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Title: Materials Data on Mg8P8Ir23 by Materials Project

Abstract

Mg8Ir23P8 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to nine Ir and four P atoms. There are a spread of Mg–Ir bond distances ranging from 2.80–3.25 Å. There are two shorter (2.74 Å) and two longer (2.83 Å) Mg–P bond lengths. In the second Mg site, Mg is bonded in a 11-coordinate geometry to nine Ir and four P atoms. There are a spread of Mg–Ir bond distances ranging from 2.82–3.23 Å. There are two shorter (2.72 Å) and two longer (2.84 Å) Mg–P bond lengths. In the third Mg site, Mg is bonded in a 11-coordinate geometry to nine Ir and four P atoms. There are a spread of Mg–Ir bond distances ranging from 2.77–3.10 Å. There are two shorter (2.79 Å) and two longer (2.80 Å) Mg–P bond lengths. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to nine Ir and four P atoms. There are a spread of Mg–Ir bond distances ranging from 2.77–3.08 Å. There are two shorter (2.78 Å) and two longer (2.79 Å) Mg–P bond lengths. There aremore » thirteen inequivalent Ir sites. In the first Ir site, Ir is bonded in a 11-coordinate geometry to three Mg, six Ir, and two equivalent P atoms. There are a spread of Ir–Ir bond distances ranging from 2.73–2.86 Å. Both Ir–P bond lengths are 2.41 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three Mg, seven Ir, and two equivalent P atoms. There are a spread of Ir–Ir bond distances ranging from 2.74–2.86 Å. Both Ir–P bond lengths are 2.43 Å. In the third Ir site, Ir is bonded in a 10-coordinate geometry to two equivalent Mg, seven Ir, and one P atom. There are a spread of Ir–Ir bond distances ranging from 2.63–2.79 Å. The Ir–P bond length is 2.37 Å. In the fourth Ir site, Ir is bonded to two equivalent Mg, nine Ir, and one P atom to form distorted IrMg2PIr9 cuboctahedra that share corners with three equivalent IrMg2PIr9 cuboctahedra, edges with ten IrMg4P2Ir6 cuboctahedra, and faces with ten IrMg4P2Ir6 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.72–2.76 Å. The Ir–P bond length is 2.36 Å. In the fifth Ir site, Ir is bonded in a 10-coordinate geometry to two equivalent Mg, seven Ir, and one P atom. There are two shorter (2.77 Å) and one longer (2.82 Å) Ir–Ir bond lengths. The Ir–P bond length is 2.36 Å. In the sixth Ir site, Ir is bonded to two equivalent Mg, nine Ir, and one P atom to form distorted IrMg2PIr9 cuboctahedra that share corners with five IrMg4P2Ir6 cuboctahedra, edges with six IrMg2PIr9 cuboctahedra, and faces with ten IrMg4P2Ir6 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.78–2.84 Å. The Ir–P bond length is 2.32 Å. In the seventh Ir site, Ir is bonded in a 11-coordinate geometry to three Mg, six Ir, and two equivalent P atoms. Both Ir–Ir bond lengths are 2.83 Å. Both Ir–P bond lengths are 2.45 Å. In the eighth Ir site, Ir is bonded to three Mg, seven Ir, and two equivalent P atoms to form distorted IrMg3P2Ir7 cuboctahedra that share corners with three equivalent IrMg3P2Ir7 cuboctahedra, edges with eight IrIr12 cuboctahedra, and faces with ten IrMg4P2Ir6 cuboctahedra. There are one shorter (2.67 Å) and two longer (2.78 Å) Ir–Ir bond lengths. Both Ir–P bond lengths are 2.45 Å. In the ninth Ir site, Ir is bonded in a 12-coordinate geometry to six Mg, three Ir, and three P atoms. There are a spread of Ir–P bond distances ranging from 2.29–2.45 Å. In the tenth Ir site, Ir is bonded in a 12-coordinate geometry to six Mg, three Ir, and three P atoms. There are a spread of Ir–P bond distances ranging from 2.31–2.46 Å. In the eleventh Ir site, Ir is bonded to four equivalent Mg, six Ir, and two equivalent P atoms to form distorted face-sharing IrMg4P2Ir6 cuboctahedra. Both Ir–P bond lengths are 2.34 Å. In the twelfth Ir site, Ir is bonded to four equivalent Mg, six Ir, and two equivalent P atoms to form distorted IrMg4P2Ir6 cuboctahedra that share corners with six equivalent IrMg2PIr9 cuboctahedra, edges with eight IrIr12 cuboctahedra, and faces with ten IrMg4P2Ir6 cuboctahedra. Both Ir–P bond lengths are 2.37 Å. In the thirteenth Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share edges with eight IrMg4P2Ir6 cuboctahedra and faces with twelve IrIr12 cuboctahedra. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Mg and five Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Mg and five Ir atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Mg and five Ir atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four Mg and five Ir atoms.« less

Publication Date:
Other Number(s):
mp-1222147
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; Mg8P8Ir23; Ir-Mg-P
OSTI Identifier:
1667257
DOI:
https://doi.org/10.17188/1667257

Citation Formats

The Materials Project. Materials Data on Mg8P8Ir23 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1667257.
The Materials Project. Materials Data on Mg8P8Ir23 by Materials Project. United States. doi:https://doi.org/10.17188/1667257
The Materials Project. 2020. "Materials Data on Mg8P8Ir23 by Materials Project". United States. doi:https://doi.org/10.17188/1667257. https://www.osti.gov/servlets/purl/1667257. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1667257,
title = {Materials Data on Mg8P8Ir23 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg8Ir23P8 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to nine Ir and four P atoms. There are a spread of Mg–Ir bond distances ranging from 2.80–3.25 Å. There are two shorter (2.74 Å) and two longer (2.83 Å) Mg–P bond lengths. In the second Mg site, Mg is bonded in a 11-coordinate geometry to nine Ir and four P atoms. There are a spread of Mg–Ir bond distances ranging from 2.82–3.23 Å. There are two shorter (2.72 Å) and two longer (2.84 Å) Mg–P bond lengths. In the third Mg site, Mg is bonded in a 11-coordinate geometry to nine Ir and four P atoms. There are a spread of Mg–Ir bond distances ranging from 2.77–3.10 Å. There are two shorter (2.79 Å) and two longer (2.80 Å) Mg–P bond lengths. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to nine Ir and four P atoms. There are a spread of Mg–Ir bond distances ranging from 2.77–3.08 Å. There are two shorter (2.78 Å) and two longer (2.79 Å) Mg–P bond lengths. There are thirteen inequivalent Ir sites. In the first Ir site, Ir is bonded in a 11-coordinate geometry to three Mg, six Ir, and two equivalent P atoms. There are a spread of Ir–Ir bond distances ranging from 2.73–2.86 Å. Both Ir–P bond lengths are 2.41 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three Mg, seven Ir, and two equivalent P atoms. There are a spread of Ir–Ir bond distances ranging from 2.74–2.86 Å. Both Ir–P bond lengths are 2.43 Å. In the third Ir site, Ir is bonded in a 10-coordinate geometry to two equivalent Mg, seven Ir, and one P atom. There are a spread of Ir–Ir bond distances ranging from 2.63–2.79 Å. The Ir–P bond length is 2.37 Å. In the fourth Ir site, Ir is bonded to two equivalent Mg, nine Ir, and one P atom to form distorted IrMg2PIr9 cuboctahedra that share corners with three equivalent IrMg2PIr9 cuboctahedra, edges with ten IrMg4P2Ir6 cuboctahedra, and faces with ten IrMg4P2Ir6 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.72–2.76 Å. The Ir–P bond length is 2.36 Å. In the fifth Ir site, Ir is bonded in a 10-coordinate geometry to two equivalent Mg, seven Ir, and one P atom. There are two shorter (2.77 Å) and one longer (2.82 Å) Ir–Ir bond lengths. The Ir–P bond length is 2.36 Å. In the sixth Ir site, Ir is bonded to two equivalent Mg, nine Ir, and one P atom to form distorted IrMg2PIr9 cuboctahedra that share corners with five IrMg4P2Ir6 cuboctahedra, edges with six IrMg2PIr9 cuboctahedra, and faces with ten IrMg4P2Ir6 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.78–2.84 Å. The Ir–P bond length is 2.32 Å. In the seventh Ir site, Ir is bonded in a 11-coordinate geometry to three Mg, six Ir, and two equivalent P atoms. Both Ir–Ir bond lengths are 2.83 Å. Both Ir–P bond lengths are 2.45 Å. In the eighth Ir site, Ir is bonded to three Mg, seven Ir, and two equivalent P atoms to form distorted IrMg3P2Ir7 cuboctahedra that share corners with three equivalent IrMg3P2Ir7 cuboctahedra, edges with eight IrIr12 cuboctahedra, and faces with ten IrMg4P2Ir6 cuboctahedra. There are one shorter (2.67 Å) and two longer (2.78 Å) Ir–Ir bond lengths. Both Ir–P bond lengths are 2.45 Å. In the ninth Ir site, Ir is bonded in a 12-coordinate geometry to six Mg, three Ir, and three P atoms. There are a spread of Ir–P bond distances ranging from 2.29–2.45 Å. In the tenth Ir site, Ir is bonded in a 12-coordinate geometry to six Mg, three Ir, and three P atoms. There are a spread of Ir–P bond distances ranging from 2.31–2.46 Å. In the eleventh Ir site, Ir is bonded to four equivalent Mg, six Ir, and two equivalent P atoms to form distorted face-sharing IrMg4P2Ir6 cuboctahedra. Both Ir–P bond lengths are 2.34 Å. In the twelfth Ir site, Ir is bonded to four equivalent Mg, six Ir, and two equivalent P atoms to form distorted IrMg4P2Ir6 cuboctahedra that share corners with six equivalent IrMg2PIr9 cuboctahedra, edges with eight IrIr12 cuboctahedra, and faces with ten IrMg4P2Ir6 cuboctahedra. Both Ir–P bond lengths are 2.37 Å. In the thirteenth Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share edges with eight IrMg4P2Ir6 cuboctahedra and faces with twelve IrIr12 cuboctahedra. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Mg and five Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Mg and five Ir atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Mg and five Ir atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four Mg and five Ir atoms.},
doi = {10.17188/1667257},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}