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DOE OSTI2020

Materials Data on BaN6 by Materials Project

Ba(N3)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine N+0.33- atoms. There are a spread of Ba–N bond distances ranging from 2.92–3.07 Å. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one N+0.33- atom. The N–N bond length is 1.19 Å. In the second N+0.33- site, N+0.33- is bonded to three equivalent Ba2+ and one N+0.33- atom to form a mixture of distorted corner and edge-sharing NBa3N tetrahedra. The N–N bond length is 1.19 Å. In the third N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.18 Å. In the fourth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one N+0.33- atom. In the fifth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one N+0.33- atom. The N–N bond length is 1.19 Å. In the sixth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba9(NbN6)2 by Materials Project

Ba9(NbN6)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to seven N+2.33- atoms. There are a spread of Ba–N bond distances ranging from 2.70–3.29 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N+2.33- atoms. There are a spread of Ba–N bond distances ranging from 2.83–3.35 Å. In the third Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to eight N+2.33- atoms. There are a spread of Ba–N bond distances ranging from 2.62–3.35 Å. In the fourth Ba2+ site, Ba2+ is bonded to five N+2.33- atoms to form distorted BaN5 trigonal bipyramids that share corners with two BaN6 octahedra, corners with two NbN4 tetrahedra, corners with four BaN5 trigonal bipyramids, edges with four BaN6 octahedra, an edgeedge with one NbN4 tetrahedra, and an edgeedge with one BaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 77–87°. There are a spread of Ba–N bond distances ranging from 2.71–3.29 Å. In the fifth Ba2+ site, Ba2+ is bonded to five N+2.33- atoms to form distorted BaN5 trigonal bipyramids that share corners with two BaN6 octahedra, corners with four NbN4 tetrahedra, a cornercorner with one BaN5 trigonal bipyramid, edges with two BaN6 octahedra, and an edgeedge with one BaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 16–100°. There are a spread of Ba–N bond distances ranging from 2.71–3.03 Å. In the sixth Ba2+ site, Ba2+ is bonded to six N+2.33- atoms to form distorted BaN6 octahedra that share corners with two equivalent BaN6 octahedra, a cornercorner with one NbN4 tetrahedra, edges with two equivalent BaN6 octahedra, an edgeedge with one NbN4 tetrahedra, and edges with four BaN5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Ba–N bond distances ranging from 2.74–3.13 Å. In the seventh Ba2+ site, Ba2+ is bonded to six N+2.33- atoms to form distorted BaN6 octahedra that share a cornercorner with one BaN6 octahedra, a cornercorner with one NbN4 tetrahedra, corners with two BaN5 trigonal bipyramids, edges with three BaN6 octahedra, an edgeedge with one NbN4 tetrahedra, and edges with three BaN5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ba–N bond distances ranging from 2.57–3.25 Å. In the eighth Ba2+ site, Ba2+ is bonded to six N+2.33- atoms to form distorted BaN6 octahedra that share corners with three BaN6 octahedra, a cornercorner with one NbN4 tetrahedra, corners with two BaN5 trigonal bipyramids, edges with two BaN6 octahedra, edges with two NbN4 tetrahedra, and edges with three BaN5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–37°. There are a spread of Ba–N bond distances ranging from 2.87–3.17 Å. In the ninth Ba2+ site, Ba2+ is bonded to five N+2.33- atoms to form distorted BaN5 trigonal bipyramids that share corners with four NbN4 tetrahedra, corners with three equivalent BaN5 trigonal bipyramids, and edges with four BaN6 octahedra. There are a spread of Ba–N bond distances ranging from 2.65–3.28 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four N+2.33- atoms to form NbN4 tetrahedra that share corners with three BaN6 octahedra, corners with five BaN5 trigonal bipyramids, an edgeedge with one BaN6 octahedra, and an edgeedge with one BaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 56–85°. There are a spread of Nb–N bond distances ranging from 1.97–2.03 Å. In the second Nb5+ site, Nb5+ is bonded to four N+2.33- atoms to form NbN4 tetrahedra that share corners with five BaN5 trigonal bipyramids and edges with three BaN6 octahedra. There are a spread of Nb–N bond distances ranging from 1.96–2.01 Å. There are twelve inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a 5-coordinate geometry to four Ba2+ and one Nb5+ atom. In the second N+2.33- site, N+2.33- is bonded in a 5-coordinate geometry to four Ba2+ and one Nb5+ atom. In the third N+2.33- site, N+2.33- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the fourth N+2.33- site, N+2.33- is bonded to six Ba2+ atoms to form a mixture of corner and edge-sharing NBa6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. In the fifth N+2.33- site, N+2.33- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb5+ atom. In the sixth N+2.33- site, N+2.33- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb5+ atom. In the seventh N+2.33- site, N+2.33- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the eighth N+2.33- site, N+2.33- is bonded to five Ba2+ and one Nb5+ atom to form distorted NBa5Nb octahedra that share corners with two equivalent NBa6 octahedra and edges with three NBa5Nb octahedra. The corner-sharing octahedra tilt angles range from 20–24°. In the ninth N+2.33- site, N+2.33- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb5+ atom. In the tenth N+2.33- site, N+2.33- is bonded in a 4-coordinate geometry to four Ba2+ and one N+2.33- atom. The N–N bond length is 1.19 Å. In the eleventh N+2.33- site, N+2.33- is bonded in a 6-coordinate geometry to five Ba2+ and one N+2.33- atom. The N–N bond length is 1.19 Å. In the twelfth N+2.33- site, N+2.33- is bonded in a 2-coordinate geometry to two Ba2+ and two N+2.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ga3N5 by Materials Project

Ba3Ga3N5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six N3- atoms to form distorted BaN6 pentagonal pyramids that share corners with eight GaN4 tetrahedra and edges with four GaN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.75–2.93 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.92–3.15 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.71–3.29 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.75–3.08 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share a cornercorner with one BaN6 pentagonal pyramid, corners with two GaN4 tetrahedra, an edgeedge with one BaN6 pentagonal pyramid, and edges with two GaN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.94–2.09 Å. In the second Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with two equivalent BaN6 pentagonal pyramids, corners with two GaN4 tetrahedra, and edges with two GaN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.94–2.08 Å. In the third Ga3+ site, Ga3+ is bonded to four N3- atoms to form distorted GaN4 tetrahedra that share a cornercorner with one BaN6 pentagonal pyramid, corners with two GaN4 tetrahedra, an edgeedge with one BaN6 pentagonal pyramid, and edges with two GaN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 2.00–2.03 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Ba2+ and two Ga3+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Ba2+ and two Ga3+ atoms. In the third N3- site, N3- is bonded to three Ba2+ and three Ga3+ atoms to form a mixture of distorted corner and edge-sharing NBa3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 24–83°. In the fourth N3- site, N3- is bonded to three Ba2+ and three Ga3+ atoms to form a mixture of distorted corner and edge-sharing NBa3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 24–83°. In the fifth N3- site, N3- is bonded in a 6-coordinate geometry to four Ba2+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8B5N10F by Materials Project

Ba8(BN2)5F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seventeen inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six N3- atoms to form edge-sharing BaN6 octahedra. There are a spread of Ba–N bond distances ranging from 2.85–2.97 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.22 Å. In the third Ba2+ site, Ba2+ is bonded to five N3- and one F1- atom to form distorted BaN5F octahedra that share corners with three BaN4F2 octahedra and edges with two equivalent BaN5F octahedra. The corner-sharing octahedra tilt angles range from 53–72°. There are a spread of Ba–N bond distances ranging from 2.78–3.10 Å. The Ba–F bond length is 2.71 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.25 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.23 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.19 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.72–3.23 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.76–3.15 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.09 Å. In the tenth Ba2+ site, Ba2+ is bonded to four N3- and two equivalent F1- atoms to form BaN4F2 octahedra that share corners with two equivalent BaN5F octahedra and edges with six BaN6 octahedra. The corner-sharing octahedra tilt angles range from 53–72°. There are a spread of Ba–N bond distances ranging from 2.81–2.88 Å. There are one shorter (2.71 Å) and one longer (2.78 Å) Ba–F bond lengths. In the eleventh Ba2+ site, Ba2+ is bonded to four N3- and two equivalent F1- atoms to form BaN4F2 octahedra that share corners with two equivalent BaN5F octahedra and edges with six BaN4F2 octahedra. The corner-sharing octahedra tilt angles range from 56–72°. There are a spread of Ba–N bond distances ranging from 2.82–2.85 Å. There are one shorter (2.70 Å) and one longer (2.75 Å) Ba–F bond lengths. In the twelfth Ba2+ site, Ba2+ is bonded to six N3- atoms to form edge-sharing BaN6 octahedra. There are a spread of Ba–N bond distances ranging from 2.86–2.95 Å. In the thirteenth Ba2+ site, Ba2+ is bonded to five N3- and one F1- atom to form a mixture of edge and corner-sharing BaN5F octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Ba–N bond distances ranging from 2.82–2.97 Å. The Ba–F bond length is 2.69 Å. In the fourteenth Ba2+ site, Ba2+ is bonded to five N3- and one F1- atom to form BaN5F octahedra that share a cornercorner with one BaN5F octahedra and edges with six BaN4F2 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ba–N bond distances ranging from 2.82–2.91 Å. The Ba–F bond length is 2.71 Å. In the fifteenth Ba2+ site, Ba2+ is bonded to five N3- and one F1- atom to form distorted BaN5F octahedra that share corners with three BaN4F2 octahedra and edges with two equivalent BaN5F octahedra. The corner-sharing octahedra tilt angles range from 56–72°. There are a spread of Ba–N bond distances ranging from 2.78–3.11 Å. The Ba–F bond length is 2.69 Å. In the sixteenth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.70–3.24 Å. In the seventeenth Ba2+ site, Ba2+ is bonded to six N3- atoms to form edge-sharing BaN6 octahedra. There are a spread of Ba–N bond distances ranging from 2.82–3.03 Å. There are ten inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.35 Å) and one longer (1.36 Å) B–N bond length. In the second B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) B–N bond length. In the third B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. Both B–N bond lengths are 1.35 Å. In the fourth B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) B–N bond length. In the fifth B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.36 Å) B–N bond length. In the sixth B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. Both B–N bond lengths are 1.35 Å. In the seventh B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.36 Å) B–N bond length. In the eighth B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.35 Å) and one longer (1.36 Å) B–N bond length. In the ninth B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) B–N bond length. In the tenth B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) B–N bond length. There are twenty inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the seventh N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the eighth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the ninth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the tenth N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the eleventh N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the twelfth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the thirteenth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the fourteenth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the fifteenth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the sixteenth N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the seventeenth N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the eighteenth N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the nineteenth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the twentieth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ atoms to form corner-sharing FBa4 tetrahedra. In the second F1- site, F1- is bonded to four Ba2+ atoms to form corner-sharing FBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Na(BN2)3 by Materials Project

NaBa4(BN2)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent N3- atoms to form NaN6 octahedra that share faces with eight equivalent BaN6 octahedra. All Na–N bond lengths are 2.64 Å. Ba2+ is bonded to six equivalent N3- atoms to form BaN6 octahedra that share corners with six equivalent BaN6 octahedra, edges with six equivalent BaN6 octahedra, and faces with two equivalent NaN6 octahedra. The corner-sharing octahedral tilt angles are 26°. All Ba–N bond lengths are 2.90 Å. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.36 Å. N3- is bonded in a distorted single-bond geometry to one Na1+, four equivalent Ba2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaReN3 by Materials Project

BaReN3 is Esseneite-derived structured and crystallizes in the monoclinic C2/c 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 a spread of Ba–N bond distances ranging from 2.82–3.16 Å. In the second Ba2+ site, Ba2+ is bonded to six N3- atoms to form BaN6 octahedra that share corners with six equivalent ReN4 tetrahedra and edges with two equivalent BaN6 octahedra. There are a spread of Ba–N bond distances ranging from 2.71–2.86 Å. Re7+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with three equivalent BaN6 octahedra and corners with two equivalent ReN4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–70°. There are a spread of Re–N bond distances ranging from 1.76–1.93 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three Ba2+ and one Re7+ atom. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Re7+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to two Ba2+ and one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCN2 by Materials Project

BaCN2 is Potassium Silver Cyanide-derived structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent N3- atoms to form a mixture of distorted edge and corner-sharing BaN6 pentagonal pyramids. There are a spread of Ba–N bond distances ranging from 2.78–2.91 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. N3- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one C4+ atom.

36 MATERIALS SCIENCE↗