Ba                         3                         CrN                         3                         H: A New Nitride-Hydride with Trigonal Planar Cr                         4+

Nathaniel W. Falb; Jennifer N. Neu; Tiglet Besara; Jeffrey B. Whalen; David J. Singh; Theo Siegrist

doi:10.1021/acs.inorgchem.8b03367

Ba ₃ CrN ₃ H: A New Nitride-Hydride with Trigonal Planar Cr ⁴⁺

Nathaniel W. Falb, Jennifer N. Neu, Tiglet Besara, Jeffrey B. Whalen, David J. Singh, Theo Siegrist

Research output: Contribution to journal › Article › peer-review

13 Scopus citations

Abstract

The nitride-hydride Ba ₃ CrN ₃ H was obtained in single crystalline form using flux growth techniques based on alkaline earth metals. Ba ₃ CrN ₃ H crystallizes in the hexagonal space group P6 ₃ /m (Nr 176), with the lattice parameters a = 8.0270(2) Å, c = 5.6240(1) Å, and Z = 2. The structure comprises [CrN ₃ ] ^5- trigonal planar units and [HBa ₆ ] ¹¹⁺ octahedral units. The presence of anionic hydrogen in the structure has been verified by ¹ H NMR experiments. DFT calculations show that the addition of hydrogen increases the stability of the phase versus Ba ₃ CrN ₃ . The two d-electrons of Cr ⁴⁺ are located in the nonbonding d _{z ²} orbital, rendering Ba ₃ CrN ₃ H nonmagnetic and insulating.

Original language	English
Pages (from-to)	3302-3307
Number of pages	6
Journal	Inorganic Chemistry
Volume	58
Issue number	5
DOIs	https://doi.org/10.1021/acs.inorgchem.8b03367
State	Published - Mar 4 2019
Externally published	Yes

Funding

Work at the University of Missouri is supported by the Department of Energy, Office of Science, Basic Energy Sciences, Award # DE-SC0019114. N.F., J.N., and T.S. acknowledge support from the National Science Foundation under NSF DMR-1606952. Part of the work was carried out at the National High Magnetic Field Laboratory, which is supported by the National Science Foundation under NSF DMR-1157490, DMR-1644779, and the State of Florida.

Funders	Funder number
State of Florida
National Science Foundation	DMR-1644779, DMR-1606952, DMR-1157490
U.S. Department of Energy
Office of Science
Basic Energy Sciences	DE-SC0019114

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@article{51e13518a88c48f9882cba09b7ffee34,

title = "Ba 3 CrN 3 H: A New Nitride-Hydride with Trigonal Planar Cr 4+",

abstract = " The nitride-hydride Ba 3 CrN 3 H was obtained in single crystalline form using flux growth techniques based on alkaline earth metals. Ba 3 CrN 3 H crystallizes in the hexagonal space group P6 3 /m (Nr 176), with the lattice parameters a = 8.0270(2) {\AA}, c = 5.6240(1) {\AA}, and Z = 2. The structure comprises [CrN 3 ] 5- trigonal planar units and [HBa 6 ] 11+ octahedral units. The presence of anionic hydrogen in the structure has been verified by 1 H NMR experiments. DFT calculations show that the addition of hydrogen increases the stability of the phase versus Ba 3 CrN 3 . The two d-electrons of Cr 4+ are located in the nonbonding d z 2 orbital, rendering Ba 3 CrN 3 H nonmagnetic and insulating.",

author = "Falb, {Nathaniel W.} and Neu, {Jennifer N.} and Tiglet Besara and Whalen, {Jeffrey B.} and Singh, {David J.} and Theo Siegrist",

note = "Publisher Copyright: {\textcopyright} 2019 American Chemical Society.",

year = "2019",

month = mar,

day = "4",

doi = "10.1021/acs.inorgchem.8b03367",

language = "English",

volume = "58",

pages = "3302--3307",

journal = "Inorganic Chemistry",

issn = "0020-1669",

publisher = "American Chemical Society",

number = "5",

}

Ba ₃ CrN ₃ H: A New Nitride-Hydride with Trigonal Planar Cr ⁴⁺. / Falb, Nathaniel W.; Neu, Jennifer N.; Besara, Tiglet et al.
In: Inorganic Chemistry, Vol. 58, No. 5, 04.03.2019, p. 3302-3307.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - Ba 3 CrN 3 H

T2 - A New Nitride-Hydride with Trigonal Planar Cr 4+

AU - Falb, Nathaniel W.

AU - Neu, Jennifer N.

AU - Besara, Tiglet

AU - Whalen, Jeffrey B.

AU - Singh, David J.

AU - Siegrist, Theo

PY - 2019/3/4

Y1 - 2019/3/4

N2 - The nitride-hydride Ba 3 CrN 3 H was obtained in single crystalline form using flux growth techniques based on alkaline earth metals. Ba 3 CrN 3 H crystallizes in the hexagonal space group P6 3 /m (Nr 176), with the lattice parameters a = 8.0270(2) Å, c = 5.6240(1) Å, and Z = 2. The structure comprises [CrN 3 ] 5- trigonal planar units and [HBa 6 ] 11+ octahedral units. The presence of anionic hydrogen in the structure has been verified by 1 H NMR experiments. DFT calculations show that the addition of hydrogen increases the stability of the phase versus Ba 3 CrN 3 . The two d-electrons of Cr 4+ are located in the nonbonding d z 2 orbital, rendering Ba 3 CrN 3 H nonmagnetic and insulating.

AB - The nitride-hydride Ba 3 CrN 3 H was obtained in single crystalline form using flux growth techniques based on alkaline earth metals. Ba 3 CrN 3 H crystallizes in the hexagonal space group P6 3 /m (Nr 176), with the lattice parameters a = 8.0270(2) Å, c = 5.6240(1) Å, and Z = 2. The structure comprises [CrN 3 ] 5- trigonal planar units and [HBa 6 ] 11+ octahedral units. The presence of anionic hydrogen in the structure has been verified by 1 H NMR experiments. DFT calculations show that the addition of hydrogen increases the stability of the phase versus Ba 3 CrN 3 . The two d-electrons of Cr 4+ are located in the nonbonding d z 2 orbital, rendering Ba 3 CrN 3 H nonmagnetic and insulating.

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U2 - 10.1021/acs.inorgchem.8b03367

DO - 10.1021/acs.inorgchem.8b03367

M3 - Article

C2 - 30762348

AN - SCOPUS:85062092342

SN - 0020-1669

VL - 58

SP - 3302

EP - 3307

JO - Inorganic Chemistry

JF - Inorganic Chemistry

IS - 5

ER -

Ba ₃ CrN ₃ H: A New Nitride-Hydride with Trigonal Planar Cr ⁴⁺

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