Materials Data on Ca3N2 by Materials Project

Dataset · Wed Jul 22 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1189415· OSTI ID:1189415

The Materials Project

Ca3N2 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Ca2N sheets oriented in the (0, 0, 1) direction and two CaN sheets oriented in the (0, 0, 1) direction. In each Ca2N sheet, Ca2+ is bonded in a 3-coordinate geometry to three equivalent N3- atoms. All Ca–N bond lengths are 2.52 Å. N3- is bonded to six equivalent Ca2+ atoms to form distorted edge-sharing NCa6 octahedra. In each CaN sheet, Ca2+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Ca–N bond lengths are 2.25 Å. N3- is bonded in a trigonal planar geometry to three equivalent Ca2+ 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: 1189415
• Report Number(s): mp-13148
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
Ca3N2
Ca-N