Materials Data on Ca3(AlN2)2 by Materials Project

doi:10.17188/1204272

Title: Materials Data on Ca3(AlN2)2 by Materials Project

Dataset
Other Related Research

Abstract

Ca3(AlN2)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ca–N bond distances ranging from 2.42–3.02 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.32–2.65 Å. In the third Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Ca–N bond distances ranging from 2.43–2.48 Å. In the fourth Ca2+ site, Ca2+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.43–2.52 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.40–3.01 Å. In the sixth Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 square pyramids that share corners with three AlN4 tetrahedra and edges with three AlN4 tetrahedra. There are a spread of Ca–N bond distances rangingmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-29820

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Ca3(AlN2)2; Al-Ca-N

OSTI Identifier:: 1204272

DOI:: https://doi.org/10.17188/1204272

Citation Formats


                    The Materials Project. Materials Data on Ca3(AlN2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204272.

Copy to clipboard


                    The Materials Project. Materials Data on Ca3(AlN2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204272

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Ca3(AlN2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204272.  https://www.osti.gov/servlets/purl/1204272. Pub date:Wed Jul 15 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1204272,

  title        = {Materials Data on Ca3(AlN2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca3(AlN2)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ca–N bond distances ranging from 2.42–3.02 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.32–2.65 Å. In the third Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Ca–N bond distances ranging from 2.43–2.48 Å. In the fourth Ca2+ site, Ca2+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.43–2.52 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.40–3.01 Å. In the sixth Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 square pyramids that share corners with three AlN4 tetrahedra and edges with three AlN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.39–2.62 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with two equivalent CaN5 square pyramids, corners with four AlN4 tetrahedra, and an edgeedge with one AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.84–1.97 Å. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with four AlN4 tetrahedra, an edgeedge with one CaN5 square pyramid, and an edgeedge with one AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.84–1.97 Å. In the third Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with four AlN4 tetrahedra and an edgeedge with one CaN5 square pyramid. There are a spread of Al–N bond distances ranging from 1.89–1.95 Å. In the fourth Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share a cornercorner with one CaN5 square pyramid, corners with four AlN4 tetrahedra, and an edgeedge with one CaN5 square pyramid. There are a spread of Al–N bond distances ranging from 1.86–1.95 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ca2+ and two Al3+ atoms to form distorted NCa4Al2 octahedra that share corners with four NCa4Al2 octahedra and edges with two NCa5Al octahedra. The corner-sharing octahedra tilt angles range from 9–68°. In the second N3- site, N3- is bonded in a 3-coordinate geometry to three Ca2+ and three Al3+ atoms. In the third N3- site, N3- is bonded to five Ca2+ and one Al3+ atom to form a mixture of corner and edge-sharing NCa5Al octahedra. The corner-sharing octahedra tilt angles range from 11–52°. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three Ca2+ and two Al3+ atoms. In the fifth N3- site, N3- is bonded to five Ca2+ and one Al3+ atom to form a mixture of distorted corner and edge-sharing NCa5Al octahedra. The corner-sharing octahedra tilt angles range from 9–65°. In the sixth N3- site, N3- is bonded to four Ca2+ and two Al3+ atoms to form distorted NCa4Al2 octahedra that share corners with six NCa4Al2 octahedra and edges with two NCa5Al octahedra. The corner-sharing octahedra tilt angles range from 11–68°. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to three Ca2+ and two Al3+ atoms. In the eighth N3- site, N3- is bonded in a 3-coordinate geometry to three Ca2+ and three Al3+ atoms.},

  doi          = {10.17188/1204272},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1204272

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on Ca3(AlN2)2 by Materials Project

Dataset The Materials Project

Ca3(AlN2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six N3- atoms to form distorted CaN6 octahedra that share corners with seven CaN6 octahedra, corners with six equivalent AlN4 tetrahedra, edges with six equivalent CaN6 octahedra, edges with three equivalent AlN4 tetrahedra, and a faceface with one CaN6 octahedra. The corner-sharing octahedra tilt angles range from 15–66°. There are a spread of Ca–N bond distances ranging from 2.45–2.93 Å. In the second Ca2+ site, Ca2+ is bonded to six N3- atoms tomore »« less
Materials Data on Ca3(AlN2)2 by Materials Project

Dataset The Materials Project

Ca3(AlN2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ca–N bond distances ranging from 2.43–2.97 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.39–3.13 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging frommore »« less
Materials Data on Ba3(AlN2)2 by Materials Project

Dataset The Materials Project

Ba3(AlN2)2 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.17 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.67–2.92 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form edge-sharing AlN4 tetrahedra. There is twomore »« less
Materials Data on Sr3(AlN2)2 by Materials Project

Dataset The Materials Project

Sr3(AlN2)2 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 octahedra that share corners with six equivalent AlN4 tetrahedra, edges with two equivalent SrN6 octahedra, and edges with three equivalent AlN4 tetrahedra. There are a spread of Sr–N bond distances ranging from 2.70–2.96 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Sr–N bond distances ranging from 2.52–2.79 Å. There are two inequivalentmore »« less
Materials Data on Mg3(AlN2)2 by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Similar Records