cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1205529
title: Materials Data on BaAs2 by Materials Project

description: BaAs2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine As1- atoms. There are a spread of Ba–As bond distances ranging from 3.31–3.88 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to ten As1- atoms. There are a spread of Ba–As bond distances ranging from 3.31–3.83 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to ten As1- atoms. There are a spread of Ba–As bond distances ranging from 3.38–4.02 Å. There are six inequivalent As1- sites. In the first As1- site, As1- is bonded in a 6-coordinate geometry to four Ba2+ and two As1- atoms. There are one shorter (2.46 Å) and one longer (2.50 Å) As–As bond lengths. In the second As1- site, As1- is bonded in a 6-coordinate geometry to four Ba2+ and two As1- atoms. The As–As bond length is 2.52 Å. In the third As1- site, As1- is bonded in a 6-coordinate geometry to four Ba2+ and two As1- atoms. In the fourth As1- site, As1- is bonded in a 8-coordinate geometry to six Ba2+ and two As1- atoms. Both As–As bond lengths are 2.46 Å. In the fifth As1- site, As1- is bonded in a 8-coordinate geometry to six Ba2+ and two As1- atoms. The As–As bond length is 2.58 Å. In the sixth As1- site, As1- is bonded in a 7-coordinate geometry to five Ba2+ and two As1- atoms.
DOI: 10.17188/1205530
title: Materials Data on Tb2Te4O11 by Materials Project

description: Tb2Te4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.60 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.34 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tb3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two Te4+ atoms.
DOI: 10.17188/1205531
title: Materials Data on Eu2Te4O11 by Materials Project

description: Eu2Te4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.37–2.75 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.35 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Eu3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Eu3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Eu3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu3+ and two Te4+ atoms.
DOI: 10.17188/1205532
title: Materials Data on Ce2Te4O11 by Materials Project

description: Ce2Te4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.37–2.68 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.44 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.73 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ce3+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ce3+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ce3+ and one Te4+ atom.
DOI: 10.17188/1205533
title: Materials Data on La2Te4O11 by Materials Project

description: La2Te4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.76 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.46 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.75 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Te4+ atoms.
DOI: 10.17188/1205534
title: Materials Data on K3Zn2F7 by Materials Project

description: K3Zn2F7 crystallizes in the tetragonal I4/mmm 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 F1- atoms. There are a spread of K–F bond distances ranging from 2.65–2.93 Å. In the second K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with four equivalent KF12 cuboctahedra, faces with four equivalent KF12 cuboctahedra, and faces with eight equivalent ZnF6 octahedra. There are eight shorter (2.91 Å) and four longer (2.93 Å) K–F bond lengths. Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with five equivalent ZnF6 octahedra and faces with four equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Zn–F bond distances ranging from 2.04–2.08 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Zn2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four K1+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded to five equivalent K1+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing FK5Zn octahedra. The corner-sharing octahedral tilt angles are 6°.
DOI: 10.17188/1205535
title: Materials Data on BiBO3 by Materials Project

description: BiBO3 is Calcite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. 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. Bi3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Bi–O bond distances ranging from 2.22–2.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1205536
title: Materials Data on Ga(SbCl)4 by Materials Project

description: (Sb)4GaCl4 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of thirty-two antimony molecules and eight GaCl4 clusters. In each GaCl4 cluster, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are three shorter (2.20 Å) and one longer (2.21 Å) Ga–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom.
DOI: 10.17188/1205537
title: Materials Data on La5(AlBr)4 by Materials Project

description: La5(AlBr)4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a distorted linear geometry to eight equivalent Al and two equivalent Br atoms. All La–Al bond lengths are 3.26 Å. Both La–Br bond lengths are 3.16 Å. In the second La site, La is bonded in a 6-coordinate geometry to four equivalent Al and five Br atoms. There are a spread of La–Al bond distances ranging from 3.15–3.37 Å. There are a spread of La–Br bond distances ranging from 3.15–3.45 Å. Al is bonded in a 9-coordinate geometry to six La and three equivalent Al atoms. There are two shorter (2.67 Å) and one longer (2.81 Å) Al–Al bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded to six equivalent La atoms to form distorted BrLa6 pentagonal pyramids that share corners with four equivalent BrLa5 square pyramids, edges with four equivalent BrLa6 pentagonal pyramids, edges with four equivalent BrLa5 square pyramids, and a faceface with one BrLa6 pentagonal pyramid. In the second Br site, Br is bonded to five La atoms to form BrLa5 square pyramids that share corners with four equivalent BrLa6 pentagonal pyramids, corners with five equivalent BrLa5 square pyramids, and edges with four equivalent BrLa6 pentagonal pyramids.
DOI: 10.17188/1205538
title: Materials Data on Ga2Ir by Materials Project

description: IrGa2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.55–2.75 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.48–2.79 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to four Ir and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.84 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to four Ir atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to six Ir and one Ga atom. The Ga–Ga bond length is 2.54 Å. In the fourth Ga site, Ga is bonded in a 1-coordinate geometry to five Ir and five Ga atoms.
DOI: 10.17188/1205539
title: Materials Data on U(SbO3)2 by Materials Project

description: U(SbO3)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one U(SbO3)2 sheet oriented in the (0, 0, 1) direction. U6+ is bonded in a 2-coordinate geometry to six O2- atoms. There are two shorter (1.84 Å) and four longer (2.37 Å) U–O bond lengths. Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sb3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent U6+ and one Sb3+ atom.
DOI: 10.17188/1205540
title: Materials Data on Mo15S19 by Materials Project

description: Mo15S19 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Mo+2.53+ sites. In the first Mo+2.53+ site, Mo+2.53+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.41–2.48 Å. In the second Mo+2.53+ site, Mo+2.53+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.63 Å. In the third Mo+2.53+ site, Mo+2.53+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.46 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+2.53+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+2.53+ atoms.
DOI: 10.17188/1205541
title: Materials Data on Pr2MoC2 by Materials Project

description: Pr2MoC2 is Ilmenite-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Pr3+ is bonded in a 4-coordinate geometry to four C4- atoms. There are a spread of Pr–C bond distances ranging from 2.51–2.69 Å. Mo2+ is bonded to four C4- atoms to form a mixture of corner and edge-sharing MoC4 trigonal pyramids. There are two shorter (2.08 Å) and two longer (2.16 Å) Mo–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Pr3+ and two equivalent Mo2+ atoms to form a mixture of corner and edge-sharing CPr4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 33–54°. In the second C4- site, C4- is bonded to four equivalent Pr3+ and two equivalent Mo2+ atoms to form a mixture of corner and edge-sharing CPr4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 49–54°.
DOI: 10.17188/1205542
title: Materials Data on Bi(IO3)3 by Materials Project

description: Bi(IO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Bi(IO3)3 sheet oriented in the (-1, 0, 2) direction. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.41–2.73 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Bi3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one I5+ atom. The O–I bond length is 1.86 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.86 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1205543
title: Materials Data on In5S5Cl by Materials Project

description: In5S5Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are five inequivalent In+2.20+ sites. In the first In+2.20+ site, In+2.20+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.64–2.70 Å. In the second In+2.20+ site, In+2.20+ is bonded to four S2- and two equivalent Cl1- atoms to form edge-sharing InS4Cl2 octahedra. There are a spread of In–S bond distances ranging from 2.58–2.60 Å. Both In–Cl bond lengths are 2.83 Å. In the third In+2.20+ site, In+2.20+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.54 Å) and two longer (2.61 Å) In–S bond lengths. In the fourth In+2.20+ site, In+2.20+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. All In–S bond lengths are 2.58 Å. In the fifth In+2.20+ site, In+2.20+ is bonded in a 5-coordinate geometry to three S2- and two equivalent Cl1- atoms. There are two shorter (3.25 Å) and one longer (3.31 Å) In–S bond lengths. Both In–Cl bond lengths are 3.24 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.20+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three In+2.20+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three In+2.20+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to four In+2.20+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to five In+2.20+ atoms. Cl1- is bonded in a 2-coordinate geometry to four In+2.20+ atoms.
DOI: 10.17188/1205544
title: Materials Data on YPS4 by Materials Project

description: YPS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.84 Å) and four longer (3.01 Å) Y–S bond lengths. In the second Y3+ site, Y3+ is bonded to eight S2- atoms to form distorted YS8 hexagonal bipyramids that share edges with four equivalent PS4 tetrahedra. There are four shorter (2.91 Å) and four longer (2.92 Å) Y–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent YS8 hexagonal bipyramids. There are two shorter (2.04 Å) and two longer (2.05 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Y3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Y3+ and one P5+ atom.
DOI: 10.17188/1205545
title: Materials Data on AlBiBr6 by Materials Project

description: AlBiBr6 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one AlBiBr6 sheet oriented in the (0, 1, 0) direction. Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.31 Å) and two longer (2.36 Å) Al–Br bond lengths. Bi3+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.61–3.56 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Bi3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ and one Bi3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted water-like geometry to one Al3+ and one Bi3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom. In the sixth Br1- site, Br1- is bonded in a water-like geometry to two equivalent Bi3+ atoms.
DOI: 10.17188/1205546
title: Materials Data on Na2S2O7 by Materials Project

description: Na2S2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.99 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six SO4 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.48 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NaO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of S–O bond distances ranging from 1.45–1.64 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NaO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of S–O bond distances ranging from 1.45–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one S6+ atom.