Materials Data on Ca6GaN5 by Materials Project

Dataset · Fri Jul 24 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1192746· OSTI ID:1192746

The Materials Project

Ca6GaN5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ca2+ is bonded to five N3- atoms to form a mixture of distorted corner, edge, and face-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.42–2.80 Å. Ga3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Ga–N bond lengths are 1.88 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent Ca2+ atoms to form distorted edge-sharing NCa6 octahedra. In the second N3- site, N3- is bonded in a 7-coordinate geometry to six equivalent Ca2+ and one Ga3+ atom.

• 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: 1192746
• Report Number(s): mp-17875
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
Ca6GaN5
Ca-Ga-N