cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1350902
title: Materials Data on KBe2B3O7 by Materials Project

description: KBe2B3O7 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.38 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 2.83–3.03 Å. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.69 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.58–1.66 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.41 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Be2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Be2+, and one B3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Be2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one K1+, two equivalent Be2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one K1+, two equivalent Be2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, two equivalent Be2+, and one B3+ atom.
DOI: 10.17188/1350903
title: Materials Data on Ba2CaSi4(BO7)2 by Materials Project

description: Ba2CaSi4(BO7)2 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.22 Å. Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with four equivalent BO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are four shorter (2.37 Å) and two longer (2.46 Å) Ca–O bond lengths. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids, corners with two equivalent BO4 tetrahedra, and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.50 Å) B–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 pentagonal pyramid, a cornercorner with one BO4 tetrahedra, and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Ca2+, and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one B3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Ca2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1350905
title: Materials Data on K2La2B2O7 by Materials Project

description: K2La2(BO3)2O 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 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.86 Å. In the second 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 2.70–3.01 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.66 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.79 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one La3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, three La3+, and one B3+ atom. In the fourth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one La3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one La3+, and one B3+ atom.
DOI: 10.17188/1350906
title: Materials Data on CsBS3O11 by Materials Project

description: CsBS3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.64 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.44 Å) and two longer (1.57 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.67 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.64 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom.
DOI: 10.17188/1350907
title: Materials Data on Cs2B2S3O13 by Materials Project

description: Cs2B2S3O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.79 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.42 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three SO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.41–1.52 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three SO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.40–1.53 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.55 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.57 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one B3+, and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one B3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one B3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one B3+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one B3+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom.
DOI: 10.17188/1350908
title: Materials Data on CsLi(B3O5)2 by Materials Project

description: CsLiB6O10 crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.61 Å. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent LiO4 trigonal pyramids. All B–O bond lengths are 1.48 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent LiO4 trigonal pyramids. All B–O bond lengths are 1.48 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent LiO4 trigonal pyramids. All B–O bond lengths are 1.48 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent LiO4 trigonal pyramids. All B–O bond lengths are 1.48 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two equivalent B3+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two equivalent B3+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two equivalent B3+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two equivalent B3+ atoms.
DOI: 10.17188/1350909
title: Materials Data on AlGa3N4 by Materials Project

description: Ga3AlN4 is Lavarevi\'{c}ite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ga3+ is bonded to four equivalent N3- atoms to form GaN4 tetrahedra that share corners with four equivalent AlN4 tetrahedra and corners with eight equivalent GaN4 tetrahedra. All Ga–N bond lengths are 1.97 Å. Al3+ is bonded to four equivalent N3- atoms to form AlN4 tetrahedra that share corners with twelve equivalent GaN4 tetrahedra. All Al–N bond lengths are 1.91 Å. N3- is bonded to three equivalent Ga3+ and one Al3+ atom to form corner-sharing NAlGa3 tetrahedra.
DOI: 10.17188/1350910
title: Materials Data on Ta2N3O by Materials Project

description: Ta2N3O crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ta5+ is bonded to six equivalent N+2.67- atoms to form distorted TaN6 pentagonal pyramids that share corners with six equivalent TaN6 pentagonal pyramids, edges with six equivalent ON6O2 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. N+2.67- is bonded in a distorted square co-planar geometry to four equivalent Ta5+ and two equivalent O2- atoms. Both N–O bond lengths are 2.72 Å. O2- is bonded to six equivalent N+2.67- and two equivalent O2- atoms to form ON6O2 hexagonal bipyramids that share corners with eight equivalent ON6O2 hexagonal bipyramids and edges with twelve equivalent TaN6 pentagonal pyramids. Both O–O bond lengths are 2.80 Å.
DOI: 10.17188/1350911
title: Materials Data on Te2W by Materials Project

description: WTe2 is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two WTe2 sheets oriented in the (0, 0, 1) direction. W4+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.74 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms.
DOI: 10.17188/1350912
title: Materials Data on SrSnHg by Materials Project

description: SrHgSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to six equivalent Hg and six equivalent Sn atoms. There are three shorter (3.34 Å) and three longer (3.81 Å) Sr–Hg bond lengths. There are three shorter (3.41 Å) and three longer (3.72 Å) Sr–Sn bond lengths. Hg is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Sn atoms. All Hg–Sn bond lengths are 2.97 Å. Sn is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Hg atoms.
DOI: 10.17188/1351407
title: Materials Data on Y4Si2S3O7 by Materials Project

description: Y4Si2S3O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to three S2- and three O2- atoms. There are two shorter (2.78 Å) and one longer (2.80 Å) Y–S bond lengths. There are one shorter (2.31 Å) and two longer (2.45 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to three S2- and six O2- atoms. There are one shorter (2.86 Å) and two longer (2.89 Å) Y–S bond lengths. There are a spread of Y–O bond distances ranging from 2.38–2.55 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SY4O2 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 12-coordinate geometry to four Y3+ atoms. In the second S2- site, S2- is bonded to four equivalent Y3+ and two equivalent O2- atoms to form distorted SY4O2 octahedra that share corners with four equivalent SiO4 tetrahedra and corners with four equivalent OY3SiS tetrahedra. Both S–O bond lengths are 3.11 Å. In the third S2- site, S2- is bonded in a distorted square co-planar geometry to four equivalent Y3+ and twelve O2- atoms. There are eight shorter (3.17 Å) and four longer (3.23 Å) S–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ and one S2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+, one Si4+, and one S2- atom. In the third O2- site, O2- is bonded to three Y3+, one Si4+, and one S2- atom to form distorted OY3SiS tetrahedra that share a cornercorner with one SY4O2 octahedra, a cornercorner with one OY3SiS tetrahedra, and edges with two equivalent OY3SiS tetrahedra. The corner-sharing octahedral tilt angles are 82°.
DOI: 10.17188/1351408
title: Materials Data on SrY2Si3O10 by Materials Project

description: SrY2(Si3O10) crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.92 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.60 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.20–2.37 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 a cornercorner with one YO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. 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 two equivalent YO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–65°. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent YO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Y3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Y3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Y3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Y3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Y3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+, one Y3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Si4+ atom.
DOI: 10.17188/1351409
title: Materials Data on NaB(SO4)2 by Materials Project

description: NaB(SO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent SO4 tetrahedra and edges with two equivalent NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.36–2.60 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent SO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NaO6 pentagonal pyramids and corners with two equivalent BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S6+ atom.