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Title: Materials Data on ZrMnCr by Materials Project

Abstract

ZrCrMn crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Cr, and five Mn atoms. There are two shorter (3.07 Å) and two longer (3.09 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.95–2.98 Å. There are a spread of Zr–Mn bond distances ranging from 2.88–2.95 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Mn atoms. The Zr–Zr bond length is 3.01 Å. There are two shorter (2.93 Å) and three longer (2.94 Å) Zr–Cr bond lengths. There are four shorter (2.93 Å) and three longer (2.94 Å) Zr–Mn bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Zr, two Cr, and four Mn atoms to form CrZr6Mn4Cr2 cuboctahedra that share corners with four CrZr6Mn2Cr4 cuboctahedra, corners with eight MnZr6Cr6 cuboctahedra, edges with six equivalent CrZr6Mn4Cr2 cuboctahedra, faces with eight CrZr6Mn4Cr2 cuboctahedra, and faces with twelve MnZr6Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.56 Å. There are a spreadmore » of Cr–Mn bond distances ranging from 2.45–2.56 Å. In the second Cr site, Cr is bonded to six Zr, four Cr, and two equivalent Mn atoms to form CrZr6Mn2Cr4 cuboctahedra that share corners with eight CrZr6Mn4Cr2 cuboctahedra, corners with ten MnZr6Mn4Cr2 cuboctahedra, edges with two equivalent CrZr6Mn2Cr4 cuboctahedra, edges with four equivalent MnZr6Mn4Cr2 cuboctahedra, faces with eight MnZr6Cr6 cuboctahedra, and faces with ten CrZr6Mn4Cr2 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.52 Å) Cr–Cr bond lengths. There are one shorter (2.52 Å) and one longer (2.54 Å) Cr–Mn bond lengths. In the third Cr site, Cr is bonded to six Zr, four Cr, and two equivalent Mn atoms to form CrZr6Mn2Cr4 cuboctahedra that share corners with eight CrZr6Mn4Cr2 cuboctahedra, corners with ten MnZr6Mn4Cr2 cuboctahedra, edges with two equivalent CrZr6Mn2Cr4 cuboctahedra, edges with four equivalent MnZr6Mn4Cr2 cuboctahedra, faces with eight MnZr6Cr6 cuboctahedra, and faces with ten CrZr6Mn4Cr2 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.53 Å) Cr–Mn bond lengths. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to six Zr and six Cr atoms to form MnZr6Cr6 cuboctahedra that share corners with four equivalent CrZr6Mn4Cr2 cuboctahedra, corners with fourteen MnZr6Cr6 cuboctahedra, edges with six MnZr6Cr6 cuboctahedra, faces with four MnZr6Mn4Cr2 cuboctahedra, and faces with fourteen CrZr6Mn4Cr2 cuboctahedra. In the second Mn site, Mn is bonded to six Zr, two equivalent Cr, and four Mn atoms to form distorted MnZr6Mn4Cr2 cuboctahedra that share corners with eight MnZr6Cr6 cuboctahedra, corners with ten CrZr6Mn4Cr2 cuboctahedra, edges with two equivalent MnZr6Mn4Cr2 cuboctahedra, edges with four equivalent CrZr6Mn2Cr4 cuboctahedra, faces with eight CrZr6Mn4Cr2 cuboctahedra, and faces with ten MnZr6Cr6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.45–2.58 Å. In the third Mn site, Mn is bonded to six Zr, two equivalent Cr, and four Mn atoms to form distorted MnZr6Mn4Cr2 cuboctahedra that share corners with eight MnZr6Cr6 cuboctahedra, corners with ten CrZr6Mn4Cr2 cuboctahedra, edges with two equivalent MnZr6Mn4Cr2 cuboctahedra, edges with four equivalent CrZr6Mn2Cr4 cuboctahedra, faces with eight CrZr6Mn4Cr2 cuboctahedra, and faces with ten MnZr6Cr6 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.58 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded to six Zr, two equivalent Cr, and four Mn atoms to form distorted MnZr6Mn4Cr2 cuboctahedra that share corners with six MnZr6Cr6 cuboctahedra, corners with twelve CrZr6Mn4Cr2 cuboctahedra, edges with six MnZr6Cr6 cuboctahedra, faces with eight MnZr6Mn4Cr2 cuboctahedra, and faces with ten CrZr6Mn4Cr2 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1215296
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; ZrMnCr; Cr-Mn-Zr
OSTI Identifier:
1751330
DOI:
https://doi.org/10.17188/1751330

Citation Formats

The Materials Project. Materials Data on ZrMnCr by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751330.
The Materials Project. Materials Data on ZrMnCr by Materials Project. United States. doi:https://doi.org/10.17188/1751330
The Materials Project. 2020. "Materials Data on ZrMnCr by Materials Project". United States. doi:https://doi.org/10.17188/1751330. https://www.osti.gov/servlets/purl/1751330. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1751330,
title = {Materials Data on ZrMnCr by Materials Project},
author = {The Materials Project},
abstractNote = {ZrCrMn crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Cr, and five Mn atoms. There are two shorter (3.07 Å) and two longer (3.09 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.95–2.98 Å. There are a spread of Zr–Mn bond distances ranging from 2.88–2.95 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Mn atoms. The Zr–Zr bond length is 3.01 Å. There are two shorter (2.93 Å) and three longer (2.94 Å) Zr–Cr bond lengths. There are four shorter (2.93 Å) and three longer (2.94 Å) Zr–Mn bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Zr, two Cr, and four Mn atoms to form CrZr6Mn4Cr2 cuboctahedra that share corners with four CrZr6Mn2Cr4 cuboctahedra, corners with eight MnZr6Cr6 cuboctahedra, edges with six equivalent CrZr6Mn4Cr2 cuboctahedra, faces with eight CrZr6Mn4Cr2 cuboctahedra, and faces with twelve MnZr6Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.56 Å. There are a spread of Cr–Mn bond distances ranging from 2.45–2.56 Å. In the second Cr site, Cr is bonded to six Zr, four Cr, and two equivalent Mn atoms to form CrZr6Mn2Cr4 cuboctahedra that share corners with eight CrZr6Mn4Cr2 cuboctahedra, corners with ten MnZr6Mn4Cr2 cuboctahedra, edges with two equivalent CrZr6Mn2Cr4 cuboctahedra, edges with four equivalent MnZr6Mn4Cr2 cuboctahedra, faces with eight MnZr6Cr6 cuboctahedra, and faces with ten CrZr6Mn4Cr2 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.52 Å) Cr–Cr bond lengths. There are one shorter (2.52 Å) and one longer (2.54 Å) Cr–Mn bond lengths. In the third Cr site, Cr is bonded to six Zr, four Cr, and two equivalent Mn atoms to form CrZr6Mn2Cr4 cuboctahedra that share corners with eight CrZr6Mn4Cr2 cuboctahedra, corners with ten MnZr6Mn4Cr2 cuboctahedra, edges with two equivalent CrZr6Mn2Cr4 cuboctahedra, edges with four equivalent MnZr6Mn4Cr2 cuboctahedra, faces with eight MnZr6Cr6 cuboctahedra, and faces with ten CrZr6Mn4Cr2 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.53 Å) Cr–Mn bond lengths. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to six Zr and six Cr atoms to form MnZr6Cr6 cuboctahedra that share corners with four equivalent CrZr6Mn4Cr2 cuboctahedra, corners with fourteen MnZr6Cr6 cuboctahedra, edges with six MnZr6Cr6 cuboctahedra, faces with four MnZr6Mn4Cr2 cuboctahedra, and faces with fourteen CrZr6Mn4Cr2 cuboctahedra. In the second Mn site, Mn is bonded to six Zr, two equivalent Cr, and four Mn atoms to form distorted MnZr6Mn4Cr2 cuboctahedra that share corners with eight MnZr6Cr6 cuboctahedra, corners with ten CrZr6Mn4Cr2 cuboctahedra, edges with two equivalent MnZr6Mn4Cr2 cuboctahedra, edges with four equivalent CrZr6Mn2Cr4 cuboctahedra, faces with eight CrZr6Mn4Cr2 cuboctahedra, and faces with ten MnZr6Cr6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.45–2.58 Å. In the third Mn site, Mn is bonded to six Zr, two equivalent Cr, and four Mn atoms to form distorted MnZr6Mn4Cr2 cuboctahedra that share corners with eight MnZr6Cr6 cuboctahedra, corners with ten CrZr6Mn4Cr2 cuboctahedra, edges with two equivalent MnZr6Mn4Cr2 cuboctahedra, edges with four equivalent CrZr6Mn2Cr4 cuboctahedra, faces with eight CrZr6Mn4Cr2 cuboctahedra, and faces with ten MnZr6Cr6 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.58 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded to six Zr, two equivalent Cr, and four Mn atoms to form distorted MnZr6Mn4Cr2 cuboctahedra that share corners with six MnZr6Cr6 cuboctahedra, corners with twelve CrZr6Mn4Cr2 cuboctahedra, edges with six MnZr6Cr6 cuboctahedra, faces with eight MnZr6Mn4Cr2 cuboctahedra, and faces with ten CrZr6Mn4Cr2 cuboctahedra.},
doi = {10.17188/1751330},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}