U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca7(B7Rh10)2 by Materials Project
Abstract
Ca7(Rh10B7)2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to two Ca, twelve Rh, and six equivalent B atoms. There are one shorter (2.99 Å) and one longer (3.07 Å) Ca–Ca bond lengths. There are a spread of Ca–Rh bond distances ranging from 3.12–3.21 Å. There are four shorter (3.24 Å) and two longer (3.25 Å) Ca–B bond lengths. In the second Ca site, Ca is bonded in a 6-coordinate geometry to one Ca, ten Rh, and six equivalent B atoms. There are a spread of Ca–Rh bond distances ranging from 3.03–3.29 Å. There are two shorter (2.95 Å) and four longer (3.22 Å) Ca–B bond lengths. In the third Ca site, Ca is bonded in a 12-coordinate geometry to two equivalent Ca, twelve Rh, and six equivalent B atoms. Both Ca–Ca bond lengths are 2.96 Å. There are four shorter (3.16 Å) and eight longer (3.17 Å) Ca–Rh bond lengths. There are four shorter (3.23 Å) and two longer (3.26 Å) Ca–B bond lengths. In the fourth Ca site, Ca is bonded in a 12-coordinate geometry to twomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-568511
- 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; Ca7(B7Rh10)2; B-Ca-Rh
- OSTI Identifier:
- 1274469
- DOI:
- https://doi.org/10.17188/1274469
Citation Formats
The Materials Project. Materials Data on Ca7(B7Rh10)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1274469.
The Materials Project. Materials Data on Ca7(B7Rh10)2 by Materials Project. United States. doi:https://doi.org/10.17188/1274469
The Materials Project. 2020.
"Materials Data on Ca7(B7Rh10)2 by Materials Project". United States. doi:https://doi.org/10.17188/1274469. https://www.osti.gov/servlets/purl/1274469. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1274469,
title = {Materials Data on Ca7(B7Rh10)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca7(Rh10B7)2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to two Ca, twelve Rh, and six equivalent B atoms. There are one shorter (2.99 Å) and one longer (3.07 Å) Ca–Ca bond lengths. There are a spread of Ca–Rh bond distances ranging from 3.12–3.21 Å. There are four shorter (3.24 Å) and two longer (3.25 Å) Ca–B bond lengths. In the second Ca site, Ca is bonded in a 6-coordinate geometry to one Ca, ten Rh, and six equivalent B atoms. There are a spread of Ca–Rh bond distances ranging from 3.03–3.29 Å. There are two shorter (2.95 Å) and four longer (3.22 Å) Ca–B bond lengths. In the third Ca site, Ca is bonded in a 12-coordinate geometry to two equivalent Ca, twelve Rh, and six equivalent B atoms. Both Ca–Ca bond lengths are 2.96 Å. There are four shorter (3.16 Å) and eight longer (3.17 Å) Ca–Rh bond lengths. There are four shorter (3.23 Å) and two longer (3.26 Å) Ca–B bond lengths. In the fourth Ca site, Ca is bonded in a 12-coordinate geometry to two Ca, twelve Rh, and six equivalent B atoms. There are a spread of Ca–Rh bond distances ranging from 3.14–3.19 Å. There are four shorter (3.23 Å) and two longer (3.25 Å) Ca–B bond lengths. In the fifth Ca site, Ca is bonded in a 12-coordinate geometry to two Ca, twelve Rh, and six equivalent B atoms. There are one shorter (2.96 Å) and one longer (2.99 Å) Ca–Ca bond lengths. There are a spread of Ca–Rh bond distances ranging from 3.14–3.19 Å. There are four shorter (3.23 Å) and two longer (3.25 Å) Ca–B bond lengths. There are seven inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Ca and four equivalent B atoms. All Rh–B bond lengths are 2.13 Å. In the second Rh site, Rh is bonded in a distorted square co-planar geometry to four Ca and four B atoms. There are two shorter (2.18 Å) and two longer (2.21 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded in a distorted square co-planar geometry to four Ca and four B atoms. There are two shorter (2.18 Å) and two longer (2.19 Å) Rh–B bond lengths. In the fourth Rh site, Rh is bonded in a distorted square co-planar geometry to four Ca and four B atoms. There are two shorter (2.18 Å) and two longer (2.19 Å) Rh–B bond lengths. In the fifth Rh site, Rh is bonded in a distorted square co-planar geometry to four Ca and four B atoms. There are two shorter (2.14 Å) and two longer (2.20 Å) Rh–B bond lengths. In the sixth Rh site, Rh is bonded in a distorted square co-planar geometry to four Ca and four B atoms. All Rh–B bond lengths are 2.18 Å. In the seventh Rh site, Rh is bonded in a distorted square co-planar geometry to four Ca and four B atoms. There are two shorter (2.18 Å) and two longer (2.19 Å) Rh–B bond lengths. There are five inequivalent B sites. In the first B site, B is bonded in a 5-coordinate geometry to three equivalent Ca and five Rh atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Ca and six Rh atoms. All B–Rh bond lengths are 2.18 Å. In the third B site, B is bonded in a 6-coordinate geometry to three equivalent Ca and six Rh atoms. There are two shorter (3.23 Å) and one longer (3.26 Å) B–Ca bond lengths. Both B–Rh bond lengths are 2.18 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to three equivalent Ca and six Rh atoms. In the fifth B site, B is bonded in a 6-coordinate geometry to three equivalent Ca and six Rh atoms.},
doi = {10.17188/1274469},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.