U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NdZr3Mn8 by Materials Project
Abstract
NdZr3Mn8 is Hexagonal Laves-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Nd is bonded in a 2-coordinate geometry to four Zr and twelve Mn atoms. There are a spread of Nd–Zr bond distances ranging from 3.07–3.18 Å. There are a spread of Nd–Mn bond distances ranging from 2.91–3.06 Å. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to three equivalent Nd, one Zr, and twelve Mn atoms. The Zr–Zr bond length is 3.07 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–3.13 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are two shorter (3.05 Å) and one longer (3.11 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.87–3.02 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to one Nd, three equivalent Zr, and twelve Mn atoms. There are a spread of Zr–Mn bond distances ranging from 2.87–3.01 Å. There are six inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Nd, threemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1220133
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; NdZr3Mn8; Mn-Nd-Zr
- OSTI Identifier:
- 1696068
- DOI:
- https://doi.org/10.17188/1696068
Citation Formats
The Materials Project. Materials Data on NdZr3Mn8 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1696068.
The Materials Project. Materials Data on NdZr3Mn8 by Materials Project. United States. doi:https://doi.org/10.17188/1696068
The Materials Project. 2019.
"Materials Data on NdZr3Mn8 by Materials Project". United States. doi:https://doi.org/10.17188/1696068. https://www.osti.gov/servlets/purl/1696068. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1696068,
title = {Materials Data on NdZr3Mn8 by Materials Project},
author = {The Materials Project},
abstractNote = {NdZr3Mn8 is Hexagonal Laves-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Nd is bonded in a 2-coordinate geometry to four Zr and twelve Mn atoms. There are a spread of Nd–Zr bond distances ranging from 3.07–3.18 Å. There are a spread of Nd–Mn bond distances ranging from 2.91–3.06 Å. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to three equivalent Nd, one Zr, and twelve Mn atoms. The Zr–Zr bond length is 3.07 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–3.13 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are two shorter (3.05 Å) and one longer (3.11 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.87–3.02 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to one Nd, three equivalent Zr, and twelve Mn atoms. There are a spread of Zr–Mn bond distances ranging from 2.87–3.01 Å. There are six inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Nd, three equivalent Zr, and six Mn atoms to form MnNd3Zr3Mn6 cuboctahedra that share corners with twelve MnNd2Zr4Mn6 cuboctahedra, edges with six equivalent MnNd3Zr3Mn6 cuboctahedra, and faces with twenty MnZr6Mn6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.59–2.69 Å. In the second Mn site, Mn is bonded to six Zr and six Mn atoms to form MnZr6Mn6 cuboctahedra that share corners with twelve MnNd2Zr4Mn6 cuboctahedra, edges with six equivalent MnZr6Mn6 cuboctahedra, and faces with twenty MnNd3Zr3Mn6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.46–2.55 Å. In the third Mn site, Mn is bonded to two equivalent Nd, four Zr, and six Mn atoms to form MnNd2Zr4Mn6 cuboctahedra that share corners with eighteen MnNd3Zr3Mn6 cuboctahedra, edges with six MnNd2Zr4Mn6 cuboctahedra, and faces with eighteen MnNd3Zr3Mn6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.39–2.57 Å. In the fourth Mn site, Mn is bonded to two equivalent Nd, four Zr, and six Mn atoms to form MnNd2Zr4Mn6 cuboctahedra that share corners with eighteen MnNd3Zr3Mn6 cuboctahedra, edges with six MnNd2Zr4Mn6 cuboctahedra, and faces with eighteen MnNd3Zr3Mn6 cuboctahedra. In the fifth Mn site, Mn is bonded to one Nd, five Zr, and six Mn atoms to form MnNdZr5Mn6 cuboctahedra that share corners with eighteen MnNd3Zr3Mn6 cuboctahedra, edges with six MnNd2Zr4Mn6 cuboctahedra, and faces with eighteen MnNd3Zr3Mn6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.43–2.55 Å. In the sixth Mn site, Mn is bonded to one Nd, five Zr, and six Mn atoms to form MnNdZr5Mn6 cuboctahedra that share corners with eighteen MnNd3Zr3Mn6 cuboctahedra, edges with six MnNd2Zr4Mn6 cuboctahedra, and faces with eighteen MnNd3Zr3Mn6 cuboctahedra.},
doi = {10.17188/1696068},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}