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Title: Materials Data on Lu2Mn12P7 by Materials Project

Abstract

Lu2Mn12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to six equivalent P atoms. All Lu–P bond lengths are 2.81 Å. In the second Lu site, Lu is bonded in a 6-coordinate geometry to six equivalent P atoms. All Lu–P bond lengths are 2.82 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to four P atoms to form distorted MnP4 tetrahedra that share corners with two equivalent MnP5 square pyramids, corners with twelve MnP4 tetrahedra, edges with two equivalent MnP5 square pyramids, and edges with three MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.29–2.36 Å. In the second Mn site, Mn is bonded to four P atoms to form distorted MnP4 tetrahedra that share corners with two equivalent MnP5 square pyramids, corners with ten MnP4 tetrahedra, edges with four equivalent MnP5 square pyramids, and edges with three MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.22–2.29 Å. In the third Mn site, Mn is bonded to four P atoms to form MnP4 tetrahedramore » that share corners with four equivalent MnP5 square pyramids, corners with ten MnP4 tetrahedra, an edgeedge with one MnP5 square pyramid, and edges with four MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.31–2.33 Å. In the fourth Mn site, Mn is bonded to five P atoms to form distorted MnP5 square pyramids that share corners with four equivalent MnP5 square pyramids, corners with eight MnP4 tetrahedra, edges with four equivalent MnP5 square pyramids, and edges with seven MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.43–2.52 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Lu and seven Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Lu and seven Mn atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Mn atoms.« less

Publication Date:
Other Number(s):
mp-865350
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; Lu2Mn12P7; Lu-Mn-P
OSTI Identifier:
1310632
DOI:
10.17188/1310632

Citation Formats

The Materials Project. Materials Data on Lu2Mn12P7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1310632.
The Materials Project. Materials Data on Lu2Mn12P7 by Materials Project. United States. doi:10.17188/1310632.
The Materials Project. 2020. "Materials Data on Lu2Mn12P7 by Materials Project". United States. doi:10.17188/1310632. https://www.osti.gov/servlets/purl/1310632. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1310632,
title = {Materials Data on Lu2Mn12P7 by Materials Project},
author = {The Materials Project},
abstractNote = {Lu2Mn12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to six equivalent P atoms. All Lu–P bond lengths are 2.81 Å. In the second Lu site, Lu is bonded in a 6-coordinate geometry to six equivalent P atoms. All Lu–P bond lengths are 2.82 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to four P atoms to form distorted MnP4 tetrahedra that share corners with two equivalent MnP5 square pyramids, corners with twelve MnP4 tetrahedra, edges with two equivalent MnP5 square pyramids, and edges with three MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.29–2.36 Å. In the second Mn site, Mn is bonded to four P atoms to form distorted MnP4 tetrahedra that share corners with two equivalent MnP5 square pyramids, corners with ten MnP4 tetrahedra, edges with four equivalent MnP5 square pyramids, and edges with three MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.22–2.29 Å. In the third Mn site, Mn is bonded to four P atoms to form MnP4 tetrahedra that share corners with four equivalent MnP5 square pyramids, corners with ten MnP4 tetrahedra, an edgeedge with one MnP5 square pyramid, and edges with four MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.31–2.33 Å. In the fourth Mn site, Mn is bonded to five P atoms to form distorted MnP5 square pyramids that share corners with four equivalent MnP5 square pyramids, corners with eight MnP4 tetrahedra, edges with four equivalent MnP5 square pyramids, and edges with seven MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.43–2.52 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Lu and seven Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Lu and seven Mn atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Mn atoms.},
doi = {10.17188/1310632},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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