Materials Data on Ba14Na17CaN6 by Materials Project

Abstract

Na17Ba14CaN6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Na sites. In the first Na site, Na is bonded to six Na and six Ba atoms to form NaBa6Na6 cuboctahedra that share corners with six NBa5Ca octahedra, edges with two equivalent NBa5Ca octahedra, and faces with two equivalent NaBa5Na7 cuboctahedra. The corner-sharing octahedra tilt angles range from 34–47°. There are a spread of Na–Na bond distances ranging from 3.71–3.98 Å. There are a spread of Na–Ba bond distances ranging from 4.28–4.43 Å. In the second Na site, Na is bonded to seven Na and five Ba atoms to form distorted NaBa5Na7 cuboctahedra that share a cornercorner with one NaBa5Na7 cuboctahedra, corners with five NBa5Ca octahedra, an edgeedge with one NaBa5Na7 cuboctahedra, an edgeedge with one NBa5Ca octahedra, and a faceface with one NaBa6Na6 cuboctahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of Na–Na bond distances ranging from 3.66–3.98 Å. There are a spread of Na–Ba bond distances ranging from 4.28–4.46 Å. In the third Na site, Na is bonded in a 10-coordinate geometry to four Na and three Ba atoms. There are a spread of Na–Na bond distances ranging from 3.66–3.91 Å. There are a spread of Na–Ba bond distances ranging from 4.21–4.31 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to five Na and three Ba atoms. There are a spread of Na–Na bond distances ranging from 3.63–4.02 Å. There are a spread of Na–Ba bond distances ranging from 3.98–4.28 Å. In the fifth Na site, Na is bonded in a 10-coordinate geometry to seven Na and three Ba atoms. There are a spread of Na–Na bond distances ranging from 3.56–4.01 Å. There are a spread of Na–Ba bond distances ranging from 4.22–4.37 Å. In the sixth Na site, Na is bonded in a 10-coordinate geometry to four Na and three Ba atoms. There are one shorter (3.63 Å) and one longer (3.83 Å) Na–Na bond lengths. There are a spread of Na–Ba bond distances ranging from 4.01–4.33 Å. In the seventh 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 3.63–3.90 Å. There are a spread of Na–Ba bond distances ranging from 4.03–4.28 Å. In the eighth Na site, Na is bonded in a 8-coordinate geometry to seven Na and one Ba atom. There are one shorter (3.61 Å) and one longer (3.84 Å) Na–Na bond lengths. The Na–Ba bond length is 4.19 Å. In the ninth Na site, Na is bonded in a 8-coordinate geometry to six Na and two Ba atoms. There are one shorter (4.28 Å) and one longer (4.32 Å) Na–Ba bond lengths. There are seven inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to three Na and three N atoms. There are two shorter (2.77 Å) and one longer (2.80 Å) Ba–N bond lengths. In the second Ba site, Ba is bonded in a 3-coordinate geometry to three Na and three N atoms. There are one shorter (2.77 Å) and two longer (2.79 Å) Ba–N bond lengths. In the third Ba site, Ba is bonded in a 3-coordinate geometry to one Na and three N atoms. There are a spread of Ba–N bond distances ranging from 2.75–2.79 Å. In the fourth Ba site, Ba is bonded in a 3-coordinate geometry to three Na and three N atoms. There are a spread of Ba–N bond distances ranging from 2.79–2.81 Å. In the fifth Ba site, Ba is bonded in a single-bond geometry to five Na and one N atom. The Ba–N bond length is 2.50 Å. In the sixth Ba site, Ba is bonded in a single-bond geometry to five Na and one N atom. The Ba–N bond length is 2.52 Å. In the seventh Ba site, Ba is bonded in a single-bond geometry to six Na and one N atom. The Ba–N bond length is 2.51 Å. Ca is bonded in an octahedral geometry to six N atoms. All Ca–N bond lengths are 2.56 Å. There are three 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 NaBa6Na6 cuboctahedra, a cornercorner with one NBa5Ca octahedra, an edgeedge with one NaBa5Na7 cuboctahedra, and faces with four 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 four NaBa6Na6 cuboctahedra, a cornercorner with one NBa5Ca octahedra, and faces with four NBa5Ca octahedra. The corner-sharing octahedral tilt angles are 0°. In the third N site, N is bonded to five Ba and one Ca atom to form distorted NBa5Ca octahedra that share corners with two equivalent NaBa5Na7 cuboctahedra, a cornercorner with one NBa5Ca octahedra, an edgeedge with one NaBa6Na6 cuboctahedra, and faces with four NBa5Ca octahedra. The corner-sharing octahedral tilt angles are 0°.