U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca5P12Ir19 by Materials Project
Abstract
Ca5Ir19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to ten Ir and six P atoms. There are a spread of Ca–Ir bond distances ranging from 3.06–3.41 Å. There are two shorter (2.99 Å) and four longer (3.05 Å) Ca–P bond lengths. In the second Ca site, Ca is bonded in a 6-coordinate geometry to nine Ir and six equivalent P atoms. There are six shorter (3.14 Å) and three longer (3.17 Å) Ca–Ir bond lengths. All Ca–P bond lengths are 2.96 Å. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent P atoms. All Ir–P bond lengths are 2.29 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three Ca, five Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.82–2.96 Å. There are a spread of Ir–P bond distances ranging from 2.39–2.44 Å. In the third Ir site, Ir is bonded in a 12-coordinate geometry to three Ca, five Ir,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-18360
- 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; Ca5P12Ir19; Ca-Ir-P
- OSTI Identifier:
- 1193076
- DOI:
- https://doi.org/10.17188/1193076
Citation Formats
The Materials Project. Materials Data on Ca5P12Ir19 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1193076.
The Materials Project. Materials Data on Ca5P12Ir19 by Materials Project. United States. doi:https://doi.org/10.17188/1193076
The Materials Project. 2020.
"Materials Data on Ca5P12Ir19 by Materials Project". United States. doi:https://doi.org/10.17188/1193076. https://www.osti.gov/servlets/purl/1193076. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1193076,
title = {Materials Data on Ca5P12Ir19 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca5Ir19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to ten Ir and six P atoms. There are a spread of Ca–Ir bond distances ranging from 3.06–3.41 Å. There are two shorter (2.99 Å) and four longer (3.05 Å) Ca–P bond lengths. In the second Ca site, Ca is bonded in a 6-coordinate geometry to nine Ir and six equivalent P atoms. There are six shorter (3.14 Å) and three longer (3.17 Å) Ca–Ir bond lengths. All Ca–P bond lengths are 2.96 Å. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent P atoms. All Ir–P bond lengths are 2.29 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three Ca, five Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.82–2.96 Å. There are a spread of Ir–P bond distances ranging from 2.39–2.44 Å. In the third Ir site, Ir is bonded in a 12-coordinate geometry to three Ca, five Ir, and four P atoms. There are two shorter (2.84 Å) and one longer (2.87 Å) Ir–Ir bond lengths. There are a spread of Ir–P bond distances ranging from 2.28–2.61 Å. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to two equivalent Ca, six Ir, and four P atoms. Both Ir–Ir bond lengths are 2.98 Å. There are two shorter (2.36 Å) and two longer (2.42 Å) Ir–P bond lengths. In the fifth Ir site, Ir is bonded in a distorted single-bond geometry to eight Ir and five P atoms. There are one shorter (2.29 Å) and four longer (2.88 Å) Ir–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Ca and seven Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent Ca and five Ir atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Ca and seven Ir atoms.},
doi = {10.17188/1193076},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Jul 20 00:00:00 EDT 2020},
month = {Mon Jul 20 00:00:00 EDT 2020}
}