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At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaHoGeO4 by Materials Project

NaHoGeO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent HoO6 octahedra, corners with two equivalent GeO4 tetrahedra, edges with two equivalent NaO6 octahedra, edges with two equivalent HoO6 octahedra, and edges with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Na–O bond distances ranging from 2.39–2.56 Å. Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with four equivalent HoO6 octahedra, corners with four equivalent GeO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Ho–O bond distances ranging from 2.22–2.35 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent HoO6 octahedra, an edgeedge with one HoO6 octahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–63°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ho3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Ho3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ho3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTmGeO4 by Materials Project

NaTmGeO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent TmO6 octahedra, corners with two equivalent GeO4 tetrahedra, edges with two equivalent NaO6 octahedra, edges with two equivalent TmO6 octahedra, and edges with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Na–O bond distances ranging from 2.37–2.55 Å. Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with four equivalent TmO6 octahedra, corners with four equivalent GeO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are a spread of Tm–O bond distances ranging from 2.19–2.33 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent TmO6 octahedra, an edgeedge with one TmO6 octahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Tm3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Tm3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Tm3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3(BO3)2 by Materials Project

Ni3(BO3)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Ni–O bond distances ranging from 2.05–2.14 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are two shorter (2.09 Å) and four longer (2.10 Å) Ni–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ni2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ni2+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on Mn2SiO4 by Materials Project

Mn2SiO4 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight MnO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Mn–O bond distances ranging from 2.17–2.34 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with four MnO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Mn–O bond distances ranging from 2.20–2.28 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six MnO6 octahedra and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Mn2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2PrCu3O7 by Materials Project

PrBa2Cu3O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.02 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.51 Å) Pr–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.25 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.98 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2SmCu3O7 by Materials Project

SmBa2Cu3O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.03 Å. Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.47 Å) Sm–O bond lengths. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.26 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.97 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.33+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCuN by Materials Project

SrCuN crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing SrN4 tetrahedra. There are a spread of Sr–N bond distances ranging from 2.63–2.67 Å. In the second Sr2+ site, Sr2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing SrN4 tetrahedra. There are a spread of Sr–N bond distances ranging from 2.66–2.71 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.86 Å) and one longer (1.90 Å) Cu–N bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.86 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sr2+ and two Cu1+ atoms to form a mixture of edge and corner-sharing NSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second N3- site, N3- is bonded to four Sr2+ and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing NSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 8–66°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ca2Cu3HgO8 by Materials Project

HgBa2Ca2Cu3O8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.75 Å) and four longer (2.92 Å) Ba–O bond lengths. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.51 Å) and four longer (2.53 Å) Ca–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. Hg2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Hg2+ atom. In the third O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form distorted OBa2Ca2Cu2 octahedra that share corners with eight OCa4Cu2 octahedra, edges with three OCa4Cu2 octahedra, and faces with four equivalent OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–66°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2NdCu3O7 by Materials Project

NdBa2Cu3O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.03 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.50 Å) Nd–O bond lengths. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.25 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.98 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu+2.33+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu+2.33+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa2Si3HO9 by Materials Project

NaCa2Si3O8(OH) is Esseneite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to one H1+ and eight O2- atoms. The Na–H bond length is 2.34 Å. There are a spread of Na–O bond distances ranging from 2.32–3.09 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra and edges with four CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.46 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra and edges with four CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.46 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–66°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–66°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. H1+ is bonded in a distorted linear geometry to one Na1+ and two O2- atoms. There is one shorter (1.07 Å) and one longer (1.44 Å) H–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted edge-sharing OCa3Si tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, one Si4+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Ca2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, one Si4+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Ga2O7 by Materials Project

Na8Ga2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.46 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with three NaO4 tetrahedra, corners with four GaO4 tetrahedra, and an edgeedge with one NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–92°. There are a spread of Na–O bond distances ranging from 2.28–2.47 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two NaO4 tetrahedra, corners with four GaO4 tetrahedra, an edgeedge with one NaO6 octahedra, and edges with three NaO4 tetrahedra. The corner-sharing octahedral tilt angles are 93°. There are a spread of Na–O bond distances ranging from 2.27–2.45 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with eight NaO4 tetrahedra, edges with two NaO4 tetrahedra, and edges with four GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Na–O bond distances ranging from 2.47–2.63 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with three GaO4 tetrahedra, corners with five NaO4 tetrahedra, an edgeedge with one NaO6 octahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–55°. There are a spread of Na–O bond distances ranging from 2.28–2.49 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.72 Å. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with three equivalent NaO6 octahedra, corners with two GaO4 tetrahedra, corners with four NaO4 tetrahedra, an edgeedge with one GaO4 tetrahedra, and edges with two NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–42°. There are a spread of Na–O bond distances ranging from 2.23–2.54 Å. In the eighth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.74 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra, corners with six NaO4 tetrahedra, edges with two equivalent NaO6 octahedra, and edges with two NaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.87–1.93 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra, corners with seven NaO4 tetrahedra, and edges with two equivalent NaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.87–1.94 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing ONa5Ga octahedra. The corner-sharing octahedral tilt angles are 7°. In the second O2- site, O2- is bonded to five Na1+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing ONa5Ga octahedra. The corner-sharing octahedra tilt angles range from 7–66°. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Ga3+ atom. In the fourth O2- site, O2- is bonded to five Na1+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing ONa5Ga octahedra. The corner-sharing octahedral tilt angles are 66°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Ga3+ atom. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeS by Materials Project

FeS is Modderite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the second Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the third Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–66°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the fourth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the fifth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the sixth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the seventh Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the eighth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the ninth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.29–2.81 Å. In the tenth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the eleventh Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the twelfth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–66°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Zr4F19 by Materials Project

Li3Zr4F19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with five ZrF7 pentagonal bipyramids, and edges with two ZrF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–F bond distances ranging from 1.98–2.26 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two LiF6 octahedra, corners with five ZrF7 pentagonal bipyramids, and an edgeedge with one ZrF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Li–F bond distances ranging from 1.94–2.43 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with five ZrF7 pentagonal bipyramids, an edgeedge with one LiF6 octahedra, and an edgeedge with one ZrF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 61°. There are a spread of Li–F bond distances ranging from 1.94–2.31 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share corners with five LiF6 octahedra, an edgeedge with one LiF6 octahedra, and edges with two ZrF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–45°. There are a spread of Zr–F bond distances ranging from 1.98–2.22 Å. In the second Zr4+ site, Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share corners with three LiF6 octahedra, corners with three ZrF7 pentagonal bipyramids, an edgeedge with one LiF6 octahedra, and an edgeedge with one ZrF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 8–44°. There are a spread of Zr–F bond distances ranging from 1.96–2.18 Å. In the third Zr4+ site, Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share corners with four LiF6 octahedra, corners with two ZrF7 pentagonal bipyramids, an edgeedge with one LiF6 octahedra, and an edgeedge with one ZrF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–51°. There are a spread of Zr–F bond distances ranging from 2.00–2.21 Å. In the fourth Zr4+ site, Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share corners with three LiF6 octahedra, corners with three ZrF7 pentagonal bipyramids, an edgeedge with one LiF6 octahedra, and an edgeedge with one ZrF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 8–47°. There are a spread of Zr–F bond distances ranging from 1.97–2.21 Å. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two Zr4+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Li1+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Li1+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Zr4+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Zr4+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Zr4+ atom. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Zr4+ atoms. In the tenth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Zr4+ atom. In the eleventh F1- site, F1- is bonded in a linear geometry to one Li1+ and one Zr4+ atom. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Zr4+ atoms. In the thirteenth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Zr4+ atom. In the fourteenth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Zr4+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted linear geometry to two Zr4+ atoms. In the seventeenth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Zr4+ atom. In the eighteenth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Zr4+ atom. In the nineteenth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rh3Se8 by Materials Project

Rh3Se8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rh+3.33+ sites. In the first Rh+3.33+ site, Rh+3.33+ is bonded to six Se+1.25- atoms to form RhSe6 octahedra that share corners with eight RhSe6 octahedra and corners with two equivalent SeRh3Se tetrahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are a spread of Rh–Se bond distances ranging from 2.49–2.57 Å. In the second Rh+3.33+ site, Rh+3.33+ is bonded to six Se+1.25- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are a spread of Rh–Se bond distances ranging from 2.52–2.54 Å. There are four inequivalent Se+1.25- sites. In the first Se+1.25- site, Se+1.25- is bonded to three Rh+3.33+ and one Se+1.25- atom to form distorted SeRh3Se tetrahedra that share corners with two equivalent RhSe6 octahedra and corners with three equivalent SeRh3Se tetrahedra. The corner-sharing octahedra tilt angles range from 79–80°. The Se–Se bond length is 2.46 Å. In the second Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two equivalent Rh+3.33+ and one Se+1.25- atom. In the third Se+1.25- site, Se+1.25- is bonded in a 3-coordinate geometry to two Rh+3.33+ and one Se+1.25- atom. The Se–Se bond length is 2.44 Å. In the fourth Se+1.25- site, Se+1.25- is bonded in a 3-coordinate geometry to two Rh+3.33+ and one Se+1.25- atom. The Se–Se bond length is 2.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on Ti3Fe7O15 by Materials Project

Ti3Fe7O15 is Ilmenite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six FeO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of Ti–O bond distances ranging from 1.87–2.24 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six FeO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–64°. There are a spread of Ti–O bond distances ranging from 1.83–2.30 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. There are seven inequivalent Fe+2.57+ sites. In the first Fe+2.57+ site, Fe+2.57+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with seven FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Fe–O bond distances ranging from 2.00–2.12 Å. In the second Fe+2.57+ site, Fe+2.57+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO6 octahedra, corners with six TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–65°. There are a spread of Fe–O bond distances ranging from 1.97–2.21 Å. In the third Fe+2.57+ site, Fe+2.57+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Fe–O bond distances ranging from 2.07–2.29 Å. In the fourth Fe+2.57+ site, Fe+2.57+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO6 octahedra, corners with six TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–66°. There are a spread of Fe–O bond distances ranging from 1.96–2.20 Å. In the fifth Fe+2.57+ site, Fe+2.57+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three TiO6 octahedra, corners with six FeO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Fe–O bond distances ranging from 2.07–2.28 Å. In the sixth Fe+2.57+ site, Fe+2.57+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with eight FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Fe–O bond distances ranging from 2.04–2.30 Å. In the seventh Fe+2.57+ site, Fe+2.57+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three TiO6 octahedra, corners with six FeO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Fe+2.57+ atoms. In the second O2- site, O2- is bonded to one Ti4+ and three Fe+2.57+ atoms to form distorted corner-sharing OTiFe3 trigonal pyramids. In the third O2- site, O2- is bonded to one Ti4+ and three Fe+2.57+ atoms to form distorted corner-sharing OTiFe3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.57+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.57+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.57+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.57+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.57+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.57+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+ and three Fe+2.57+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.57+ atoms. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.57+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+ and three Fe+2.57+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.57+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three Fe+2.57+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Zr2O7 by Materials Project

Gd2Zr2O7 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with six ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are two shorter (2.26 Å) and four longer (2.31 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.40–2.74 Å. In the third Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with six ZrO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.28–2.58 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent GdO6 octahedra, corners with four ZrO6 octahedra, and edges with two equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Zr–O bond distances ranging from 2.07–2.16 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.61 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent GdO6 octahedra, corners with four equivalent ZrO6 octahedra, and edges with two equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–62°. There are four shorter (2.10 Å) and two longer (2.15 Å) Zr–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Gd3+ and two Zr4+ atoms to form a mixture of corner and edge-sharing OGd2Zr2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Zr4+ atoms. In the third O2- site, O2- is bonded to three Gd3+ and one Zr4+ atom to form a mixture of corner and edge-sharing OGd3Zr tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+ and three Zr4+ atoms. In the fifth O2- site, O2- is bonded to three Gd3+ and one Zr4+ atom to form a mixture of corner and edge-sharing OGd3Zr tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2GeO4 by Materials Project

Cd2GeO4 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with eight CdO6 octahedra, corners with four equivalent GeO4 tetrahedra, edges with two equivalent CdO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Cd–O bond distances ranging from 2.29–2.47 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four equivalent CdO6 octahedra, corners with two equivalent GeO4 tetrahedra, edges with four CdO6 octahedra, and edges with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Cd–O bond distances ranging from 2.33–2.40 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six CdO6 octahedra and edges with three CdO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cd2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cd2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd6Al7Si5N3O25 by Materials Project

Nd6Al7Si5N3O25 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.32 Å) and one longer (2.59 Å) Nd–N bond lengths. There are a spread of Nd–O bond distances ranging from 2.31–2.82 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Nd–N bond length is 2.52 Å. There are a spread of Nd–O bond distances ranging from 2.28–2.86 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Nd–N bond length is 2.61 Å. There are a spread of Nd–O bond distances ranging from 2.26–2.68 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.82 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.23–2.90 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to one N3- and seven O2- atoms. The Nd–N bond length is 2.68 Å. There are a spread of Nd–O bond distances ranging from 2.24–2.99 Å. There are seven inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlNO5 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Al–O bond distances ranging from 1.74–1.84 Å. In the second Al3+ site, Al3+ is bonded to one N3- and five O2- atoms to form AlNO5 octahedra that share a cornercorner with one SiN2O2 tetrahedra, corners with three AlO4 tetrahedra, and an edgeedge with one AlNO4 trigonal bipyramid. The Al–N bond length is 1.96 Å. There are a spread of Al–O bond distances ranging from 1.89–2.08 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one SiN2O2 tetrahedra, corners with three AlO4 tetrahedra, and a cornercorner with one AlNO4 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.88–2.03 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 tetrahedra that share corners with two AlNO5 octahedra and corners with two SiNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Al–O bond distances ranging from 1.74–1.85 Å. In the fifth Al3+ site, Al3+ is bonded to one N3- and four O2- atoms to form AlNO4 trigonal bipyramids that share a cornercorner with one AlO6 octahedra, a cornercorner with one AlNO3 tetrahedra, corners with two SiO4 tetrahedra, and an edgeedge with one AlNO5 octahedra. The corner-sharing octahedral tilt angles are 61°. The Al–N bond length is 1.98 Å. There are a spread of Al–O bond distances ranging from 1.80–2.09 Å. In the sixth Al3+ site, Al3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.75–1.84 Å. In the seventh Al3+ site, Al3+ is bonded to one N3- and three O2- atoms to form distorted AlNO3 tetrahedra that share corners with two AlNO5 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one AlNO4 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 66–68°. The Al–N bond length is 1.80 Å. There are a spread of Al–O bond distances ranging from 1.78–1.86 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one N3- and three O2- atoms to form SiNO3 tetrahedra that share a cornercorner with one AlO4 tetrahedra and a cornercorner with one SiN2O2 tetrahedra. The Si–N bond length is 1.69 Å. There is one shorter (1.64 Å) and two longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and a cornercorner with one AlNO4 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and a cornercorner with one AlNO4 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to one N3- and three O2- atoms to form SiNO3 tetrahedra that share a cornercorner with one AlO4 tetrahedra and a cornercorner with one SiN2O2 tetrahedra. The Si–N bond length is 1.68 Å. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the fifth Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share corners with two AlNO5 octahedra and corners with two SiNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There is one shorter (1.73 Å) and one longer (1.74 Å) Si–N bond length. Both Si–O bond lengths are 1.68 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two Nd3+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two Nd3+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to one Nd3+ and three Al3+ atoms. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+, one Al3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Al3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+, one Al3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+, one Al3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+, one Al3+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗