Materials Data on Pr16Re25B24 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1708670· OSTI ID:1708670

Pr16Re25B24 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to one Pr and six B atoms. The Pr–Pr bond length is 3.20 Å. There are a spread of Pr–B bond distances ranging from 2.83–3.28 Å. In the second Pr site, Pr is bonded in a 5-coordinate geometry to three Pr, nine Re, and six B atoms. There are one shorter (3.11 Å) and two longer (3.15 Å) Pr–Pr bond lengths. There are a spread of Pr–Re bond distances ranging from 3.10–3.44 Å. There are a spread of Pr–B bond distances ranging from 2.77–3.27 Å. In the third Pr site, Pr is bonded in a 6-coordinate geometry to three Pr, nine Re, and six B atoms. There are one shorter (3.10 Å) and one longer (3.17 Å) Pr–Pr bond lengths. There are a spread of Pr–Re bond distances ranging from 3.10–3.43 Å. There are a spread of Pr–B bond distances ranging from 2.80–3.26 Å. In the fourth Pr site, Pr is bonded in a 6-coordinate geometry to one Pr and six B atoms. The Pr–Pr bond length is 3.20 Å. There are a spread of Pr–B bond distances ranging from 2.80–3.28 Å. In the fifth Pr site, Pr is bonded in a 12-coordinate geometry to three Pr, nine Re, and six B atoms. There are a spread of Pr–Re bond distances ranging from 3.21–3.41 Å. All Pr–B bond lengths are 2.81 Å. In the sixth Pr site, Pr is bonded in a 12-coordinate geometry to three Pr, nine Re, and six B atoms. There are a spread of Pr–Re bond distances ranging from 3.30–3.42 Å. There are two shorter (2.83 Å) and four longer (2.84 Å) Pr–B bond lengths. There are nine inequivalent Re sites. In the first Re site, Re is bonded in a 2-coordinate geometry to four Pr and four B atoms. There are two shorter (2.23 Å) and two longer (2.26 Å) Re–B bond lengths. In the second Re site, Re is bonded in a 2-coordinate geometry to four Pr and four B atoms. There are two shorter (2.23 Å) and two longer (2.26 Å) Re–B bond lengths. In the third Re site, Re is bonded in a 2-coordinate geometry to six Pr and four B atoms. There are two shorter (2.23 Å) and two longer (2.27 Å) Re–B bond lengths. In the fourth Re site, Re is bonded in a 2-coordinate geometry to two equivalent Pr and four B atoms. There are two shorter (2.23 Å) and two longer (2.26 Å) Re–B bond lengths. In the fifth Re site, Re is bonded in a distorted L-shaped geometry to two Pr and two equivalent B atoms. Both Re–B bond lengths are 2.24 Å. In the sixth Re site, Re is bonded in a distorted L-shaped geometry to four Pr, one Re, and two equivalent B atoms. The Re–Re bond length is 2.89 Å. Both Re–B bond lengths are 2.24 Å. In the seventh Re site, Re is bonded in a distorted L-shaped geometry to one Pr and two equivalent B atoms. Both Re–B bond lengths are 2.25 Å. In the eighth Re site, Re is bonded in a distorted L-shaped geometry to five Pr, one Re, and two equivalent B atoms. The Re–Re bond length is 2.88 Å. There are one shorter (2.24 Å) and one longer (2.25 Å) Re–B bond lengths. In the ninth Re site, Re is bonded in a cuboctahedral geometry to six Pr and six Re atoms. There are six inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to four Pr, four Re, and one B atom. The B–B bond length is 1.87 Å. In the second B site, B is bonded in a 7-coordinate geometry to four Pr, four Re, and one B atom. The B–B bond length is 1.88 Å. In the third B site, B is bonded in a 7-coordinate geometry to four Pr, four Re, and one B atom. The B–B bond length is 1.88 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to four Pr, two Re, and three B atoms. There is one shorter (1.85 Å) and one longer (1.88 Å) B–B bond length. In the fifth B site, B is bonded in a 9-coordinate geometry to four Pr, two Re, and three B atoms. There is one shorter (1.85 Å) and one longer (1.86 Å) B–B bond length. In the sixth B site, B is bonded in a 9-coordinate geometry to four Pr, two Re, and three B 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: 1708670
• Report Number(s): mp-1220630
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Pr-Re
Pr16Re25B24
crystal structure