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Title: Materials Data on KErP2S7 by Materials Project

Abstract

KErP2S7 crystallizes in the monoclinic P2_1/c 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 3.31–3.59 Å. Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.75–3.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.15 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.03–2.14 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Er3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one P5+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, one Er3+, and one P5+ atom. In the fourth S2- site, S2- is bonded inmore » a distorted T-shaped geometry to two equivalent Er3+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Er3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Er3+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-554741
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; KErP2S7; Er-K-P-S
OSTI Identifier:
1268074
DOI:
10.17188/1268074

Citation Formats

The Materials Project. Materials Data on KErP2S7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268074.
The Materials Project. Materials Data on KErP2S7 by Materials Project. United States. doi:10.17188/1268074.
The Materials Project. 2020. "Materials Data on KErP2S7 by Materials Project". United States. doi:10.17188/1268074. https://www.osti.gov/servlets/purl/1268074. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1268074,
title = {Materials Data on KErP2S7 by Materials Project},
author = {The Materials Project},
abstractNote = {KErP2S7 crystallizes in the monoclinic P2_1/c 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 3.31–3.59 Å. Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.75–3.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.15 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.03–2.14 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Er3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one P5+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, one Er3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Er3+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Er3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Er3+, and one P5+ atom.},
doi = {10.17188/1268074},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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