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Materials Data on Nd2CuSi3Rh2 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1750760· OSTI ID:1750760
Nd2Rh2CuSi3 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two Nd2Rh2CuSi3 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Nd+2.50+ sites. In the first Nd+2.50+ site, Nd+2.50+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Nd–Si bond distances ranging from 3.17–3.24 Å. In the second Nd+2.50+ site, Nd+2.50+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are four shorter (3.21 Å) and two longer (3.26 Å) Nd–Si bond lengths. There are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded in a bent 120 degrees geometry to two equivalent Si4- atoms. Both Rh–Si bond lengths are 2.33 Å. In the second Rh3+ site, Rh3+ is bonded in a bent 120 degrees geometry to two equivalent Si4- atoms. Both Rh–Si bond lengths are 2.37 Å. Cu1+ is bonded in a distorted single-bond geometry to one Si4- atom. The Cu–Si bond length is 2.27 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent Nd+2.50+, four Rh3+, and one Si4- atom. The Si–Si bond length is 2.46 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Nd+2.50+, one Cu1+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.40 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six Nd+2.50+ and three Si4- 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:
1750760
Report Number(s):
mp-1220293
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Cu-Nd-Rh-Si
Nd2CuSi3Rh2
crystal structure