skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: 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 » 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°.« less

Publication Date:
Other Number(s):
mp-1104841
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; Ca2Ni10H; Ca-H-Ni
OSTI Identifier:
1694879
DOI:
https://doi.org/10.17188/1694879

Citation Formats

The Materials Project. Materials Data on Ca2Ni10H by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1694879.
The Materials Project. Materials Data on Ca2Ni10H by Materials Project. United States. doi:https://doi.org/10.17188/1694879
The Materials Project. 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 00:00:00 EDT 2018
@article{osti_1694879,
title = {Materials Data on Ca2Ni10H by Materials Project},
author = {The 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}
}