Materials Data on Ba3Ca2(SiN3)2 by Materials Project
Ba3Ca2(SiN3)2 crystallizes in the monoclinic C2/c 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 2.66–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.70–3.33 Å. Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.39–2.84 Å. Si4+ is bonded to four N3- atoms to form edge-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.83 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted L-shaped geometry to four Ba2+, one Ca2+, and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a 1-coordinate geometry to three Ba2+, two equivalent Ca2+, and one Si4+ atom. In the third N3- site, N3- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent Ca2+, and one Si4+ atom.