cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1736369
title: Materials Data on Ce3Hf by Materials Project

description: Ce3Hf is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to eight Ce and four equivalent Hf atoms to form CeCe8Hf4 cuboctahedra that share corners with twelve equivalent CeCe8Hf4 cuboctahedra, edges with eight equivalent HfCe12 cuboctahedra, edges with sixteen CeCe8Hf4 cuboctahedra, faces with four equivalent HfCe12 cuboctahedra, and faces with fourteen CeCe8Hf4 cuboctahedra. All Ce–Ce bond lengths are 3.32 Å. All Ce–Hf bond lengths are 3.32 Å. In the second Ce site, Ce is bonded to eight equivalent Ce and four equivalent Hf atoms to form CeCe8Hf4 cuboctahedra that share corners with four equivalent CeCe8Hf4 cuboctahedra, corners with eight equivalent HfCe12 cuboctahedra, edges with twenty-four CeCe8Hf4 cuboctahedra, faces with six equivalent HfCe12 cuboctahedra, and faces with twelve CeCe8Hf4 cuboctahedra. All Ce–Hf bond lengths are 3.32 Å. Hf is bonded to twelve Ce atoms to form HfCe12 cuboctahedra that share corners with four equivalent HfCe12 cuboctahedra, corners with eight equivalent CeCe8Hf4 cuboctahedra, edges with eight equivalent HfCe12 cuboctahedra, edges with sixteen equivalent CeCe8Hf4 cuboctahedra, faces with four equivalent HfCe12 cuboctahedra, and faces with fourteen CeCe8Hf4 cuboctahedra.
DOI: 10.17188/1736370
title: Materials Data on LaNd3(GaO3)4 by Materials Project

description: Nd3La(GaO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.76 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.73 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.72 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.77 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one La3+, and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded to one Nd3+, one La3+, and two equivalent Ga3+ atoms to form distorted corner-sharing OLaNdGa2 tetrahedra. In the third O2- site, O2- is bonded to two Nd3+ and two equivalent Ga3+ atoms to form distorted corner-sharing ONd2Ga2 tetrahedra. In the fourth O2- site, O2- is bonded to two Nd3+ and two equivalent Ga3+ atoms to form distorted corner-sharing ONd2Ga2 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Nd3+, one La3+, and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Nd3+, one La3+, and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Nd3+, one La3+, and two Ga3+ atoms.
DOI: 10.17188/1736371
title: Materials Data on NbRh2 by Materials Project

description: NbRh2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to nine Rh atoms. There are a spread of Nb–Rh bond distances ranging from 2.74–2.80 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded to six equivalent Nb atoms to form a mixture of distorted corner, edge, and face-sharing RhNb6 cuboctahedra. In the second Rh site, Rh is bonded to four equivalent Nb atoms to form a mixture of distorted corner and edge-sharing RhNb4 cuboctahedra. In the third Rh site, Rh is bonded in a distorted linear geometry to two equivalent Nb atoms.
DOI: 10.17188/1736372
title: Materials Data on LiFeP2O7 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: 10.17188/1736373
title: Materials Data on Eu2Ga2O5 by Materials Project

description: Eu2Ga2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Eu–O bond lengths are 2.55 Å. In the second Eu2+ site, Eu2+ is bonded to twelve O2- atoms to form EuO12 cuboctahedra that share corners with four equivalent EuO12 cuboctahedra, faces with four equivalent EuO12 cuboctahedra, and faces with eight equivalent GaO5 square pyramids. There are four shorter (2.78 Å) and eight longer (2.93 Å) Eu–O bond lengths. Ga3+ is bonded to five O2- atoms to form GaO5 square pyramids that share corners with five equivalent GaO5 square pyramids and faces with four equivalent EuO12 cuboctahedra. There is one shorter (1.90 Å) and four longer (1.99 Å) Ga–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Eu2+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Eu2+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1736374
title: Materials Data on Sc6InCo2 by Materials Project

description: Sc6Co2In crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to two Co and two In atoms. There are one shorter (2.59 Å) and one longer (2.87 Å) Sc–Co bond lengths. There are one shorter (2.92 Å) and one longer (3.13 Å) Sc–In bond lengths. In the second Sc site, Sc is bonded in a 4-coordinate geometry to three Co and one In atom. There are one shorter (2.54 Å) and two longer (2.75 Å) Sc–Co bond lengths. The Sc–In bond length is 3.16 Å. In the third Sc site, Sc is bonded in a 5-coordinate geometry to three Co and two In atoms. There are two shorter (2.78 Å) and one longer (2.98 Å) Sc–Co bond lengths. There are one shorter (3.03 Å) and one longer (3.35 Å) Sc–In bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Sc and one Co atom. The Co–Co bond length is 2.31 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Sc and one Co atom. The Co–Co bond length is 2.21 Å. There are two inequivalent In sites. In the first In site, In is bonded in a cuboctahedral geometry to twelve Sc atoms. In the second In site, In is bonded in a distorted body-centered cubic geometry to eight Sc atoms.
DOI: 10.25318/1410037901-fra
title: Emploi selon l'industrie, moyennes mobiles de trois mois, données non désaisonnalisées

description: Nombre d'employés selon le Système de classification des industries de l'Amérique du Nord (SCIAN) et la région métropolitaine de recensement, 5 derniers mois.
DOI: 10.17188/1736376
title: Materials Data on Sr2PrCu2(BiO4)2 by Materials Project

description: Bi2Sr2PrCu2O8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.70–2.78 Å. Pr3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pr–O bond lengths are 2.51 Å. Cu+1.50+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one BiO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.92 Å) and one longer (2.47 Å) Cu–O bond lengths. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra, a cornercorner with one CuO5 square pyramid, and edges with eight equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–O bond distances ranging from 2.12–2.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Pr3+, and two equivalent Cu+1.50+ atoms to form distorted OSr2Pr2Cu2 octahedra that share corners with ten OSrBi5 octahedra, edges with three equivalent OSr2Pr2Cu2 octahedra, and faces with four equivalent OSr2Pr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O2- site, O2- is bonded to one Sr2+ and five equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OSrBi5 octahedra. The corner-sharing octahedra tilt angles range from 2–45°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Cu+1.50+, and one Bi3+ atom.
DOI: 10.17188/1736377
title: Materials Data on Tb5CuPb3 by Materials Project

description: Tb5CuPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to two equivalent Cu and five equivalent Pb atoms to form a mixture of distorted corner, edge, and face-sharing TbCu2Pb5 pentagonal bipyramids. Both Tb–Cu bond lengths are 2.88 Å. There are a spread of Tb–Pb bond distances ranging from 3.17–3.57 Å. In the second Tb site, Tb is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Tb–Pb bond lengths are 3.30 Å. Cu is bonded to six equivalent Tb atoms to form face-sharing CuTb6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Tb atoms.
DOI: 10.17188/1736378
title: Materials Data on Eu3MoO7 by Materials Project

description: Eu3MoO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Eu+2.67+ sites. In the first Eu+2.67+ site, Eu+2.67+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with two equivalent MoO6 octahedra, corners with three equivalent EuO7 pentagonal bipyramids, edges with two equivalent MoO6 octahedra, and edges with two equivalent EuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Eu–O bond distances ranging from 2.28–2.74 Å. In the second Eu+2.67+ site, Eu+2.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.75 Å) Eu–O bond lengths. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent EuO7 pentagonal bipyramids, and edges with four equivalent EuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 27°. There is four shorter (1.93 Å) and two longer (1.98 Å) Mo–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Eu+2.67+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded to four Eu+2.67+ atoms to form a mixture of corner and edge-sharing OEu4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Eu+2.67+ and one Mo6+ atom.
DOI: 10.17188/1736379
title: Materials Data on Cs2NaTmCl6 by Materials Project

description: Cs2NaTmCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent TmCl6 octahedra. All Cs–Cl bond lengths are 3.84 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent TmCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.82 Å. Tm3+ is bonded to six equivalent Cl1- atoms to form TmCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–Cl bond lengths are 2.61 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Tm3+ atom.
DOI: 10.17188/1736380
title: Materials Data on K2AlHgF6 by Materials Project

description: K2HgAlF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent HgF6 octahedra, and faces with four equivalent AlF6 octahedra. All K–F bond lengths are 3.13 Å. Hg1+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent AlF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.56 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–F bond lengths are 1.84 Å. F1- is bonded in a distorted single-bond geometry to four equivalent K1+, one Hg1+, and one Al3+ atom.
DOI: 10.17188/1736381
title: Materials Data on YTlS2 by Materials Project

description: YTlS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to six equivalent S2- atoms to form YS6 octahedra that share corners with six equivalent TlS6 octahedra, edges with six equivalent YS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Y–S bond lengths are 2.77 Å. Tl1+ is bonded to six equivalent S2- atoms to form distorted TlS6 octahedra that share corners with six equivalent YS6 octahedra, edges with six equivalent YS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Tl–S bond lengths are 3.26 Å. S2- is bonded to three equivalent Y3+ and three equivalent Tl1+ atoms to form a mixture of distorted corner and edge-sharing SY3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1736382
title: Materials Data on Rb2Mg2(SO4)3 by Materials Project

description: Rb2Mg2(SO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.23 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to fifteen O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.50 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.11 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.11 Å) and three longer (2.12 Å) Mg–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 13–48°. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mg2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Mg2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Rb1+, one Mg2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Mg2+, and one S6+ atom.
DOI: 10.17188/1736383
title: Materials Data on NdAlCo4 by Materials Project

description: NdCo4Al crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to fifteen Co and three equivalent Al atoms. There are a spread of Nd–Co bond distances ranging from 2.98–3.22 Å. There are one shorter (2.98 Å) and two longer (2.99 Å) Nd–Al bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Nd, six Co, and three equivalent Al atoms to form distorted CoNd3Al3Co6 cuboctahedra that share corners with twelve CoNd4Al2Co6 cuboctahedra, edges with six equivalent CoNd3Al3Co6 cuboctahedra, and faces with twenty CoNd3Al3Co6 cuboctahedra. All Co–Co bond lengths are 2.40 Å. There are one shorter (2.98 Å) and two longer (2.99 Å) Co–Al bond lengths. In the second Co site, Co is bonded to four equivalent Nd, six Co, and two equivalent Al atoms to form distorted CoNd4Al2Co6 cuboctahedra that share corners with twenty CoNd3Al3Co6 cuboctahedra, edges with ten CoNd4Al2Co6 cuboctahedra, and faces with sixteen CoNd3Al3Co6 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.65 Å) Co–Co bond lengths. Both Co–Al bond lengths are 2.45 Å. In the third Co site, Co is bonded to four equivalent Nd, six Co, and two equivalent Al atoms to form distorted CoNd4Al2Co6 cuboctahedra that share corners with twenty CoNd3Al3Co6 cuboctahedra, edges with ten CoNd4Al2Co6 cuboctahedra, and faces with sixteen CoNd3Al3Co6 cuboctahedra. Both Co–Al bond lengths are 2.45 Å. Al is bonded in a 12-coordinate geometry to three equivalent Nd and nine Co atoms.
DOI: 10.17188/1736384
title: Materials Data on Ce3Si2 by Materials Project

description: Ce3Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a square co-planar geometry to four equivalent Si atoms. All Ce–Si bond lengths are 3.08 Å. In the second Ce site, Ce is bonded in a distorted hexagonal planar geometry to six equivalent Si atoms. There are two shorter (3.05 Å) and four longer (3.10 Å) Ce–Si bond lengths. Si is bonded in a 9-coordinate geometry to eight Ce and one Si atom. The Si–Si bond length is 2.46 Å.
DOI: 10.17188/1736385
title: Materials Data on Pm2MgCd by Materials Project

description: MgPm2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Pm atoms. All Mg–Pm bond lengths are 3.33 Å. Pm is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Cd atoms. All Pm–Cd bond lengths are 3.33 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Pm atoms.
DOI: 10.17188/1736386
title: Materials Data on Zr2CN by Materials Project

description: Zr2CN is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr+3.50+ is bonded to three equivalent C4- and three equivalent N3- atoms to form a mixture of edge and corner-sharing ZrC3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–C bond lengths are 2.33 Å. All Zr–N bond lengths are 2.35 Å. C4- is bonded to six equivalent Zr+3.50+ atoms to form CZr6 octahedra that share corners with six equivalent NZr6 octahedra, edges with six equivalent CZr6 octahedra, and edges with six equivalent NZr6 octahedra. The corner-sharing octahedral tilt angles are 1°. N3- is bonded to six equivalent Zr+3.50+ atoms to form NZr6 octahedra that share corners with six equivalent CZr6 octahedra, edges with six equivalent CZr6 octahedra, and edges with six equivalent NZr6 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1736388
title: Materials Data on BaAlB4H3O10 by Materials Project

description: BaAlB4H3O10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.23 Å. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with two equivalent BO4 tetrahedra and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.80–2.00 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent AlO5 trigonal bipyramids. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. There are three inequivalent H1+ sites. In the first 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 (1.70 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third 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. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one B3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two B3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Al3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two B3+ atoms.