cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1350666
title: Materials Data on Sr2H3I by Materials Project

description: Sr2H3I crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to seven H1- and three equivalent I1- atoms. There are four shorter (2.47 Å) and three longer (2.81 Å) Sr–H bond lengths. All Sr–I bond lengths are 3.49 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six equivalent Sr2+ atoms to form HSr6 octahedra that share corners with six equivalent HSr4 trigonal pyramids, edges with six equivalent HSr6 octahedra, and faces with six equivalent HSr4 trigonal pyramids. In the second H1- site, H1- is bonded to four equivalent Sr2+ atoms to form HSr4 trigonal pyramids that share corners with three equivalent HSr6 octahedra, corners with six equivalent HSr4 trigonal pyramids, edges with three equivalent HSr4 trigonal pyramids, and faces with three equivalent HSr6 octahedra. The corner-sharing octahedral tilt angles are 36°. I1- is bonded in a 6-coordinate geometry to six equivalent Sr2+ atoms.
DOI: 10.17188/1350667
title: Materials Data on Ta2N3F by Materials Project

description: Ta2N3F crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ta5+ is bonded to six equivalent N3- atoms to form distorted TaN6 pentagonal pyramids that share corners with six equivalent TaN6 pentagonal pyramids, edges with six equivalent FN6F2 hexagonal bipyramids, edges with three equivalent TaN6 pentagonal pyramids, and faces with two equivalent TaN6 pentagonal pyramids. All Ta–N bond lengths are 2.10 Å. N3- is bonded to four equivalent Ta5+ and two equivalent F1- atoms to form distorted NTa4F2 octahedra that share corners with four equivalent FN6F2 hexagonal bipyramids, corners with fourteen equivalent NTa4F2 octahedra, edges with two equivalent NTa4F2 octahedra, and faces with four equivalent NTa4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both N–F bond lengths are 2.71 Å. F1- is bonded to six equivalent N3- and two equivalent F1- atoms to form distorted FN6F2 hexagonal bipyramids that share corners with eight equivalent FN6F2 hexagonal bipyramids, corners with twelve equivalent NTa4F2 octahedra, and edges with twelve equivalent TaN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 90°. Both F–F bond lengths are 2.80 Å.
DOI: 10.17188/1350668
title: Materials Data on Na3Al2(PO4)3 by Materials Project

description: Na3Al2(PO4)3 is Esseneite-like structured and crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.50 Å) Na–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Al–O bond lengths are 1.94 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 41°. All P–O bond lengths are 1.56 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Al3+, and one P5+ atom.
DOI: 10.17188/1350669
title: Materials Data on BaAl2(SiO4)2 (SG:147) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1350670
title: Materials Data on TbTe2 by Materials Project

description: TbTe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tb4+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.19–3.30 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent Tb4+ and four equivalent Te2- atoms. All Te–Te bond lengths are 3.15 Å. In the second Te2- site, Te2- is bonded to five equivalent Tb4+ atoms to form a mixture of distorted edge and corner-sharing TeTb5 trigonal bipyramids.
DOI: 10.17188/1350671
title: Materials Data on ThSbSe by Materials Project

description: ThSbSe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to four equivalent Sb2- and five equivalent Se2- atoms. All Th–Sb bond lengths are 3.31 Å. There are one shorter (3.05 Å) and four longer (3.11 Å) Th–Se bond lengths. Sb2- is bonded in a 8-coordinate geometry to four equivalent Th4+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.03 Å. Se2- is bonded to five equivalent Th4+ atoms to form a mixture of distorted edge and corner-sharing SeTh5 trigonal bipyramids.
DOI: 10.17188/1350672
title: Materials Data on ThPSe by Materials Project

description: ThPSe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to four equivalent P2- and five equivalent Se2- atoms. All Th–P bond lengths are 2.94 Å. There are four shorter (3.05 Å) and one longer (3.22 Å) Th–Se bond lengths. P2- is bonded in a 4-coordinate geometry to four equivalent Th4+ atoms. Se2- is bonded in a 5-coordinate geometry to five equivalent Th4+ atoms.
DOI: 10.17188/1350673
title: Materials Data on K4Al3(SiO4)3 by Materials Project

description: K4Al3(SiO4)3 crystallizes in the cubic P-43n space group. The structure is three-dimensional. K is bonded in a distorted hexagonal planar geometry to six equivalent O atoms. There are three shorter (2.78 Å) and three longer (2.96 Å) K–O bond lengths. Al is bonded to four equivalent O atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. Si is bonded to four equivalent O atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. O is bonded in a distorted bent 150 degrees geometry to two equivalent K, one Al, and one Si atom.
DOI: 10.17188/1350674
title: Materials Data on Na3LiP2O7 by Materials Project

description: LiNa3P2O7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.88 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–3.03 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.96 Å) and two longer (1.99 Å) Li–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Li1+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Na1+ and two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Li1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom.
DOI: 10.17188/1350676
title: Materials Data on BaAl2(SiO4)2 by Materials Project

description: BaAl2Si2O8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form BaO6 octahedra that share corners with six equivalent AlO4 tetrahedra and corners with six equivalent SiO4 tetrahedra. All Ba–O bond lengths are 2.85 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent BaO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There is one shorter (1.72 Å) and three longer (1.78 Å) Al–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent BaO6 octahedra and corners with four equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There is one shorter (1.60 Å) and three longer (1.65 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1350678
title: Materials Data on La2B8O15 by Materials Project

description: La2B8O15 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. La3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.95 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.57 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.54 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.55 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent La3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent La3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent La3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent La3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms.
DOI: 10.17188/1350694
title: Materials Data on Cs2Al2B2O7 by Materials Project

description: Cs2Al2B2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.66 Å. Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.77 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Cs1+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Cs1+, one Al3+, and one B3+ atom. In the third O2- site, O2- is bonded in a linear geometry to four equivalent Cs1+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Cs1+, one Al3+, and one B3+ atom.
DOI: 10.17188/1350695
title: Materials Data on TbGeAu by Materials Project

description: TbAuGe crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Ge atoms. There are three shorter (3.04 Å) and three longer (3.33 Å) Tb–Au bond lengths. There are three shorter (3.00 Å) and three longer (3.38 Å) Tb–Ge bond lengths. Au is bonded in a 10-coordinate geometry to six equivalent Tb and four equivalent Ge atoms. There are three shorter (2.65 Å) and one longer (3.11 Å) Au–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to six equivalent Tb and four equivalent Au atoms.
DOI: 10.17188/1350699
title: Materials Data on K2Li3B(P2O7)2 by Materials Project

description: K2Li3B(P2O7)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.83–2.93 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.21 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.45 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four PO4 tetrahedra. All B–O bond lengths are 1.48 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Li1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, two equivalent Li1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Li1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Li1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two equivalent P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one B3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and one P5+ atom.
DOI: 10.17188/1350700
title: Materials Data on CsY(PO3)4 by Materials Project

description: CsY(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.39 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.45 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Y3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Y3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Y3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Y3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Y3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Y3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Y3+, and one P5+ atom.
DOI: 10.17188/1350701
title: Materials Data on K2LiB(PO4)2 by Materials Project

description: K2LiB(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.13 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.60–3.06 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.02 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one B3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Li1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one B3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three K1+, one Li1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Li1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one B3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one B3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Li1+, and one P5+ atom.
DOI: 10.17188/1350702
title: Materials Data on Na2B4O7 by Materials Project

description: Na2B4O7 crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.57 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.67 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.67 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.62 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ and two equivalent B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Na1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Na1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms.