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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba14Na17CaN6 by Materials Project

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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba14Na7CaN6 by Materials Project

Na7Ba14CaN6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to one Na and six Ba atoms. The Na–Na bond length is 3.61 Å. There are three shorter (4.03 Å) and three longer (4.19 Å) Na–Ba bond lengths. In the second Na site, Na is bonded in a 10-coordinate geometry to two equivalent Na and eight Ba atoms. Both Na–Na bond lengths are 3.77 Å. There are a spread of Na–Ba bond distances ranging from 4.17–4.52 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to five Na and three equivalent Ba atoms. The Na–Na bond length is 3.58 Å. All Na–Ba bond lengths are 4.32 Å. There are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a single-bond geometry to four Na and one N atom. The Ba–N bond length is 2.50 Å. In the second Ba site, Ba is bonded in a 3-coordinate geometry to three equivalent Na and three equivalent N atoms. All Ba–N bond lengths are 2.79 Å. In the third Ba site, Ba is bonded in a 3-coordinate geometry to two Na and three equivalent N atoms. There are a spread of Ba–N bond distances ranging from 2.77–2.80 Å. Ca is bonded in an octahedral geometry to six equivalent N atoms. All Ca–N bond lengths are 2.57 Å. N is bonded to five Ba and one Ca atom to form a mixture of distorted face and corner-sharing NBa5Ca octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba14Na21CaN6 by Materials Project

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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba14Na14CaN6 by Materials Project

Na14Ba14CaN6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to four equivalent Na and four equivalent Ba atoms. All Na–Na bond lengths are 3.65 Å. All Na–Ba bond lengths are 4.09 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to six Na and six Ba atoms. All Na–Na bond lengths are 3.99 Å. There are three shorter (4.28 Å) and three longer (4.39 Å) Na–Ba bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to six Na and three equivalent N atoms. All Ba–N bond lengths are 2.79 Å. In the second Ba site, Ba is bonded in a single-bond geometry to four equivalent Na and one N atom. The Ba–N bond length is 2.53 Å. Ca is bonded in an octahedral geometry to six equivalent N atoms. All Ca–N bond lengths are 2.59 Å. N is bonded to five Ba and one Ca atom to form a mixture of distorted corner and face-sharing NBa5Ca octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba14Na8CaN6 by Materials Project

Na8Ba14CaN6 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a distorted body-centered cubic geometry to five Na and three equivalent Ba atoms. There are a spread of Na–Na bond distances ranging from 3.70–3.95 Å. All Na–Ba bond lengths are 4.18 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to two equivalent Na and six Ba atoms. There are four shorter (4.40 Å) and two longer (4.42 Å) Na–Ba bond lengths. In the third Na site, Na is bonded in a 7-coordinate geometry to one Na and six Ba atoms. There are three shorter (4.14 Å) and three longer (4.33 Å) Na–Ba bond lengths. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six equivalent Ba atoms. All Na–Ba bond lengths are 4.09 Å. There are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to two Na and three equivalent N atoms. There are a spread of Ba–N bond distances ranging from 2.77–2.82 Å. In the second Ba site, Ba is bonded in a single-bond geometry to four Na and one N atom. The Ba–N bond length is 2.50 Å. In the third Ba site, Ba is bonded in a 3-coordinate geometry to three equivalent Na and three equivalent N atoms. All Ba–N bond lengths are 2.76 Å. Ca is bonded in an octahedral geometry to six equivalent N atoms. All Ca–N bond lengths are 2.56 Å. N is bonded to five Ba and one Ca atom to form a mixture of distorted face and corner-sharing NBa5Ca octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗