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DOE OSTI2020

Materials Data on BaYbAl2Si2N5O2 by Materials Project

BaYbAl2Si2N5O2 crystallizes in the triclinic P1 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 four N3- and four O2- atoms. There are a spread of Ba–N bond distances ranging from 2.84–3.02 Å. There are a spread of Ba–O bond distances ranging from 2.57–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to one N3- and two O2- atoms. The Ba–N bond length is 2.84 Å. There are one shorter (2.56 Å) and one longer (2.65 Å) Ba–O bond lengths. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 5-coordinate geometry to three N3- and two O2- atoms. There are a spread of Yb–N bond distances ranging from 2.33–2.52 Å. There are one shorter (2.44 Å) and one longer (2.57 Å) Yb–O bond lengths. In the second Yb3+ site, Yb3+ is bonded to three N3- and three O2- atoms to form distorted YbN3O3 pentagonal pyramids that share corners with two AlN2O2 tetrahedra, corners with three SiN4 tetrahedra, and an edgeedge with one AlN2O2 tetrahedra. There are a spread of Yb–N bond distances ranging from 2.57–2.66 Å. There are two shorter (2.40 Å) and one longer (2.43 Å) Yb–O bond lengths. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted rectangular see-saw-like geometry to three N3- and one O2- atom. There are a spread of Al–N bond distances ranging from 1.88–2.08 Å. The Al–O bond length is 1.78 Å. In the second Al3+ site, Al3+ is bonded to two N3- and two O2- atoms to form distorted AlN2O2 tetrahedra that share a cornercorner with one YbN3O3 pentagonal pyramid, corners with two SiN4 tetrahedra, and an edgeedge with one YbN3O3 pentagonal pyramid. There is one shorter (1.94 Å) and one longer (1.98 Å) Al–N bond length. There is one shorter (1.78 Å) and one longer (1.88 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded in a 5-coordinate geometry to three N3- and two O2- atoms. There are a spread of Al–N bond distances ranging from 1.97–2.01 Å. There is one shorter (1.85 Å) and one longer (1.89 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to three N3- and one O2- atom to form distorted AlN3O tetrahedra that share a cornercorner with one YbN3O3 pentagonal pyramid and corners with two SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.91–1.95 Å. The Al–O bond length is 1.76 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in an L-shaped geometry to two N3- atoms. There is one shorter (1.69 Å) and one longer (1.78 Å) Si–N bond length. In the second Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Si–N bond distances ranging from 1.80–1.93 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one YbN3O3 pentagonal pyramid and corners with two AlN2O2 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.87 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent YbN3O3 pentagonal pyramids and corners with two AlN2O2 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.78 Å. There are ten inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Yb3+, one Al3+, and two Si4+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to one Ba2+, one Yb3+, two Al3+, and one Si4+ atom. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to one Yb3+, two Al3+, and one Si4+ atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to two Al3+ and two N3- atoms. There is one shorter (1.50 Å) and one longer (1.52 Å) N–N bond length. In the seventh N3- site, N3- is bonded in a 3-coordinate geometry to one Yb3+, two Al3+, and one N3- atom. In the eighth N3- site, N3- is bonded in a 4-coordinate geometry to one Yb3+ and three Si4+ atoms. In the ninth N3- site, N3- is bonded in a 5-coordinate geometry to two Ba2+, one Yb3+, one Al3+, and one Si4+ atom. In the tenth N3- site, N3- is bonded in a 2-coordinate geometry to one Al3+, one Si4+, and one N3- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Yb3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Yb3+, and two Al3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, one Yb3+, and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two Yb3+, and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Yb2Al4Si3(N5O2)2 by Materials Project

Ba2Yb2Al4Si3(N5O2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Yb3+ and eight N+2.60- atoms. The Ba–Yb bond length is 2.87 Å. There are a spread of Ba–N bond distances ranging from 2.63–3.23 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four N+2.60- and four O2- atoms. There are a spread of Ba–N bond distances ranging from 2.75–2.94 Å. There are a spread of Ba–O bond distances ranging from 2.59–3.05 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 4-coordinate geometry to one Ba2+, one N+2.60-, and three O2- atoms. The Yb–N bond length is 2.30 Å. There are a spread of Yb–O bond distances ranging from 2.22–2.43 Å. In the second Yb3+ site, Yb3+ is bonded in a 5-coordinate geometry to five N+2.60- atoms. There are a spread of Yb–N bond distances ranging from 2.31–2.62 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to three N+2.60- and one O2- atom to form AlN3O tetrahedra that share corners with two SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.81–2.05 Å. The Al–O bond length is 1.85 Å. In the second Al3+ site, Al3+ is bonded in a trigonal non-coplanar geometry to two N+2.60- and one O2- atom. There is one shorter (1.87 Å) and one longer (1.88 Å) Al–N bond length. The Al–O bond length is 1.86 Å. In the third Al3+ site, Al3+ is bonded in a trigonal planar geometry to three N+2.60- atoms. There are a spread of Al–N bond distances ranging from 1.84–1.94 Å. In the fourth Al3+ site, Al3+ is bonded in a rectangular see-saw-like geometry to three N+2.60- and one O2- atom. There are a spread of Al–N bond distances ranging from 1.91–2.00 Å. The Al–O bond length is 1.88 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three N+2.60- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one AlN3O tetrahedra and a cornercorner with one SiN2O2 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.84 Å. The Si–O bond length is 1.66 Å. In the second Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to three N+2.60- atoms. There are a spread of Si–N bond distances ranging from 1.72–1.91 Å. In the third Si4+ site, Si4+ is bonded to two N+2.60- and two O2- atoms to form SiN2O2 tetrahedra that share a cornercorner with one AlN3O tetrahedra and a cornercorner with one SiN3O tetrahedra. There is one shorter (1.69 Å) and one longer (1.77 Å) Si–N bond length. There is one shorter (1.64 Å) and one longer (1.68 Å) Si–O bond length. There are ten inequivalent N+2.60- sites. In the first N+2.60- site, N+2.60- is bonded in a 2-coordinate geometry to one Ba2+, one Yb3+, two Si4+, and one N+2.60- atom. The N–N bond length is 1.39 Å. In the second N+2.60- site, N+2.60- is bonded in a 4-coordinate geometry to one Ba2+, one Yb3+, and two Al3+ atoms. In the third N+2.60- site, N+2.60- is bonded in a 4-coordinate geometry to one Ba2+, two Yb3+, and two Al3+ atoms. In the fourth N+2.60- site, N+2.60- is bonded in a 5-coordinate geometry to one Ba2+, one Yb3+, two N+2.60-, and one O2- atom. The N–N bond length is 1.43 Å. The N–O bond length is 2.58 Å. In the fifth N+2.60- site, N+2.60- is bonded in a 2-coordinate geometry to one Ba2+, two Si4+, and one N+2.60- atom. In the sixth N+2.60- site, N+2.60- is bonded in a 2-coordinate geometry to two Ba2+ and two Al3+ atoms. In the seventh N+2.60- site, N+2.60- is bonded in a 3-coordinate geometry to one Ba2+, two Al3+, and one Si4+ atom. In the eighth N+2.60- site, N+2.60- is bonded in a 2-coordinate geometry to two Ba2+, one Yb3+, one Al3+, and one Si4+ atom. In the ninth N+2.60- site, N+2.60- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Si4+ atoms. In the tenth N+2.60- site, N+2.60- is bonded in a distorted trigonal planar geometry to two Al3+ and one O2- atom. The N–O bond length is 1.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Yb3+, one Al3+, one Si4+, and one N+2.60- atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Yb3+, and one N+2.60- atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Yb3+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYbAl2SiN5O2 by Materials Project

BaYbAl2SiN5O2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to six N+2.20- and two O2- atoms. There are a spread of Ba–N bond distances ranging from 2.57–3.02 Å. There are one shorter (2.71 Å) and one longer (2.86 Å) Ba–O bond lengths. Yb3+ is bonded in a 5-coordinate geometry to three N+2.20- and two O2- atoms. There are a spread of Yb–N bond distances ranging from 2.38–2.66 Å. There are one shorter (2.34 Å) and one longer (2.47 Å) Yb–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to three N+2.20- and one O2- atom to form AlN3O tetrahedra that share corners with two equivalent AlN3O tetrahedra and corners with two equivalent SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.82–2.04 Å. The Al–O bond length is 1.89 Å. In the second Al3+ site, Al3+ is bonded to three N+2.20- and one O2- atom to form distorted AlN3O tetrahedra that share corners with two equivalent AlN3O tetrahedra and corners with three equivalent SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.83–2.20 Å. The Al–O bond length is 1.86 Å. Si4+ is bonded to three N+2.20- and one O2- atom to form distorted SiN3O tetrahedra that share corners with five AlN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–2.06 Å. The Si–O bond length is 1.72 Å. There are five inequivalent N+2.20- sites. In the first N+2.20- site, N+2.20- is bonded to two Al3+, one Si4+, and one N+2.20- atom to form distorted corner-sharing NAl2SiN trigonal pyramids. The N–N bond length is 1.41 Å. In the second N+2.20- site, N+2.20- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Yb3+, one Al3+, and one Si4+ atom. In the third N+2.20- site, N+2.20- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Al3+, and one Si4+ atom. In the fourth N+2.20- site, N+2.20- is bonded to one Ba2+, two equivalent Yb3+, and two Al3+ atoms to form distorted NBaYb2Al2 trigonal bipyramids that share corners with two equivalent NBaYb2Al2 trigonal bipyramids and corners with two equivalent NAl2SiN trigonal pyramids. In the fifth N+2.20- site, N+2.20- is bonded in a 1-coordinate geometry to one Ba2+, one N+2.20-, and one O2- atom. The N–O bond length is 1.39 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Yb3+, one Al3+, and one N+2.20- atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Yb3+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Yb6Al13Si11N29O13 by Materials Project

Ba6Yb6Al13Si11N29O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to two N3- and four O2- atoms to form distorted BaN2O4 octahedra that share a cornercorner with one BaN7 pentagonal bipyramid, corners with three SiN3O tetrahedra, and corners with nine AlN2O2 tetrahedra. There are one shorter (2.63 Å) and one longer (2.77 Å) Ba–N bond lengths. There are a spread of Ba–O bond distances ranging from 2.53–2.79 Å. In the second Ba2+ site, Ba2+ is bonded to two N3- and four O2- atoms to form BaN2O4 octahedra that share corners with five AlN3O tetrahedra, corners with five SiN4 tetrahedra, and corners with two equivalent AlN2O2 trigonal pyramids. There are one shorter (2.58 Å) and one longer (2.75 Å) Ba–N bond lengths. There are a spread of Ba–O bond distances ranging from 2.55–2.77 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Ba–N bond length is 2.62 Å. There are a spread of Ba–O bond distances ranging from 2.60–2.99 Å. In the fourth Ba2+ site, Ba2+ is bonded to six N3- atoms to form distorted BaN6 octahedra that share corners with five SiN4 tetrahedra, corners with six AlN3O tetrahedra, a cornercorner with one AlN2O2 trigonal pyramid, and a faceface with one YbN4O2 pentagonal pyramid. There are a spread of Ba–N bond distances ranging from 2.61–2.73 Å. In the fifth Ba2+ site, Ba2+ is bonded to seven N3- atoms to form distorted BaN7 pentagonal bipyramids that share a cornercorner with one BaN2O4 octahedra, corners with three AlN3O tetrahedra, corners with seven SiN4 tetrahedra, and edges with two AlN3O tetrahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ba–N bond distances ranging from 2.63–3.07 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six N3- and one O2- atom. There are a spread of Ba–N bond distances ranging from 2.63–2.70 Å. The Ba–O bond length is 3.13 Å. There are six inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Yb–N bond distances ranging from 2.32–2.71 Å. In the second Yb3+ site, Yb3+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Yb–N bond distances ranging from 2.42–2.72 Å. In the third Yb3+ site, Yb3+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Yb–N bond distances ranging from 2.34–2.70 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 2-coordinate geometry to four N3- and four O2- atoms. There are a spread of Yb–N bond distances ranging from 2.36–3.02 Å. There are a spread of Yb–O bond distances ranging from 2.51–3.04 Å. In the fifth Yb3+ site, Yb3+ is bonded to four N3- and two O2- atoms to form distorted YbN4O2 pentagonal pyramids that share corners with two AlN3O tetrahedra, corners with four SiN4 tetrahedra, an edgeedge with one SiN4 tetrahedra, edges with two AlN3O tetrahedra, and a faceface with one BaN6 octahedra. There are a spread of Yb–N bond distances ranging from 2.44–2.53 Å. There are one shorter (2.49 Å) and one longer (2.51 Å) Yb–O bond lengths. In the sixth Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Yb–N bond distances ranging from 2.41–2.76 Å. There are one shorter (2.44 Å) and one longer (2.64 Å) Yb–O bond lengths. There are thirteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to three N3- and one O2- atom to form distorted AlN3O tetrahedra that share a cornercorner with one BaN2O4 octahedra, corners with two equivalent BaN7 pentagonal bipyramids, and corners with six SiN4 tetrahedra. The corner-sharing octahedral tilt angles are 82°. There are a spread of Al–N bond distances ranging from 1.84–2.05 Å. The Al–O bond length is 1.85 Å. In the second Al3+ site, Al3+ is bonded to three N3- and one O2- atom to form AlN3O tetrahedra that share corners with two equivalent BaN6 octahedra, a cornercorner with one YbN4O2 pentagonal pyramid, corners with two equivalent AlN3O tetrahedra, corners with four SiN4 tetrahedra, and an edgeedge with one YbN4O2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 57–76°. There are a spread of Al–N bond distances ranging from 1.81–1.97 Å. The Al–O bond length is 1.97 Å. In the third Al3+ site, Al3+ is bonded to two N3- and two O2- atoms to form AlN2O2 tetrahedra that share corners with three equivalent BaN2O4 octahedra, corners with three AlN3O tetrahedra, and corners with three SiN3O tetrahedra. The corner-sharing octahedra tilt angles range from 68–75°. There is one shorter (1.80 Å) and one longer (1.85 Å) Al–N bond length. There is one shorter (1.81 Å) and one longer (1.83 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to three N3- and one O2- atom to form AlN3O tetrahedra that share corners with two equivalent BaN6 octahedra, a cornercorner with one YbN4O2 pentagonal pyramid, corners with two equivalent AlN3O tetrahedra, corners with four SiN4 tetrahedra, and an edgeedge with one YbN4O2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 55–77°. There are a spread of Al–N bond distances ranging from 1.80–1.98 Å. The Al–O bond length is 1.95 Å. In the fifth Al3+ site, Al3+ is bonded to three N3- and one O2- atom to form AlN3O tetrahedra that share corners with three BaN2O4 octahedra, corners with two equivalent AlN3O tetrahedra, corners with two SiN4 tetrahedra, and corners with two equivalent AlN2O2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 54–91°. There are a spread of Al–N bond distances ranging from 1.84–1.97 Å. The Al–O bond length is 1.80 Å. In the sixth Al3+ site, Al3+ is bonded to two N3- and two O2- atoms to form AlN2O2 tetrahedra that share corners with two SiN4 tetrahedra and corners with four AlN2O2 tetrahedra. There is one shorter (1.87 Å) and one longer (1.99 Å) Al–N bond length. There is one shorter (1.78 Å) and one longer (1.79 Å) Al–O bond length. In the seventh Al3+ site, Al3+ is bonded to three N3- and one O2- atom to form AlN3O tetrahedra that share corners with two equivalent BaN2O4 octahedra, a cornercorner with one SiN4 tetrahedra, corners with five AlN2O2 tetrahedra, and an edgeedge with one BaN7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 56–86°. There are a spread of Al–N bond distances ranging from 1.85–1.99 Å. The Al–O bond length is 1.82 Å. In the eighth Al3+ site, Al3+ is bonded to two N3- and two O2- atoms to form AlN2O2 tetrahedra that share corners with two SiN4 tetrahedra and corners with four AlN2O2 tetrahedra. There is one shorter (1.91 Å) and one longer (1.96 Å) Al–N bond length. There is one shorter (1.75 Å) and one longer (1.81 Å) Al–O bond length. In the ninth Al3+ site, Al3+ is bonded to three N3- and one O2- atom to form distorted AlN3O tetrahedra that share corners with three BaN2O4 octahedra, corners with two equivalent AlN3O tetrahedra, corners with two SiN4 tetrahedra, and corners with two equivalent AlN2O2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 55–89°. There are a spread of Al–N bond distances ranging from 1.83–2.03 Å. The Al–O bond length is 1.83 Å. In the tenth Al3+ site, Al3+ is bonded to three N3- and one O2- atom to form AlN3O tetrahedra that share corners with two equivalent BaN2O4 octahedra, a cornercorner with one SiN4 tetrahedra, corners with five AlN2O2 tetrahedra, and an edgeedge with one BaN7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 60–76°. There are a spread of Al–N bond distances ranging from 1.85–2.01 Å. The Al–O bond length is 1.82 Å. In the eleventh Al3+ site, Al3+ is bonded to two N3- and two O2- atoms to form AlN2O2 tetrahedra that share corners with two SiN4 tetrahedra and corners with four AlN2O2 tetrahedra. There is one shorter (1.94 Å) and one longer (1.96 Å) Al–N bond length. There is one shorter (1.79 Å) and one longer (1.81 Å) Al–O bond length. In the twelfth Al3+ site, Al3+ is bonded to two N3- and two O2- atoms to form distorted AlN2O2 trigonal pyramids that share corners with three BaN2O4 octahedra, corners with two SiN4 tetrahedra, and corners with four AlN3O tetrahedra. The corner-sharing octahedra tilt angles range from 55–89°. There is one shorter (1.86 Å) and one longer (1.99 Å) Al–N bond length. Both Al–O bond lengths are 1.80 Å. In the thirteenth Al3+ site, Al3+ is bonded to two N3- and two O2- atoms to form distorted AlN2O2 tetrahedra that share corners with two equivalent BaN2O4 octahedra, a cornercorner with one BaN7 pentagonal bipyramid, a cornercorner with one SiN4 tetrahedra, and corners with five AlN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 70–74°. There is one shorter (1.86 Å) and one longer (1.99 Å) Al–N bond length. There is one shorter (1.81 Å) and one longer (1.85 Å) Al–O bond length. There are eleven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form distorted SiN3O tetrahedra that share a cornercorner with one BaN2O4 octahedra, a cornercorner with one AlN2O2 tetrahedra, and corners with five SiN3O tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Si–N bond distances ranging from 1.71–1.98 Å. The Si–O bond length is 1.67 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form distorted SiN4 tetrahedra that share corners with three AlN2O2 tetrahedra and corners with three SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.66–1.77 Å. In the third Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share corners with three equivalent YbN4O2 pentagonal pyramids, a cornercorner with one SiN4 tetrahedra, and corners with five AlN3O tetrahedra. There is one shorter (1.67 Å) and one longer (1.80 Å) Si–N bond length. There is one shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three equivalent BaN6 octahedra, a cornercorner with one SiN4 tetrahedra, corners with four AlN3O tetrahedra, and a cornercorner with one AlN2O2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 66–76°. There is three shorter (1.72 Å) and one longer (1.82 Å) Si–N bond length. In the fifth Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share corners with three equivalent BaN2O4 octahedra, corners with two SiN4 tetrahedra, corners with three AlN3O tetrahedra, and a cornercorner with one AlN2O2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 63–73°. There is one shorter (1.67 Å) and one longer (1.72 Å) Si–N bond length. There is one shorter (1.66 Å) and one longer (1.72 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four N3- atoms to form distorted SiN4 tetrahedra that share corners with three equivalent BaN7 pentagonal bipyramids, corners with two SiN4 tetrahedra, and corners with four AlN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.78 Å. In the seventh Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form distorted SiN3O tetrahedra that share a cornercorner with one BaN2O4 octahedra, corners with two equivalent BaN7 pentagonal bipyramids, corners with two equivalent AlN3O tetrahedra, and corners with four SiN4 tetrahedra. The corner-sharing octahedral tilt angles are 85°. There are a spread of Si–N bond distances ranging from 1.68–1.99 Å. The Si–O bond length is 1.73 Å. In the eighth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one BaN2O4 octahedra, a cornercorner with one AlN2O2 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Si

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYbAl3SiN4O3 by Materials Project

BaYbAl3SiN4O3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent N3- and six equivalent O2- atoms to form BaN6O6 cuboctahedra that share corners with twelve equivalent BaN6O6 cuboctahedra, edges with three equivalent SiN4 tetrahedra, edges with nine equivalent AlN2O2 tetrahedra, and faces with four equivalent YbN3O3 octahedra. All Ba–N bond lengths are 3.10 Å. There are three shorter (3.10 Å) and three longer (3.14 Å) Ba–O bond lengths. Yb3+ is bonded to three equivalent N3- and three equivalent O2- atoms to form YbN3O3 octahedra that share corners with three equivalent SiN4 tetrahedra, corners with nine equivalent AlN2O2 tetrahedra, and faces with four equivalent BaN6O6 cuboctahedra. All Yb–N bond lengths are 2.40 Å. All Yb–O bond lengths are 2.36 Å. Al3+ is bonded to two N3- and two equivalent O2- atoms to form AlN2O2 tetrahedra that share corners with three equivalent YbN3O3 octahedra, corners with two equivalent SiN4 tetrahedra, corners with four equivalent AlN2O2 tetrahedra, and edges with three equivalent BaN6O6 cuboctahedra. The corner-sharing octahedral tilt angles are 60°. There is one shorter (1.85 Å) and one longer (1.96 Å) Al–N bond length. Both Al–O bond lengths are 1.81 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three equivalent YbN3O3 octahedra, corners with six equivalent AlN2O2 tetrahedra, and edges with three equivalent BaN6O6 cuboctahedra. The corner-sharing octahedral tilt angles are 55°. There is three shorter (1.72 Å) and one longer (1.83 Å) Si–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Yb3+, one Al3+, and one Si4+ atom. In the second N3- site, N3- is bonded in a tetrahedral geometry to three equivalent Al3+ and one Si4+ atom. O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Yb3+, and two equivalent Al3+ atoms.

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