cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269115
title: Materials Data on MgTlAs(H6O5)2 by Materials Project

description: MgTlAs(H6O5)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.10–2.17 Å. Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.98 Å) and four longer (3.00 Å) Tl–O bond lengths. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded to one As5+ and three H1+ atoms to form distorted corner-sharing OAsH3 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Tl1+, one As5+, and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded to one As5+ and three H1+ atoms to form corner-sharing OAsH3 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+, one Tl1+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Tl1+, and two H1+ atoms.
DOI: 10.17188/1269116
title: Materials Data on NaCSN by Materials Project

description: NaSCN crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NaSCN sheets oriented in the (0, 0, 1) direction. Na1+ is bonded to two equivalent N3- and three equivalent S2- atoms to form a mixture of edge and corner-sharing NaS3N2 square pyramids. Both Na–N bond lengths are 2.46 Å. There are two shorter (2.97 Å) and one longer (3.02 Å) Na–S bond lengths. C4+ is bonded in a distorted single-bond geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. N3- is bonded in a trigonal non-coplanar geometry to two equivalent Na1+ and one C4+ atom. S2- is bonded to three equivalent Na1+ and one C4+ atom to form distorted corner-sharing SNa3C tetrahedra.
DOI: 10.17188/1269118
title: Materials Data on Li3Ga(BO3)2 by Materials Project

description: Li3Ga(BO3)2 is Clathrate-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one GaO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.09 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent GaO4 tetrahedra and corners with three LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one GaO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.92–2.31 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 trigonal pyramid. There is three shorter (1.85 Å) and one longer (1.92 Å) Ga–O bond length. 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 1.35–1.42 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 1.35–1.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one B3+ atom. In the second O2- site, O2- is bonded to two Li1+, one Ga3+, and one B3+ atom to form distorted OLi2GaB trigonal pyramids that share corners with two equivalent OLi3B trigonal pyramids and an edgeedge with one OLi2GaB tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ga3+, and one B3+ atom. In the fourth O2- site, O2- is bonded to three Li1+ and one B3+ atom to form distorted corner-sharing OLi3B trigonal pyramids. In the fifth O2- site, O2- is bonded to two Li1+, one Ga3+, and one B3+ atom to form distorted OLi2GaB tetrahedra that share corners with three equivalent OLi3B trigonal pyramids and an edgeedge with one OLi2GaB trigonal pyramid. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ga3+, and one B3+ atom.
DOI: 10.17188/1269119
title: Materials Data on Dy9(SbO)5 by Materials Project

description: Dy9(SbO)5 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a distorted single-bond geometry to five Sb and one O atom. There are one shorter (3.14 Å) and four longer (3.16 Å) Dy–Sb bond lengths. The Dy–O bond length is 2.34 Å. In the second Dy site, Dy is bonded in a distorted single-bond geometry to five Sb and one O atom. There are a spread of Dy–Sb bond distances ranging from 3.09–3.18 Å. The Dy–O bond length is 2.28 Å. In the third Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Sb and four O atoms. There are one shorter (3.31 Å) and one longer (3.38 Å) Dy–Sb bond lengths. There are a spread of Dy–O bond distances ranging from 2.19–2.45 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 5-coordinate geometry to seven Dy atoms. In the second Sb site, Sb is bonded to five Dy atoms to form SbDy5 square pyramids that share corners with four equivalent ODy4 tetrahedra and a cornercorner with one ODy5 trigonal bipyramid. There are two inequivalent O sites. In the first O site, O is bonded to five Dy atoms to form distorted ODy5 trigonal bipyramids that share a cornercorner with one SbDy5 square pyramid, corners with four equivalent ODy4 tetrahedra, and edges with four equivalent ODy4 tetrahedra. In the second O site, O is bonded to four Dy atoms to form ODy4 tetrahedra that share a cornercorner with one SbDy5 square pyramid, corners with four equivalent ODy4 tetrahedra, a cornercorner with one ODy5 trigonal bipyramid, an edgeedge with one ODy4 tetrahedra, and an edgeedge with one ODy5 trigonal bipyramid.
DOI: 10.17188/1269120
title: Materials Data on Th2P2O9 by Materials Project

description: Th2O(PO4)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Th4+ is bonded to seven O2- atoms to form distorted ThO7 pentagonal bipyramids that share a cornercorner with one ThO7 pentagonal bipyramid, corners with four equivalent PO4 tetrahedra, edges with two equivalent ThO7 pentagonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Th–O bond distances ranging from 2.14–2.58 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ThO7 pentagonal bipyramids and an edgeedge with one ThO7 pentagonal bipyramid. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Th4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Th4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Th4+ atoms.
DOI: 10.17188/1269121
title: Materials Data on Li3AlF6 by Materials Project

description: Li3AlF6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.44 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.46 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent AlF6 octahedra, and edges with two equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Li–F bond distances ranging from 1.94–2.24 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent LiF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Al–F bond distances ranging from 1.81–1.86 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Al3+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing FLi3Al trigonal pyramids. In the third F1- site, F1- is bonded to three Li1+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing FLi3Al trigonal pyramids. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Al3+ atom.
DOI: 10.17188/1269122
title: Materials Data on BaTeO3 by Materials Project

description: BaTeO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.30 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.22 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.90–3.32 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.90 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.89 Å) and two longer (1.91 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a 5-coordinate geometry to three O2- atoms. There is one shorter (1.89 Å) and two longer (1.90 Å) Te–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+ and one Te4+ atom.
DOI: 10.17188/1269123
title: Materials Data on Nd3S2Cl5 by Materials Project

description: Nd3S2Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two equivalent S2- and five Cl1- atoms. There are one shorter (2.80 Å) and one longer (2.81 Å) Nd–S bond lengths. There are a spread of Nd–Cl bond distances ranging from 2.83–3.01 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two equivalent S2- and five Cl1- atoms. There are one shorter (2.77 Å) and one longer (2.81 Å) Nd–S bond lengths. There are a spread of Nd–Cl bond distances ranging from 2.82–3.03 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four S2- and four Cl1- atoms. There are a spread of Nd–S bond distances ranging from 2.85–2.90 Å. There are a spread of Nd–Cl bond distances ranging from 2.85–3.21 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd4 tetrahedra. In the second S2- site, S2- is bonded to four Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd4 tetrahedra. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nd3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nd3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Nd3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nd3+ atoms.
DOI: 10.17188/1269124
title: Materials Data on Na2TiF6 by Materials Project

description: Na2TiF6 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent TiF6 octahedra, corners with six NaF6 octahedra, and an edgeedge with one TiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Na–F bond distances ranging from 2.34–2.47 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with two equivalent TiF6 octahedra, corners with six NaF6 octahedra, and edges with two equivalent TiF6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Na–F bond distances ranging from 2.25–2.37 Å. In the third Na1+ site, Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with two equivalent TiF6 octahedra, corners with six NaF6 octahedra, and edges with two equivalent TiF6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Na–F bond distances ranging from 2.26–2.37 Å. In the fourth Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent TiF6 octahedra, corners with six NaF6 octahedra, and an edgeedge with one TiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Na–F bond distances ranging from 2.34–2.47 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with six NaF6 octahedra and edges with three NaF6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. All Ti–F bond lengths are 1.90 Å. In the second Ti4+ site, Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with six NaF6 octahedra and edges with three NaF6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Ti–F bond lengths are 1.89 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ti4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ti4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ti4+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ti4+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ti4+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ti4+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ti4+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ti4+ atom. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ti4+ atom.
DOI: 10.17188/1269125
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form distorted corner-sharing SiO4 trigonal pyramids. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1269126
title: Materials Data on BaCuCO3F2 by Materials Project

description: BaCuCO3F2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Ba2+ is bonded to six O2- and six equivalent F1- atoms to form a mixture of edge and face-sharing BaO6F6 cuboctahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.03 Å. There are a spread of Ba–F bond distances ranging from 2.85–2.97 Å. Cu2+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.66 Å. Both Cu–F bond lengths are 1.95 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Cu2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, two equivalent Cu2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+, one Cu2+, and one C4+ atom. F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Cu2+ atom.
DOI: 10.17188/1269127
title: Materials Data on Sn2P2O7 by Materials Project

description: Sn2P2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.15–2.23 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms.
DOI: 10.17188/1269128
title: Materials Data on CO2 by Materials Project

description: CO2 is Cyanogen Chloride-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four carbon dioxide molecules. C4+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.18 Å. O2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1269130
title: Materials Data on Ba3In(BO2)9 by Materials Project

description: Ba3InB9O18 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.01 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.74 Å) and three longer (2.90 Å) Ba–O bond lengths. In3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All In–O bond lengths are 2.20 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 1.34–1.42 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 1.33–1.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one In3+, and one B3+ atom.
DOI: 10.17188/1269131
title: Materials Data on Na3Y(BO3)2 by Materials Project

description: Na3Y(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three 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 2.35–2.82 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.42 Å. In the third 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 2.33–2.55 Å. Y3+ is bonded to seven O2- atoms to form corner-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.26–2.41 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 is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Y3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Y3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Y3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Y3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Y3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to three Na1+, one Y3+, and one B3+ atom.