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Title: Materials Data on KNdGeS4 by Materials Project

Abstract

KNdGeS4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.68 Å. Nd3+ is bonded to seven S2- atoms to form distorted NdS7 pentagonal bipyramids that share corners with two equivalent NdS7 pentagonal bipyramids, a cornercorner with one GeS4 tetrahedra, edges with two equivalent NdS7 pentagonal bipyramids, and edges with three equivalent GeS4 tetrahedra. There are a spread of Nd–S bond distances ranging from 2.88–3.05 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one NdS7 pentagonal bipyramid and edges with three equivalent NdS7 pentagonal bipyramids. There are one shorter (2.20 Å) and three longer (2.24 Å) Ge–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Nd3+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Nd3+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalentmore » Nd3+, and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted see-saw-like geometry to one K1+, two equivalent Nd3+, and one Ge4+ atom.« less

Publication Date:
Other Number(s):
mp-861866
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; KNdGeS4; Ge-K-Nd-S
OSTI Identifier:
1272710
DOI:
10.17188/1272710

Citation Formats

The Materials Project. Materials Data on KNdGeS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272710.
The Materials Project. Materials Data on KNdGeS4 by Materials Project. United States. doi:10.17188/1272710.
The Materials Project. 2020. "Materials Data on KNdGeS4 by Materials Project". United States. doi:10.17188/1272710. https://www.osti.gov/servlets/purl/1272710. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1272710,
title = {Materials Data on KNdGeS4 by Materials Project},
author = {The Materials Project},
abstractNote = {KNdGeS4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.68 Å. Nd3+ is bonded to seven S2- atoms to form distorted NdS7 pentagonal bipyramids that share corners with two equivalent NdS7 pentagonal bipyramids, a cornercorner with one GeS4 tetrahedra, edges with two equivalent NdS7 pentagonal bipyramids, and edges with three equivalent GeS4 tetrahedra. There are a spread of Nd–S bond distances ranging from 2.88–3.05 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one NdS7 pentagonal bipyramid and edges with three equivalent NdS7 pentagonal bipyramids. There are one shorter (2.20 Å) and three longer (2.24 Å) Ge–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Nd3+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Nd3+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Nd3+, and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted see-saw-like geometry to one K1+, two equivalent Nd3+, and one Ge4+ atom.},
doi = {10.17188/1272710},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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