U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ho5Ni19P12 by Materials Project
Abstract
Ho5Ni19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six P3- atoms to form distorted HoP6 pentagonal pyramids that share corners with four equivalent HoP6 pentagonal pyramids, corners with twelve NiP4 tetrahedra, edges with two equivalent HoP6 pentagonal pyramids, edges with eight NiP4 tetrahedra, and faces with two equivalent HoP6 pentagonal pyramids. There are two shorter (2.86 Å) and four longer (2.89 Å) Ho–P bond lengths. In the second Ho3+ site, Ho3+ is bonded to six equivalent P3- atoms to form distorted HoP6 pentagonal pyramids that share corners with twelve NiP4 tetrahedra, edges with nine NiP4 tetrahedra, and faces with two equivalent HoP6 pentagonal pyramids. All Ho–P bond lengths are 2.84 Å. There are five inequivalent Ni+1.11+ sites. In the first Ni+1.11+ site, Ni+1.11+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with eight HoP6 pentagonal pyramids, corners with six NiP4 tetrahedra, edges with two equivalent HoP6 pentagonal pyramids, and edges with four equivalent NiP4 tetrahedra. There are two shorter (2.20 Å) and two longer (2.26 Å) Ni–P bond lengths. In the second Ni+1.11+ site, Ni+1.11+ ismore »
- Publication Date:
- Other Number(s):
- mp-16375
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ho-Ni-P; Ho5Ni19P12; crystal structure
- OSTI Identifier:
- 1191845
- DOI:
- https://doi.org/10.17188/1191845
Citation Formats
Materials Data on Ho5Ni19P12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1191845.
Materials Data on Ho5Ni19P12 by Materials Project. United States. doi:https://doi.org/10.17188/1191845
2020.
"Materials Data on Ho5Ni19P12 by Materials Project". United States. doi:https://doi.org/10.17188/1191845. https://www.osti.gov/servlets/purl/1191845. Pub date:Mon Jul 20 04:00:00 UTC 2020
@article{osti_1191845,
title = {Materials Data on Ho5Ni19P12 by Materials Project},
abstractNote = {Ho5Ni19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six P3- atoms to form distorted HoP6 pentagonal pyramids that share corners with four equivalent HoP6 pentagonal pyramids, corners with twelve NiP4 tetrahedra, edges with two equivalent HoP6 pentagonal pyramids, edges with eight NiP4 tetrahedra, and faces with two equivalent HoP6 pentagonal pyramids. There are two shorter (2.86 Å) and four longer (2.89 Å) Ho–P bond lengths. In the second Ho3+ site, Ho3+ is bonded to six equivalent P3- atoms to form distorted HoP6 pentagonal pyramids that share corners with twelve NiP4 tetrahedra, edges with nine NiP4 tetrahedra, and faces with two equivalent HoP6 pentagonal pyramids. All Ho–P bond lengths are 2.84 Å. There are five inequivalent Ni+1.11+ sites. In the first Ni+1.11+ site, Ni+1.11+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with eight HoP6 pentagonal pyramids, corners with six NiP4 tetrahedra, edges with two equivalent HoP6 pentagonal pyramids, and edges with four equivalent NiP4 tetrahedra. There are two shorter (2.20 Å) and two longer (2.26 Å) Ni–P bond lengths. In the second Ni+1.11+ site, Ni+1.11+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four HoP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three HoP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.33 Å. In the third Ni+1.11+ site, Ni+1.11+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent HoP6 pentagonal pyramids, corners with twelve NiP4 tetrahedra, edges with three HoP6 pentagonal pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.23–2.37 Å. In the fourth Ni+1.11+ site, Ni+1.11+ is bonded in a 1-coordinate geometry to five P3- atoms. There are one shorter (2.24 Å) and four longer (2.62 Å) Ni–P bond lengths. In the fifth Ni+1.11+ site, Ni+1.11+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.15 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ho3+ and seven Ni+1.11+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Ho3+ and five Ni+1.11+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ho3+ and seven Ni+1.11+ atoms.},
doi = {10.17188/1191845},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}