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Title: Materials Data on Ca5P12Rh19 by Materials Project

Abstract

Ca5Rh19P12 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 Rh and six P atoms. There are a spread of Ca–Rh bond distances ranging from 3.06–3.36 Å. All Ca–P bond lengths are 3.04 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to nine Rh and six equivalent P atoms. There are six shorter (3.14 Å) and three longer (3.20 Å) Ca–Rh bond lengths. All Ca–P bond lengths are 2.98 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent P atoms. All Rh–P bond lengths are 2.30 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to three Ca, five Rh, and four P atoms. There are a spread of Rh–Rh bond distances ranging from 2.79–2.91 Å. There are one shorter (2.40 Å) and three longer (2.43 Å) Rh–P bond lengths. In the third Rh site, Rh is bonded in a 12-coordinate geometry to three Ca, five Rh, and four P atoms. Theremore » are one shorter (2.85 Å) and two longer (2.89 Å) Rh–Rh bond lengths. There are a spread of Rh–P bond distances ranging from 2.31–2.54 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Ca, four equivalent Rh, and four P atoms. There are two shorter (2.35 Å) and two longer (2.36 Å) Rh–P bond lengths. In the fifth Rh site, Rh is bonded in a distorted single-bond geometry to six Rh and five P atoms. There are one shorter (2.29 Å) and four longer (2.79 Å) Rh–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 Rh atoms. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent Ca and five Rh atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Ca and seven Rh atoms.« less

Publication Date:
Other Number(s):
mp-10582
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; Ca5P12Rh19; Ca-P-Rh
OSTI Identifier:
1187212
DOI:
https://doi.org/10.17188/1187212

Citation Formats

The Materials Project. Materials Data on Ca5P12Rh19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1187212.
The Materials Project. Materials Data on Ca5P12Rh19 by Materials Project. United States. doi:https://doi.org/10.17188/1187212
The Materials Project. 2020. "Materials Data on Ca5P12Rh19 by Materials Project". United States. doi:https://doi.org/10.17188/1187212. https://www.osti.gov/servlets/purl/1187212. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1187212,
title = {Materials Data on Ca5P12Rh19 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca5Rh19P12 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 Rh and six P atoms. There are a spread of Ca–Rh bond distances ranging from 3.06–3.36 Å. All Ca–P bond lengths are 3.04 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to nine Rh and six equivalent P atoms. There are six shorter (3.14 Å) and three longer (3.20 Å) Ca–Rh bond lengths. All Ca–P bond lengths are 2.98 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent P atoms. All Rh–P bond lengths are 2.30 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to three Ca, five Rh, and four P atoms. There are a spread of Rh–Rh bond distances ranging from 2.79–2.91 Å. There are one shorter (2.40 Å) and three longer (2.43 Å) Rh–P bond lengths. In the third Rh site, Rh is bonded in a 12-coordinate geometry to three Ca, five Rh, and four P atoms. There are one shorter (2.85 Å) and two longer (2.89 Å) Rh–Rh bond lengths. There are a spread of Rh–P bond distances ranging from 2.31–2.54 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Ca, four equivalent Rh, and four P atoms. There are two shorter (2.35 Å) and two longer (2.36 Å) Rh–P bond lengths. In the fifth Rh site, Rh is bonded in a distorted single-bond geometry to six Rh and five P atoms. There are one shorter (2.29 Å) and four longer (2.79 Å) Rh–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 Rh atoms. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent Ca and five Rh atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Ca and seven Rh atoms.},
doi = {10.17188/1187212},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}