High-Throughput Identification of Electrides from All Known Inorganic Materials

Lee A. Burton; Francesco Ricci; Wei Chen; Gian Marco Rignanese; Geoffroy Hautier

doi:https://doi.org/10.1021/acs.chemmater.8b02526

High-Throughput Identification of Electrides from All Known Inorganic Materials

Lee A. Burton, Francesco Ricci, Wei Chen, Gian Marco Rignanese, Geoffroy Hautier

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

Abstract

In this paper, we present the results of a large-scale, high-throughput computational search for electrides among all known inorganic materials. Analyzing a database of density functional theory results on more than 60»000 compounds, we identify 65 new electride candidates and recover 4 already known. We report on all these candidates and discuss the structural and chemical factors leading to electride formation. Among these candidates, our work identifies the first partially filled 3d transition-metal-containing electrides Ba₃CrN₃ and Sr₃CrN₃, an unexpected finding that contravenes conventional chemistry.

Original language	English
Pages (from-to)	7521-7526
Number of pages	6
Journal	Chemistry of Materials
Volume	30
Issue number	21
DOIs	https://doi.org/10.1021/acs.chemmater.8b02526
State	Published - 13 Nov 2018
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Chemistry
General Chemical Engineering
Materials Chemistry

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https://doi.org/10.1021/acs.chemmater.8b02526

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title = "High-Throughput Identification of Electrides from All Known Inorganic Materials",

abstract = "In this paper, we present the results of a large-scale, high-throughput computational search for electrides among all known inorganic materials. Analyzing a database of density functional theory results on more than 60»000 compounds, we identify 65 new electride candidates and recover 4 already known. We report on all these candidates and discuss the structural and chemical factors leading to electride formation. Among these candidates, our work identifies the first partially filled 3d transition-metal-containing electrides Ba3CrN3 and Sr3CrN3, an unexpected finding that contravenes conventional chemistry.",

author = "Burton, {Lee A.} and Francesco Ricci and Wei Chen and Rignanese, {Gian Marco} and Geoffroy Hautier",

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doi = "https://doi.org/10.1021/acs.chemmater.8b02526",

language = "الإنجليزيّة",

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T1 - High-Throughput Identification of Electrides from All Known Inorganic Materials

AU - Burton, Lee A.

AU - Ricci, Francesco

AU - Chen, Wei

AU - Rignanese, Gian Marco

AU - Hautier, Geoffroy

PY - 2018/11/13

Y1 - 2018/11/13

N2 - In this paper, we present the results of a large-scale, high-throughput computational search for electrides among all known inorganic materials. Analyzing a database of density functional theory results on more than 60»000 compounds, we identify 65 new electride candidates and recover 4 already known. We report on all these candidates and discuss the structural and chemical factors leading to electride formation. Among these candidates, our work identifies the first partially filled 3d transition-metal-containing electrides Ba3CrN3 and Sr3CrN3, an unexpected finding that contravenes conventional chemistry.

AB - In this paper, we present the results of a large-scale, high-throughput computational search for electrides among all known inorganic materials. Analyzing a database of density functional theory results on more than 60»000 compounds, we identify 65 new electride candidates and recover 4 already known. We report on all these candidates and discuss the structural and chemical factors leading to electride formation. Among these candidates, our work identifies the first partially filled 3d transition-metal-containing electrides Ba3CrN3 and Sr3CrN3, an unexpected finding that contravenes conventional chemistry.

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U2 - https://doi.org/10.1021/acs.chemmater.8b02526

DO - https://doi.org/10.1021/acs.chemmater.8b02526

M3 - مقالة

SN - 0897-4756

VL - 30

SP - 7521

EP - 7526

JO - Chemistry of Materials

JF - Chemistry of Materials

IS - 21

ER -

High-Throughput Identification of Electrides from All Known Inorganic Materials

Abstract

All Science Journal Classification (ASJC) codes

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