DOI: 10.17188/1274128
title: Materials Data on Ba2Nd7Si11N23 by Materials Project

description: Ba2Nd7Si11N23 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are four shorter (3.39 Å) and four longer (3.51 Å) Ba–N bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.73–3.25 Å. There are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to seven N3- atoms. There are a spread of Nd–N bond distances ranging from 2.36–2.86 Å. In the second Nd3+ site, Nd3+ is bonded to seven N3- atoms to form distorted NdN7 hexagonal pyramids that share corners with three equivalent NdN7 hexagonal pyramids, corners with two equivalent SiN4 tetrahedra, and edges with six SiN4 tetrahedra. There are a spread of Nd–N bond distances ranging from 2.60–2.88 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Nd–N bond distances ranging from 2.25–2.78 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Nd–N bond distances ranging from 2.28–2.93 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four SiN4 tetrahedra and edges with two equivalent NdN7 hexagonal pyramids. There is three shorter (1.71 Å) and one longer (1.78 Å) Si–N bond length. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four SiN4 tetrahedra and an edgeedge with one NdN7 hexagonal pyramid. There are a spread of Si–N bond distances ranging from 1.70–1.79 Å. In the third 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 1.71–1.76 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four equivalent NdN7 hexagonal pyramids and corners with two equivalent SiN4 tetrahedra. There is two shorter (1.71 Å) and two longer (1.79 Å) Si–N bond length. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four SiN4 tetrahedra and edges with two equivalent NdN7 hexagonal pyramids. There is one shorter (1.69 Å) and three longer (1.72 Å) Si–N bond length. There are eleven inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Nd3+ and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Si4+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to three Ba2+, one Nd3+, and two equivalent Si4+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to two Ba2+, two Nd3+, and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to three Nd3+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a 4-coordinate geometry to two Nd3+ and two Si4+ atoms. In the seventh N3- site, N3- is bonded in a distorted square co-planar geometry to two equivalent Nd3+ and two equivalent Si4+ atoms. In the eighth N3- site, N3- is bonded in a distorted see-saw-like geometry to three Nd3+ and one Si4+ atom. In the ninth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Nd3+ and two Si4+ atoms. In the tenth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Nd3+ and two equivalent Si4+ atoms. In the eleventh N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Si4+ atoms.