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Title: Materials Data on CrN2 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1337367· OSTI ID:1337367

CrN2 crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.75 Å) Cr–N bond length. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.76 Å) Cr–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent Cr6+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent Cr6+ atoms.

Research Organization:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Contributing Organization:
MIT; UC Berkeley; Duke; U Louvain
DOE Contract Number:
AC02-05CH11231; EDCBEE
OSTI ID:
1337367
Report Number(s):
mp-1014910
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English

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