Materials Data on Cr2B3Os by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1664282· OSTI ID:1664282

Cr2OsB3 is delta Molybdenum Boride-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded in a 7-coordinate geometry to seven B1- atoms. There are a spread of Cr–B bond distances ranging from 2.18–2.30 Å. In the second Cr+2.50+ site, Cr+2.50+ is bonded in a 7-coordinate geometry to seven B1- atoms. There are a spread of Cr–B bond distances ranging from 2.17–2.30 Å. In the third Cr+2.50+ site, Cr+2.50+ is bonded in a 7-coordinate geometry to six Os2- and seven B1- atoms. There are a spread of Cr–Os bond distances ranging from 2.69–2.77 Å. There are a spread of Cr–B bond distances ranging from 2.23–2.36 Å. In the fourth Cr+2.50+ site, Cr+2.50+ is bonded in a 7-coordinate geometry to two equivalent Os2- and seven B1- atoms. Both Cr–Os bond lengths are 2.76 Å. There are a spread of Cr–B bond distances ranging from 2.13–2.40 Å. In the fifth Cr+2.50+ site, Cr+2.50+ is bonded in a 7-coordinate geometry to two equivalent Os2- and seven B1- atoms. Both Cr–Os bond lengths are 2.74 Å. There are a spread of Cr–B bond distances ranging from 2.12–2.41 Å. In the sixth Cr+2.50+ site, Cr+2.50+ is bonded in a 7-coordinate geometry to four equivalent Os2- and seven B1- atoms. There are two shorter (2.70 Å) and two longer (2.73 Å) Cr–Os bond lengths. There are a spread of Cr–B bond distances ranging from 2.20–2.31 Å. In the seventh Cr+2.50+ site, Cr+2.50+ is bonded in a 7-coordinate geometry to four equivalent Os2- and seven B1- atoms. There are two shorter (2.73 Å) and two longer (2.74 Å) Cr–Os bond lengths. There are a spread of Cr–B bond distances ranging from 2.20–2.30 Å. In the eighth Cr+2.50+ site, Cr+2.50+ is bonded in a 7-coordinate geometry to six Os2- and seven B1- atoms. There are a spread of Cr–Os bond distances ranging from 2.69–2.76 Å. There are a spread of Cr–B bond distances ranging from 2.21–2.39 Å. There are four inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 7-coordinate geometry to six Cr+2.50+ and seven B1- atoms. There are a spread of Os–B bond distances ranging from 2.22–2.35 Å. In the second Os2- site, Os2- is bonded in a 5-coordinate geometry to six Cr+2.50+ and seven B1- atoms. There are a spread of Os–B bond distances ranging from 2.25–2.31 Å. In the third Os2- site, Os2- is bonded in a 5-coordinate geometry to six Cr+2.50+ and seven B1- atoms. There are a spread of Os–B bond distances ranging from 2.23–2.35 Å. In the fourth Os2- site, Os2- is bonded in a 5-coordinate geometry to six Cr+2.50+ and seven B1- atoms. There are a spread of Os–B bond distances ranging from 2.26–2.32 Å. There are twelve inequivalent B1- sites. In the first B1- site, B1- is bonded in a 9-coordinate geometry to four Cr+2.50+, three Os2-, and two equivalent B1- atoms. Both B–B bond lengths are 1.77 Å. In the second B1- site, B1- is bonded in a 9-coordinate geometry to five Cr+2.50+, two equivalent Os2-, and two equivalent B1- atoms. Both B–B bond lengths are 1.77 Å. In the third B1- site, B1- is bonded in a 9-coordinate geometry to five Cr+2.50+, two equivalent Os2-, and two equivalent B1- atoms. Both B–B bond lengths are 1.76 Å. In the fourth B1- site, B1- is bonded in a 9-coordinate geometry to four Cr+2.50+, three Os2-, and two equivalent B1- atoms. Both B–B bond lengths are 1.77 Å. In the fifth B1- site, B1- is bonded in a 9-coordinate geometry to six Cr+2.50+, one Os2-, and two equivalent B1- atoms. Both B–B bond lengths are 1.78 Å. In the sixth B1- site, B1- is bonded in a 9-coordinate geometry to six Cr+2.50+, one Os2-, and two equivalent B1- atoms. Both B–B bond lengths are 1.78 Å. In the seventh B1- site, B1- is bonded in a 9-coordinate geometry to three Cr+2.50+, four Os2-, and two equivalent B1- atoms. In the eighth B1- site, B1- is bonded in a 9-coordinate geometry to five Cr+2.50+, two equivalent Os2-, and two equivalent B1- atoms. In the ninth B1- site, B1- is bonded in a 9-coordinate geometry to five Cr+2.50+, two equivalent Os2-, and two equivalent B1- atoms. In the tenth B1- site, B1- is bonded in a 9-coordinate geometry to five Cr+2.50+, two equivalent Os2-, and two equivalent B1- atoms. In the eleventh B1- site, B1- is bonded in a 9-coordinate geometry to five Cr+2.50+, two equivalent Os2-, and two equivalent B1- atoms. In the twelfth B1- site, B1- is bonded in a 9-coordinate geometry to three Cr+2.50+, four Os2-, and two equivalent B1- atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1664282
• Report Number(s): mp-1226478
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Cr-Os
Cr2B3Os
crystal structure