Materials Data on Ba14Na21CaN6 by Materials Project

Abstract

Na21Ba14CaN6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are nine inequivalent Na sites. In the first Na site, Na is bonded in a 2-coordinate geometry to six Na and two equivalent Ba atoms. There are a spread of Na–Na bond distances ranging from 3.61–3.97 Å. Both Na–Ba bond lengths are 4.27 Å. In the second Na site, Na is bonded in a 9-coordinate geometry to six Na and three Ba atoms. There are a spread of Na–Na bond distances ranging from 3.55–3.81 Å. There are a spread of Na–Ba bond distances ranging from 4.25–4.46 Å. In the third Na site, Na is bonded in a 9-coordinate geometry to five Na and four Ba atoms. The Na–Na bond length is 3.92 Å. There are a spread of Na–Ba bond distances ranging from 4.04–4.17 Å. In the fourth Na site, Na is bonded to four Na and eight Ba atoms to form distorted NaBa8Na4 cuboctahedra that share corners with four equivalent NBa5Ca octahedra, faces with four NaBa8Na4 cuboctahedra, and faces with four NBa5Ca octahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are two shorter (3.64 Å) and two longer (3.81 Å) Na–Na bond lengths. There are a spread of Na–Ba bond distances ranging from 4.03–4.44 Å. In the fifth Na site, Na is bonded to four Na and eight Ba atoms to form distorted NaBa8Na4 cuboctahedra that share corners with four equivalent NBa5Ca octahedra, faces with four equivalent NaBa8Na4 cuboctahedra, and faces with four equivalent NBa5Ca octahedra. The corner-sharing octahedral tilt angles are 15°. There are two shorter (3.55 Å) and two longer (3.81 Å) Na–Na bond lengths. There are four shorter (4.09 Å) and four longer (4.47 Å) Na–Ba bond lengths. In the sixth Na site, Na is bonded in a 12-coordinate geometry to eight Na and four Ba atoms. There are a spread of Na–Na bond distances ranging from 3.75–3.95 Å. There are a spread of Na–Ba bond distances ranging from 4.26–4.49 Å. In the seventh Na site, Na is bonded in a 11-coordinate geometry to five Na and six Ba atoms. There are a spread of Na–Ba bond distances ranging from 4.15–4.35 Å. In the eighth Na site, Na is bonded in a 10-coordinate geometry to six Na and four Ba atoms. There are two shorter (4.35 Å) and two longer (4.38 Å) Na–Ba bond lengths. In the ninth Na site, Na is bonded in a 8-coordinate geometry to seven Na and one Ba atom. The Na–Na bond length is 3.57 Å. The Na–Ba bond length is 4.17 Å. There are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a single-bond geometry to seven Na and one N atom. The Ba–N bond length is 2.52 Å. In the second Ba site, Ba is bonded in a 3-coordinate geometry to six Na and three N atoms. There are a spread of Ba–N bond distances ranging from 2.75–2.83 Å. In the third Ba site, Ba is bonded in a 3-coordinate geometry to four Na and three N atoms. There are one shorter (2.79 Å) and two longer (2.81 Å) Ba–N bond lengths. In the fourth Ba site, Ba is bonded in a 3-coordinate geometry to five Na and three N atoms. There are two shorter (2.75 Å) and one longer (2.83 Å) Ba–N bond lengths. In the fifth Ba site, Ba is bonded in a single-bond geometry to eight Na and one N atom. The Ba–N bond length is 2.53 Å. Ca is bonded in an octahedral geometry to six N atoms. There are four shorter (2.57 Å) and two longer (2.58 Å) Ca–N bond lengths. There are two inequivalent N sites. In the first N site, N is bonded to five Ba and one Ca atom to form distorted NBa5Ca octahedra that share corners with two equivalent NaBa8Na4 cuboctahedra, a cornercorner with one NBa5Ca octahedra, faces with two equivalent NaBa8Na4 cuboctahedra, and faces with four equivalent NBa5Ca octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to five Ba and one Ca atom to form distorted NBa5Ca octahedra that share corners with two equivalent NaBa8Na4 cuboctahedra, a cornercorner with one NBa5Ca octahedra, faces with two NaBa8Na4 cuboctahedra, and faces with four NBa5Ca octahedra. The corner-sharing octahedral tilt angles are 0°.