cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1289300
title: Materials Data on BaSr2I6 by Materials Project

description: BaSr2I6 is zeta iron carbide-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent I1- atoms to form BaI6 octahedra that share corners with twelve equivalent SrI6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Ba–I bond lengths are 3.50 Å. Sr2+ is bonded to six equivalent I1- atoms to form SrI6 octahedra that share corners with six equivalent BaI6 octahedra and edges with three equivalent SrI6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Sr–I bond lengths are 3.30 Å. I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Sr2+ atoms.
DOI: 10.17188/1289301
title: Materials Data on Li2ZrCuO4 by Materials Project

description: Li2CuZrO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent ZrO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are four shorter (2.12 Å) and two longer (2.22 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent ZrO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.12 Å) and two longer (2.37 Å) Li–O bond lengths. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent ZrO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.12 Å) and two longer (2.14 Å) Zr–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CuO6 octahedra, edges with four equivalent ZrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are four shorter (2.12 Å) and two longer (2.28 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Zr4+, and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OLi3ZrCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Zr4+, and one Cu2+ atom to form OLi3Zr2Cu octahedra that share corners with six OLi3Zr2Cu octahedra and edges with twelve OLi3ZrCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Zr4+, and one Cu2+ atom to form OLi3Zr2Cu octahedra that share corners with six OLi3Zr2Cu octahedra and edges with twelve OLi3ZrCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.12 Å) and one longer (2.22 Å) O–Li bond lengths. Both O–Zr bond lengths are 2.12 Å. The O–Cu bond length is 2.28 Å. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Zr4+, and one Cu2+ atom to form OLi3Zr2Cu octahedra that share corners with six OLi3Zr2Cu octahedra and edges with twelve OLi3ZrCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both O–Li bond lengths are 2.12 Å. Both O–Zr bond lengths are 2.12 Å.
DOI: 10.17188/1289302
title: Materials Data on TlAsO4 by Materials Project

description: TlAsO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Tl3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.31 Å) and four longer (2.52 Å) Tl–O bond lengths. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.74 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Tl3+ and one As5+ atom.
DOI: 10.17188/1289303
title: Materials Data on SmIO by Materials Project

description: SmOI crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one SmOI sheet oriented in the (0, 0, 1) direction. Sm3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Sm–O bond lengths are 2.32 Å. All Sm–I bond lengths are 3.45 Å. O2- is bonded to four equivalent Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. I1- is bonded in a 4-coordinate geometry to four equivalent Sm3+ atoms.
DOI: 10.17188/1289304
title: Materials Data on Tb2SeO2 by Materials Project

description: Tb2O2Se crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Tb3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. There are two shorter (3.19 Å) and two longer (3.50 Å) Tb–Se bond lengths. There are a spread of Tb–O bond distances ranging from 2.23–2.26 Å. Se2- is bonded in a 8-coordinate geometry to eight equivalent Tb3+ atoms. O2- is bonded to four equivalent Tb3+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra.
DOI: 10.17188/1289305
title: Materials Data on Tm(CuO2)2 by Materials Project

description: Tm(CuO2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.35 Å) and two longer (2.37 Å) Tm–O bond lengths. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.89 Å) Cu–O bond length. In the second Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (1.93 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tm3+ and two Cu+2.50+ atoms to form a mixture of distorted corner and edge-sharing OTm2Cu2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Tm3+ and two Cu+2.50+ atoms to form a mixture of distorted corner and edge-sharing OTm2Cu2 tetrahedra.
DOI: 10.17188/1289306
title: Materials Data on Ta2CuO6 by Materials Project

description: CuTa2O6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–39°. There are a spread of Ta–O bond distances ranging from 1.94–2.08 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–39°. There are a spread of Ta–O bond distances ranging from 1.93–2.08 Å. Cu2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is two shorter (1.93 Å) and one longer (1.97 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms.
DOI: 10.17188/1289307
title: Materials Data on BaSr2I6 by Materials Project

description: BaSr2I6 is Rutile-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with eight equivalent SrI6 octahedra and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are two shorter (3.46 Å) and four longer (3.47 Å) Ba–I bond lengths. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with four equivalent BaI6 octahedra, corners with four equivalent SrI6 octahedra, an edgeedge with one BaI6 octahedra, and an edgeedge with one SrI6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Sr–I bond distances ranging from 3.31–3.33 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Sr2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Sr2+ atoms.
DOI: 10.17188/1289308
title: Materials Data on YbTiO3 by Materials Project

description: YbTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.67 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are a spread of Ti–O bond distances ranging from 1.96–1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Yb2+ and two equivalent Ti4+ atoms to form distorted corner-sharing OYb2Ti2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Yb2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1289309
title: Materials Data on YLuO3 by Materials Project

description: (Y0.5Lu0.5)2O3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu3+ is bonded to five O2- atoms to form LuO5 trigonal bipyramids that share corners with six equivalent YO6 octahedra and corners with six equivalent LuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There are three shorter (2.12 Å) and two longer (2.18 Å) Lu–O bond lengths. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 octahedra that share corners with six equivalent LuO5 trigonal bipyramids and edges with six equivalent YO6 octahedra. All Y–O bond lengths are 2.34 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Lu3+ and three equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY3Lu tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Lu3+ atoms.
DOI: 10.17188/1289310
title: Materials Data on Li8NbS6 by Materials Project

description: Li8NbS6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with two equivalent NbS6 octahedra, corners with four equivalent LiS6 octahedra, corners with six equivalent LiS4 tetrahedra, an edgeedge with one NbS6 octahedra, edges with two equivalent LiS6 octahedra, and edges with three equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–61°. There are a spread of Li–S bond distances ranging from 2.37–2.51 Å. In the second Li1+ site, Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with three equivalent LiS6 octahedra, edges with three equivalent NbS6 octahedra, and edges with six equivalent LiS4 tetrahedra. There are three shorter (2.62 Å) and three longer (2.86 Å) Li–S bond lengths. Nb4+ is bonded to six equivalent S2- atoms to form NbS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent LiS4 tetrahedra. All Nb–S bond lengths are 2.55 Å. S2- is bonded in a 7-coordinate geometry to six Li1+ and one Nb4+ atom.
DOI: 10.17188/1289311
title: Materials Data on LuTiO3 by Materials Project

description: LuTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.17–2.70 Å. Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are four shorter (2.05 Å) and two longer (2.06 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Ti3+ atoms to form distorted corner-sharing OLu2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Lu3+ and two equivalent Ti3+ atoms.
DOI: 10.17188/1289312
title: Materials Data on Y2GeO5 by Materials Project

description: Y2GeO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Y–O bond distances ranging from 2.19–2.34 Å. In the second Y3+ site, Y3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Y–O bond distances ranging from 2.19–2.34 Å. In the third Y3+ site, Y3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Y–O bond distances ranging from 2.19–2.34 Å. In the fourth Y3+ site, Y3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Y–O bond distances ranging from 2.19–2.34 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ge–O bond distances ranging from 1.87–2.01 Å. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ge–O bond distances ranging from 1.87–2.00 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded to two Y3+ and two Ge4+ atoms to form distorted corner-sharing OY2Ge2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded to two Y3+ and two Ge4+ atoms to form distorted corner-sharing OY2Ge2 trigonal pyramids.
DOI: 10.17188/1289313
title: Materials Data on LiTmO2 by Materials Project

description: LiTmO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.22 Å. Tm3+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are four shorter (2.22 Å) and two longer (2.28 Å) Tm–O bond lengths. O2- is bonded to two equivalent Li1+ and three equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing OLi2Tm3 square pyramids.
DOI: 10.17188/1289314
title: Materials Data on Li2CuBiO4 by Materials Project

description: Li2CuBiO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are four shorter (2.18 Å) and two longer (2.36 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.18 Å) and two longer (2.45 Å) Li–O bond lengths. Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CuO6 octahedra, edges with four equivalent BiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are four shorter (2.18 Å) and two longer (2.32 Å) Cu–O bond lengths. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent BiO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.18 Å) and two longer (2.23 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Cu1+, and two equivalent Bi5+ atoms to form OLi3CuBi2 octahedra that share corners with six equivalent OLi3CuBi2 octahedra and edges with twelve OLi3Cu2Bi octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Cu1+, and one Bi5+ atom to form OLi3Cu2Bi octahedra that share corners with six equivalent OLi3Cu2Bi octahedra and edges with twelve OLi3CuBi2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to three Li1+, one Cu1+, and two equivalent Bi5+ atoms to form a mixture of corner and edge-sharing OLi3CuBi2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both O–Li bond lengths are 2.18 Å. The O–Cu bond length is 2.32 Å. Both O–Bi bond lengths are 2.18 Å.
DOI: 10.17188/1289315
title: Materials Data on ScGaO3 by Materials Project

description: ScGaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.74 Å. Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Ga–O bond distances ranging from 1.97–2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent Ga3+ atoms to form distorted corner-sharing OSc2Ga2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sc3+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1289316
title: Materials Data on CaSm2O4 by Materials Project

description: CaSm2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent O2- atoms to form CaO4 tetrahedra that share corners with twelve equivalent SmO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. All Ca–O bond lengths are 2.34 Å. Sm3+ is bonded to six equivalent O2- atoms to form SmO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six equivalent SmO6 octahedra. There are two shorter (2.36 Å) and four longer (2.37 Å) Sm–O bond lengths. O2- is bonded to one Ca2+ and three equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing OCaSm3 trigonal pyramids.
DOI: 10.17188/1289317
title: Materials Data on TiSnO3 by Materials Project

description: SnTiO3 is beta Vanadium nitride-derived structured and crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three SnTiO3 sheets oriented in the (0, 0, 1) direction. Ti4+ is bonded to six equivalent O2- atoms to form edge-sharing TiO6 octahedra. There is three shorter (1.96 Å) and three longer (1.99 Å) Ti–O bond length. Sn2+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.16 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Sn2+ atom.
DOI: 10.17188/1289319
title: Materials Data on NaLuO2 by Materials Project

description: NaLuO2 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four LuO6 octahedra, edges with five NaO6 octahedra, and edges with seven LuO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Na–O bond distances ranging from 2.39–2.68 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four LuO6 octahedra, edges with five NaO6 octahedra, and edges with seven LuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are four shorter (2.38 Å) and two longer (2.66 Å) Na–O bond lengths. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with two equivalent LuO6 octahedra, corners with four NaO6 octahedra, edges with five LuO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are four shorter (2.24 Å) and two longer (2.27 Å) Lu–O bond lengths. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with two equivalent LuO6 octahedra, corners with four NaO6 octahedra, edges with five LuO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Lu–O bond distances ranging from 2.23–2.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and three Lu3+ atoms to form a mixture of distorted corner and edge-sharing ONa3Lu3 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. In the second O2- site, O2- is bonded to three Na1+ and three Lu3+ atoms to form a mixture of corner and edge-sharing ONa3Lu3 octahedra. The corner-sharing octahedra tilt angles range from 3–12°.