Materials Data on CaSiN2 by Materials Project
CaSiN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.44–2.49 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 2.41–2.83 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.76 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.78 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two Ca2+ and two equivalent Si4+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three Ca2+ and two equivalent Si4+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Si4+ atoms.