U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca2Ni10H by Materials Project
Abstract
Ca2Ni10H crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted rectangular see-saw-like geometry to ten Ni and two equivalent H atoms. There are two shorter (2.76 Å) and eight longer (3.21 Å) Ca–Ni bond lengths. Both Ca–H bond lengths are 2.48 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Ca–Ni bond distances ranging from 2.84–3.17 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted single-bond geometry to one Ca, four Ni, and one H atom. There are two shorter (2.41 Å) and two longer (2.43 Å) Ni–Ni bond lengths. The Ni–H bond length is 1.63 Å. In the second Ni site, Ni is bonded in a single-bond geometry to two equivalent Ca, six Ni, and one H atom. There are two shorter (2.42 Å) and four longer (2.51 Å) Ni–Ni bond lengths. The Ni–H bond length is 1.74 Å. In the third Ni site, Ni is bonded to four Ca and eight Ni atoms to form NiCa4Ni8 cuboctahedramore »
- Publication Date:
- Other Number(s):
- mp-1104841
- 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; Ca-H-Ni; Ca2Ni10H; crystal structure
- OSTI Identifier:
- 1694879
- DOI:
- https://doi.org/10.17188/1694879
Citation Formats
Materials Data on Ca2Ni10H by Materials Project. United States: N. p., 2018.
Web. doi:10.17188/1694879.
Materials Data on Ca2Ni10H by Materials Project. United States. doi:https://doi.org/10.17188/1694879
2018.
"Materials Data on Ca2Ni10H by Materials Project". United States. doi:https://doi.org/10.17188/1694879. https://www.osti.gov/servlets/purl/1694879. Pub date:Wed Jul 18 04:00:00 UTC 2018
@article{osti_1694879,
title = {Materials Data on Ca2Ni10H by Materials Project},
abstractNote = {Ca2Ni10H crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted rectangular see-saw-like geometry to ten Ni and two equivalent H atoms. There are two shorter (2.76 Å) and eight longer (3.21 Å) Ca–Ni bond lengths. Both Ca–H bond lengths are 2.48 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Ca–Ni bond distances ranging from 2.84–3.17 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted single-bond geometry to one Ca, four Ni, and one H atom. There are two shorter (2.41 Å) and two longer (2.43 Å) Ni–Ni bond lengths. The Ni–H bond length is 1.63 Å. In the second Ni site, Ni is bonded in a single-bond geometry to two equivalent Ca, six Ni, and one H atom. There are two shorter (2.42 Å) and four longer (2.51 Å) Ni–Ni bond lengths. The Ni–H bond length is 1.74 Å. In the third Ni site, Ni is bonded to four Ca and eight Ni atoms to form NiCa4Ni8 cuboctahedra that share corners with twelve NiCa4Ni8 cuboctahedra, corners with two equivalent HCa2Ni4 octahedra, edges with six NiCa4Ni8 cuboctahedra, faces with six NiCa4Ni8 cuboctahedra, and faces with two equivalent HCa2Ni4 octahedra. The corner-sharing octahedral tilt angles are 70°. There are two shorter (2.41 Å) and two longer (2.47 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six Ni atoms. There are two shorter (2.41 Å) and one longer (2.43 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded in a distorted single-bond geometry to two equivalent Ca, six Ni, and one H atom. All Ni–Ni bond lengths are 2.52 Å. The Ni–H bond length is 2.11 Å. In the sixth Ni site, Ni is bonded to four Ca and eight Ni atoms to form NiCa4Ni8 cuboctahedra that share corners with twelve NiCa4Ni8 cuboctahedra, corners with two equivalent HCa2Ni4 octahedra, edges with six NiCa4Ni8 cuboctahedra, faces with six NiCa4Ni8 cuboctahedra, and faces with two equivalent HCa2Ni4 octahedra. The corner-sharing octahedral tilt angles are 64°. Both Ni–Ni bond lengths are 2.47 Å. H is bonded to two equivalent Ca and four Ni atoms to form distorted HCa2Ni4 octahedra that share corners with eight NiCa4Ni8 cuboctahedra, corners with two equivalent HCa2Ni4 octahedra, and faces with eight NiCa4Ni8 cuboctahedra. The corner-sharing octahedral tilt angles are 9°.},
doi = {10.17188/1694879},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}