trigonal bipyramids, an edgeedge with one SEr4 tetrahedra, and edges with five SEr4Cd trigonal bipyramids. In the second S2- site, S2- is bonded to three Er3+ and two equivalent Cd2+ atoms to form distorted SEr3Cd2 trigonal bipyramids that share corners with five SEr3Cd tetrahedra, corners with four SEr5 trigonal bipyramids, an edgeedge with one SEr3Cd tetrahedra, and edges with five SEr4Cd trigonal bipyramids. In the third S2- site, S2- is bonded to five Er3+ atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SEr3Cd tetrahedra, corners with six SEr4Cd trigonal bipyramids, edges with three SEr3Cd tetrahedra, and edges with six SEr3Cd2 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Er3+ atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SEr4 tetrahedra, corners with six SEr4Cd trigonal bipyramids, edges with three SEr3Cd tetrahedra, and edges with six SEr4Cd trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Er3+ and one Cd2+ atom to form distorted SEr3Cd tetrahedra that share corners with three SEr3Cd tetrahedra, corners with nine SEr4Cd trigonal bipyramids, and edges with four SEr3Cd2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to four Er3+ atoms to form distorted SEr4 tetrahedra that share corners with three SEr3Cd tetrahedra, corners with nine SEr4Cd trigonal bipyramids, and edges with four SEr4Cd trigonal bipyramids. In the seventh S2- site, S2- is bonded in a square co-planar geometry to two equivalent Er3+ and two equivalent Cd2+ atoms.« less

Publication Date:
Other Number(s):
mp-1225577
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; Er4CdS7; Cd-Er-S
OSTI Identifier:
1652683
DOI:
https://doi.org/10.17188/1652683

Citation Formats

The Materials Project. Materials Data on Er4CdS7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652683.
The Materials Project. Materials Data on Er4CdS7 by Materials Project. United States. doi:https://doi.org/10.17188/1652683
The Materials Project. 2020. "Materials Data on Er4CdS7 by Materials Project". United States. doi:https://doi.org/10.17188/1652683. https://www.osti.gov/servlets/purl/1652683. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1652683,
title = {Materials Data on Er4CdS7 by Materials Project},
author = {The Materials Project},
abstractNote = {Er4CdS7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with four ErS6 octahedra, corners with four equivalent CdS6 octahedra, an edgeedge with one CdS6 octahedra, edges with three equivalent ErS6 octahedra, edges with two equivalent ErS7 pentagonal bipyramids, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 23–69°. There are a spread of Er–S bond distances ranging from 2.69–3.02 Å. In the second Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with two equivalent CdS6 octahedra, corners with six ErS6 octahedra, edges with four ErS6 octahedra, edges with two equivalent ErS7 pentagonal bipyramids, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–69°. There are a spread of Er–S bond distances ranging from 2.69–2.97 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, a cornercorner with one CdS6 octahedra, corners with four ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, and edges with six ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Er–S bond distances ranging from 2.64–2.73 Å. In the fourth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with two equivalent CdS6 octahedra, corners with six ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, edges with three equivalent CdS6 octahedra, and an edgeedge with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–54°. There are a spread of Er–S bond distances ranging from 2.63–2.76 Å. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with three ErS6 octahedra, corners with six ErS7 pentagonal bipyramids, edges with two equivalent CdS6 octahedra, edges with three equivalent ErS6 octahedra, and an edgeedge with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–56°. There are a spread of Cd–S bond distances ranging from 2.65–2.77 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four Er3+ and one Cd2+ atom to form distorted SEr4Cd trigonal bipyramids that share corners with five SEr3Cd tetrahedra, corners with four SEr5 trigonal bipyramids, an edgeedge with one SEr4 tetrahedra, and edges with five SEr4Cd trigonal bipyramids. In the second S2- site, S2- is bonded to three Er3+ and two equivalent Cd2+ atoms to form distorted SEr3Cd2 trigonal bipyramids that share corners with five SEr3Cd tetrahedra, corners with four SEr5 trigonal bipyramids, an edgeedge with one SEr3Cd tetrahedra, and edges with five SEr4Cd trigonal bipyramids. In the third S2- site, S2- is bonded to five Er3+ atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SEr3Cd tetrahedra, corners with six SEr4Cd trigonal bipyramids, edges with three SEr3Cd tetrahedra, and edges with six SEr3Cd2 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Er3+ atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SEr4 tetrahedra, corners with six SEr4Cd trigonal bipyramids, edges with three SEr3Cd tetrahedra, and edges with six SEr4Cd trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Er3+ and one Cd2+ atom to form distorted SEr3Cd tetrahedra that share corners with three SEr3Cd tetrahedra, corners with nine SEr4Cd trigonal bipyramids, and edges with four SEr3Cd2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to four Er3+ atoms to form distorted SEr4 tetrahedra that share corners with three SEr3Cd tetrahedra, corners with nine SEr4Cd trigonal bipyramids, and edges with four SEr4Cd trigonal bipyramids. In the seventh S2- site, S2- is bonded in a square co-planar geometry to two equivalent Er3+ and two equivalent Cd2+ atoms.},
doi = {10.17188/1652683},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}