cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1270233
title: Materials Data on Na5La(WO4)4 (SG:88) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1270235
title: Materials Data on NaZnPO4 by Materials Project

description: NaZnPO4 is Chalcostibite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.04 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.01 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Na1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one P5+ atom.
DOI: 10.17188/1270236
title: Materials Data on KEr2F7 by Materials Project

description: KEr2F7 crystallizes in the orthorhombic Pnma 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 2.59–3.25 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.72–3.29 Å. There are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.22–2.38 Å. In the second Er3+ site, Er3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Er–F bond distances ranging from 2.19–2.69 Å. In the third Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.14–2.43 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two Er3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one K1+ and three Er3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and two Er3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two K1+ and two Er3+ atoms. In the sixth F1- site, F1- is bonded in a distorted tetrahedral geometry to one K1+ and three Er3+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three Er3+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and three Er3+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two equivalent Er3+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Er3+ atoms.
DOI: 10.17188/1270237
title: Materials Data on Rb4U5O17 by Materials Project

description: Rb4U5O17 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six O2- atoms to form RbO6 octahedra that share corners with four UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and edges with two equivalent RbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Rb–O bond distances ranging from 2.83–2.98 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.37 Å. There are three inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form distorted UO6 octahedra that share a cornercorner with one RbO6 octahedra, corners with four UO6 octahedra, an edgeedge with one UO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of U–O bond distances ranging from 1.85–2.33 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with three equivalent RbO6 octahedra, corners with three UO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one UO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–63°. There are a spread of U–O bond distances ranging from 1.86–2.30 Å. In the third U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, corners with four equivalent RbO6 octahedra, and edges with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of U–O bond distances ranging from 1.85–2.48 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and three U6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three U6+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms.
DOI: 10.17188/1270238
title: Materials Data on K3Al4P2O8F9 by Materials Project

description: K3Al4P2O8F9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are one shorter (2.88 Å) and two longer (2.99 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.69–3.27 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are two shorter (2.82 Å) and two longer (3.17 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.74–3.11 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to two O2- and four F1- atoms to form AlO2F4 octahedra that share corners with three AlO2F4 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–35°. Both Al–O bond lengths are 1.86 Å. There are a spread of Al–F bond distances ranging from 1.79–1.91 Å. In the second Al3+ site, Al3+ is bonded to two equivalent O2- and four F1- atoms to form AlO2F4 octahedra that share corners with four AlO2F4 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–50°. Both Al–O bond lengths are 1.86 Å. There are a spread of Al–F bond distances ranging from 1.83–1.86 Å. In the third Al3+ site, Al3+ is bonded to two equivalent O2- and four F1- atoms to form AlO2F4 octahedra that share corners with four AlO2F4 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–50°. Both Al–O bond lengths are 1.83 Å. There are a spread of Al–F bond distances ranging from 1.84–1.87 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one P5+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Al3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Al3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Al3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Al3+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Al3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Al3+ atoms.
DOI: 10.17188/1270239
title: Materials Data on TaTl2AgS4 by Materials Project

description: TaAgTl2S4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra and an edgeedge with one AgS4 tetrahedra. There are a spread of Ta–S bond distances ranging from 2.28–2.31 Å. Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent TaS4 tetrahedra and an edgeedge with one TaS4 tetrahedra. There are two shorter (2.59 Å) and two longer (2.60 Å) Ag–S bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.18–3.81 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.10–3.54 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Ta5+, one Ag1+, and three Tl1+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Ta5+, one Ag1+, and four Tl1+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Ta5+, one Ag1+, and four Tl1+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Ta5+, one Ag1+, and four Tl1+ atoms.
DOI: 10.17188/1270240
title: Materials Data on Ba2InClO3 by Materials Project

description: Ba2InO3Cl crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Ba–O bond lengths are 2.77 Å. There are four shorter (3.23 Å) and one longer (3.39 Å) Ba–Cl bond lengths. In3+ is bonded to five O2- and one Cl1- atom to form distorted corner-sharing InClO5 square pyramids. There are one shorter (2.12 Å) and four longer (2.18 Å) In–O bond lengths. The In–Cl bond length is 3.24 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ba2+ and one In3+ atom to form a mixture of distorted corner and edge-sharing OBa5In octahedra. The corner-sharing octahedral tilt angles are 12°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent In3+ atoms. Cl1- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one In3+ atom.
DOI: 10.17188/1270241
title: Materials Data on As(IF3)2 by Materials Project

description: As(IF3)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four As(IF3)2 clusters. As2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.75–1.81 Å. I2+ is bonded in a single-bond geometry to one F1- atom. The I–F bond length is 2.74 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As2+ and one I2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom.
DOI: 10.17188/1270242
title: Materials Data on PrTa3O9 by Materials Project

description: PrTa3O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.56 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of Ta–O bond distances ranging from 1.86–2.21 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of Ta–O bond distances ranging from 1.96–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Ta5+ atoms to form a mixture of distorted corner and edge-sharing OPr2Ta2 tetrahedra. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1270243
title: Materials Data on AsS4N4F5 by Materials Project

description: (NS)4AsF5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1,3,5,7,2,4,6,8-tetrathiatetrazocane molecules and four AsF5 clusters. In each AsF5 cluster, As5+ is bonded in a square pyramidal geometry to five F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.
DOI: 10.17188/1270245
title: Materials Data on DySeClO3 by Materials Project

description: DySeO3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded to five O2- and two equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing DyCl2O5 pentagonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.21–2.39 Å. There are one shorter (2.75 Å) and one longer (2.77 Å) Dy–Cl bond lengths. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one Se4+ atom. Cl1- is bonded in a bent 150 degrees geometry to two equivalent Dy3+ atoms.
DOI: 10.17188/1270246
title: Materials Data on Eu2I2O by Materials Project

description: Eu2OI2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Eu2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and five equivalent I1- atoms. Both Eu–O bond lengths are 2.36 Å. There are a spread of Eu–I bond distances ranging from 3.37–3.67 Å. O2- is bonded to four equivalent Eu2+ atoms to form distorted edge-sharing OEu4 tetrahedra. I1- is bonded in a 5-coordinate geometry to five equivalent Eu2+ atoms.
DOI: 10.17188/1270247
title: Materials Data on Pr3Si2S8I by Materials Project

description: Pr3Si2S8I crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of Pr–S bond distances ranging from 2.94–3.12 Å. The Pr–I bond length is 3.50 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of Pr–S bond distances ranging from 2.92–3.32 Å. The Pr–I bond length is 3.29 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Pr3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. I1- is bonded in a 3-coordinate geometry to three Pr3+ atoms.
DOI: 10.17188/1270248
title: Materials Data on Hg6Cl3O2 by Materials Project

description: Hg6O2Cl3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Hg+1.17+ is bonded in a distorted single-bond geometry to one O2- and three equivalent Cl1- atoms. The Hg–O bond length is 2.17 Å. There are a spread of Hg–Cl bond distances ranging from 3.04–3.19 Å. O2- is bonded in a distorted trigonal planar geometry to three equivalent Hg+1.17+ atoms. Cl1- is bonded to six equivalent Hg+1.17+ atoms to form a mixture of distorted edge and corner-sharing ClHg6 octahedra. The corner-sharing octahedral tilt angles are 36°.
DOI: 10.17188/1270249
title: Materials Data on YH24C9N6(ClO)3 by Materials Project

description: YCl6YC18H48(N2O)6 is Tungsten structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three YC18H48(N2O)6 clusters and three YCl6 clusters. In each YC18H48(N2O)6 cluster, Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.25 Å. There are three inequivalent C sites. In the first C site, C is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. All C–H bond lengths are 1.10 Å. In the second C site, C is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C site, C is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.28 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C and one H1+ atom. The N–H bond length is 1.02 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. O2- is bonded in a linear geometry to one Y3+ and one C atom. In each YCl6 cluster, Y3+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Y–Cl bond lengths are 2.66 Å. Cl1- is bonded in a single-bond geometry to one Y3+ atom.
DOI: 10.17188/1270250
title: Materials Data on NaLiSiB3HO8 by Materials Project

description: NaLiB3SiHO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.77 Å. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra and corners with four BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.05 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 two shorter (1.37 Å) and one 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, corners with two equivalent LiO4 tetrahedra, and corners with two equivalent SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, and corners with two equivalent SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one B3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one B3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two B3+ atoms.