cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1350751
title: Materials Data on Li2S2O7 by Materials Project

description: Li2S2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with five SO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.16 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 a cornercorner with one SO4 tetrahedra and corners with four equivalent LiO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.45–1.71 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SO4 tetrahedra and corners with six equivalent LiO5 trigonal bipyramids. There is three shorter (1.46 Å) and one longer (1.63 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms.
DOI: 10.17188/1350752
title: Materials Data on LiCaMgSiN3 by Materials Project

description: LiCaMgSiN3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to five N3- atoms. There are a spread of Li–N bond distances ranging from 2.03–2.78 Å. Ca2+ is bonded to six N3- atoms to form distorted CaN6 pentagonal pyramids that share corners with four equivalent MgN4 tetrahedra, corners with four equivalent SiN4 tetrahedra, edges with three equivalent CaN6 pentagonal pyramids, edges with two equivalent MgN4 tetrahedra, and edges with two equivalent SiN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.50–2.79 Å. Mg2+ is bonded to four equivalent N3- atoms to form MgN4 tetrahedra that share corners with four equivalent CaN6 pentagonal pyramids, corners with four equivalent SiN4 tetrahedra, edges with two equivalent CaN6 pentagonal pyramids, and edges with two equivalent MgN4 tetrahedra. There are two shorter (2.08 Å) and two longer (2.10 Å) Mg–N bond lengths. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four equivalent CaN6 pentagonal pyramids, corners with four equivalent MgN4 tetrahedra, edges with two equivalent CaN6 pentagonal pyramids, and an edgeedge with one SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.82 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+, two equivalent Ca2+, and two equivalent Si4+ atoms to form distorted edge-sharing NLiCa2Si2 trigonal bipyramids. In the second N3- site, N3- is bonded in a 7-coordinate geometry to two equivalent Li1+, two equivalent Ca2+, two equivalent Mg2+, and one Si4+ atom.
DOI: 10.17188/1350753
title: Materials Data on Al3GaN4 by Materials Project

description: GaAl3N4 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 twelve equivalent AlN4 tetrahedra. All Ga–N bond lengths are 1.96 Å. Al3+ is bonded to four equivalent N3- atoms to form AlN4 tetrahedra that share corners with four equivalent GaN4 tetrahedra and corners with eight equivalent AlN4 tetrahedra. All Al–N bond lengths are 1.90 Å. N3- is bonded to one Ga3+ and three equivalent Al3+ atoms to form corner-sharing NAl3Ga tetrahedra.
DOI: 10.17188/1350754
title: Materials Data on TbSbPd by Materials Project

description: TbPdSb is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded to six equivalent Pd and six equivalent Sb atoms to form a mixture of edge and face-sharing TbSb6Pd6 cuboctahedra. All Tb–Pd bond lengths are 3.26 Å. All Tb–Sb bond lengths are 3.26 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Sb atoms. All Pd–Sb bond lengths are 2.65 Å. Sb is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Pd atoms.
DOI: 10.17188/1350755
title: Materials Data on KB(SO4)2 by Materials Project

description: KB(SO4)2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.87 Å) and four longer (2.95 Å) K–O bond lengths. B3+ is bonded to four equivalent O2- atoms to form BO4 tetrahedra that share corners with four equivalent SO4 tetrahedra. All B–O bond lengths are 1.48 Å. 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 (1.56 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom.
DOI: 10.17188/1350756
title: Materials Data on Ba3ZnB5PO14 by Materials Project

description: Ba3(ZnB5O10)PO4 crystallizes in the orthorhombic Pmn2_1 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 2.80–2.98 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 2.62–2.95 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share a cornercorner with one PO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.35 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. 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 a cornercorner with one ZnO5 trigonal bipyramid. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO5 trigonal bipyramid. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Zn2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Zn2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one P5+ atom.
DOI: 10.17188/1350757
title: Materials Data on Li4P2O7 by Materials Project

description: Li4P2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.99–2.10 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.15 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.35 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 PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with three equivalent LiO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra, corners with six LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P trigonal pyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form a mixture of edge and corner-sharing OLi3P tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded to three Li1+ and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi3P tetrahedra.
DOI: 10.17188/1350758
title: Materials Data on Ca3ZnGe5O14 by Materials Project

description: Ca3ZnGe5O14 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.96 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.91 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent GeO4 tetrahedra. There are four shorter (2.11 Å) and two longer (2.14 Å) Zn–O bond lengths. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form distorted GeO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–68°. There are a spread of Ge–O bond distances ranging from 1.74–1.85 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.72–1.81 Å. In the third Ge4+ site, Ge4+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.75 Å) and two longer (1.87 Å) Ge–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zn2+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zn2+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded to three Ca2+ and one Ge4+ atom to form distorted corner-sharing OCa3Ge tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zn2+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and two Ge4+ atoms.
DOI: 10.17188/1350759
title: Materials Data on EuAl3(BO3)4 by Materials Project

description: EuAl3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Eu3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Eu–O bond lengths are 2.40 Å. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.96 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent 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. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Al3+, and one B3+ atom.
DOI: 10.17188/1350760
title: Materials Data on CsBe4(BO3)3 by Materials Project

description: CsBe4(BO3)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (3.11 Å) and two longer (3.14 Å) Cs–O bond lengths. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.65 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 1.59–1.69 Å. There are two 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 1.38 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 five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one B3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Be2+ and one B3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Be2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Be2+, and one B3+ atom.
DOI: 10.17188/1350761
title: Materials Data on CaAl2SiO6 by Materials Project

description: CaAl2SiO6 is Esseneite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.73 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent AlO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–64°. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent AlO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.09 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent AlO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–59°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Al3+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded to one Ca2+, two equivalent Al3+, and one Si4+ atom to form distorted corner-sharing OCaAl2Si tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1350762
title: Materials Data on BaAl4O7 by Materials Project

description: BaAl4O7 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.92 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–2.91 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.82 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.82 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.84 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.84 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two equivalent Al3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Al3+ atoms.
DOI: 10.17188/1350763
title: Materials Data on Li8NO3 by Materials Project

description: Li8NO3 is Fluorite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li1+ is bonded to one N2- and three equivalent O2- atoms to form a mixture of edge and corner-sharing LiNO3 tetrahedra. The Li–N bond length is 2.06 Å. All Li–O bond lengths are 2.03 Å. N2- is bonded in a body-centered cubic geometry to eight equivalent Li1+ atoms. O2- is bonded in a body-centered cubic geometry to eight equivalent Li1+ atoms.
DOI: 10.17188/1350764
title: Materials Data on Ca2GeO4 by Materials Project

description: Ca2GeO4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.08–2.94 Å. In the second Ca2+ site, Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Ca–O bond lengths are 2.23 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.67 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There is one shorter (1.71 Å) and three longer (1.78 Å) Ge–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ca2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Ge4+ atom.
DOI: 10.17188/1350765
title: Materials Data on Tc2N by Materials Project

description: Tc2N is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Tc2N sheets oriented in the (0, 0, 1) direction. Tc+1.50+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. All Tc–N bond lengths are 2.15 Å. N3- is bonded to six equivalent Tc+1.50+ atoms to form distorted edge-sharing NTc6 pentagonal pyramids.
DOI: 10.17188/1350766
title: Materials Data on BaNaLi3(BO2)6 by Materials Project

description: Li3NaBaB6O12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.45 Å) Na–O bond lengths. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one BO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, and an edgeedge with one BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.10 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.21 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 LiO4 tetrahedra, corners with two equivalent BO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ba2+, and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Li1+, and two B3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+, one Ba2+, and one B3+ atom.