cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1732745
title: Materials Data on AlSe2NO8 by Materials Project

description: (Al(SeO4)2)2N2 crystallizes in the trigonal P321 space group. The structure is two-dimensional and consists of one ammonia molecule and one Al(SeO4)2 sheet oriented in the (0, 0, 1) direction. In the Al(SeO4)2 sheet, Al3+ is bonded to six equivalent O2- atoms to form distorted AlO6 pentagonal pyramids that share corners with six equivalent SeO4 tetrahedra. All Al–O bond lengths are 1.92 Å. Se4+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent AlO6 pentagonal pyramids. There is one shorter (1.63 Å) and three longer (1.68 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se4+ atom.
DOI: 10.17188/1732746
title: Materials Data on CsBa3 by Materials Project

description: CsBa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded in a body-centered cubic geometry to fourteen Ba atoms. There are eight shorter (4.52 Å) and six longer (5.22 Å) Cs–Ba bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a body-centered cubic geometry to four equivalent Cs and four equivalent Ba atoms. All Ba–Ba bond lengths are 4.52 Å. In the second Ba site, Ba is bonded in a distorted body-centered cubic geometry to six equivalent Cs and eight equivalent Ba atoms.
DOI: 10.17188/1732747
title: Materials Data on LaTa2CuClO7 by Materials Project

description: LaTa2CuO7Cl crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing LaO12 cuboctahedra. There are eight shorter (2.66 Å) and four longer (2.76 Å) La–O bond lengths. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.81–2.23 Å. Cu2+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Cu–O bond lengths are 1.85 Å. All Cu–Cl bond lengths are 2.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Ta5+ and one Cu2+ atom. In the third O2- site, O2- is bonded to four equivalent La3+ and two equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing OLa4Ta2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a square co-planar geometry to four equivalent Cu2+ atoms.
DOI: 10.17188/1732748
title: Materials Data on ZnHg3Se3Br2 by Materials Project

description: Hg3ZnSe3Br2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a square co-planar geometry to two equivalent Se2- and two equivalent Br1- atoms. Both Hg–Se bond lengths are 2.58 Å. Both Hg–Br bond lengths are 3.24 Å. In the second Hg2+ site, Hg2+ is bonded in a square co-planar geometry to two equivalent Se2- and two equivalent Br1- atoms. Both Hg–Se bond lengths are 2.54 Å. Both Hg–Br bond lengths are 3.34 Å. In the third Hg2+ site, Hg2+ is bonded in a distorted square co-planar geometry to four Br1- atoms. There are two shorter (2.48 Å) and two longer (3.25 Å) Hg–Br bond lengths. In the fourth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent Se2- and two equivalent Br1- atoms. Both Hg–Se bond lengths are 2.52 Å. Both Hg–Br bond lengths are 3.55 Å. In the fifth Hg2+ site, Hg2+ is bonded to two equivalent Se2- and four Br1- atoms to form distorted HgSe2Br4 octahedra that share corners with two equivalent ZnSe4 tetrahedra. Both Hg–Se bond lengths are 3.30 Å. There are two shorter (2.59 Å) and two longer (3.07 Å) Hg–Br bond lengths. In the sixth Hg2+ site, Hg2+ is bonded in a distorted square co-planar geometry to two equivalent Se2- and two equivalent Br1- atoms. Both Hg–Se bond lengths are 2.54 Å. Both Hg–Br bond lengths are 3.38 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share a cornercorner with one HgSe2Br4 octahedra and an edgeedge with one ZnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Zn–Se bond distances ranging from 2.46–2.63 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two equivalent Zn2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Hg2+ and one Zn2+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two Hg2+ and one Zn2+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four Hg2+ atoms.
DOI: 10.17188/1732749
title: Materials Data on CrN2 by Materials Project

description: CrN2 is Low Tridymite-like structured and crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are four inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. All Cr–N bond lengths are 1.73 Å. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is one shorter (1.72 Å) and three longer (1.73 Å) Cr–N bond length. In the third Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.73 Å) and two longer (1.74 Å) Cr–N bond length. In the fourth Cr6+ site, Cr6+ is bonded to four equivalent N3- atoms to form corner-sharing CrN4 tetrahedra. All Cr–N bond lengths are 1.73 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the sixth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the seventh N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms.
DOI: 10.17188/1732750
title: Materials Data on AlO3 by Materials Project

description: AlO3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one AlO3 sheet oriented in the (0, 1, 1) direction. there are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form distorted edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.90 Å. In the second Al site, Al is bonded to six O atoms to form distorted edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.90 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Al atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the third O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Al atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Al atoms.
DOI: 10.17188/1732751
title: Materials Data on Mn3NbF6 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: 10.17188/1732752
title: Materials Data on SN by Materials Project

description: NS crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NS clusters. N1+ is bonded in a distorted single-bond geometry to one S1- atom. The N–S bond length is 1.49 Å. S1- is bonded in a distorted single-bond geometry to one N1+ atom.
DOI: 10.17188/1732753
title: Materials Data on Si by Materials Project

description: Si is Clathrate-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are eight inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.34–2.41 Å. In the second Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.32–2.37 Å. In the third Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.31 Å. In the fourth Si site, Si is bonded to four Si atoms to form a mixture of corner and edge-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.41–2.46 Å. In the fifth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.31 Å. In the sixth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.33 Å. In the seventh Si site, Si is bonded to four Si atoms to form a mixture of distorted corner and edge-sharing SiSi4 tetrahedra. There are one shorter (2.41 Å) and two longer (2.46 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra.
DOI: 10.6073/pasta/f6ac7355091369a3740ba394a7eaf051
title: Jornada Basin LTER Cross-scale Interactions Study (CSIS) Block 14 meteorological station: 1-hour summary data: 2017 - ongoing

description: This data package contains hourly air temperature, relative humidity, wind speed, wind direction, and precipitation summary data from Jornada Basin LTER Cross Scale Interactions Study (CSIS) Block-14 met station. Air temperature, relative humidity, wind speed, wind direction, and precipitation are measured and calculated at an automated meteorological station connected to a 900 MHz spread spectrum wireless network. Wind speed is measured at 37cm, 75 cm, 150 cm, and 300 cm, wind direction at approximately 3m, and air temperature and relative humidity at approximate 2.5m. Measurements are aggregated at intervals of 5, 30, 60 minutes and daily, with precipitation additionally provided with 1 second aggregation during precipitation events. Precipitation is not measured at Block 1 and Block 12 because of proximity to Block 2 and Block 13, respectively . This is an ONGOING dataset.
DOI: 10.17188/1732754
title: Materials Data on CsCrC6 by Materials Project

description: CsCrC6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to twenty-four C+0.67- atoms. All Cs–C bond lengths are 3.71 Å. Cr3+ is bonded in an octahedral geometry to six C+0.67- atoms. There is five shorter (1.95 Å) and one longer (1.96 Å) Cr–C bond length. There are four inequivalent C+0.67- sites. In the first C+0.67- site, C+0.67- is bonded in a distorted linear geometry to four equivalent Cs1+, one Cr3+, and one C+0.67- atom. The C–C bond length is 1.27 Å. In the second C+0.67- site, C+0.67- is bonded in a distorted linear geometry to four equivalent Cs1+, one Cr3+, and one C+0.67- atom. In the third C+0.67- site, C+0.67- is bonded in a distorted linear geometry to four equivalent Cs1+, one Cr3+, and one C+0.67- atom. The C–C bond length is 1.27 Å. In the fourth C+0.67- site, C+0.67- is bonded in a distorted linear geometry to four equivalent Cs1+, one Cr3+, and one C+0.67- atom.
DOI: 10.17188/1732755
title: Materials Data on NaPbAu2 by Materials Project

description: NaAu2Pb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaAu2Pb ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Au atoms. Both Na–Au bond lengths are 2.84 Å. Au is bonded in a linear geometry to one Na and one Pb atom. The Au–Pb bond length is 2.76 Å. Pb is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1732756
title: Materials Data on MgSb2 by Materials Project

description: MgSb2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Sb1- atoms. There are a spread of Mg–Sb bond distances ranging from 3.17–3.30 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Sb1- atoms. There are a spread of Mg–Sb bond distances ranging from 3.27–3.44 Å. There are four inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 12-coordinate geometry to two equivalent Mg2+ and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 3.18 Å. In the second Sb1- site, Sb1- is bonded in a 12-coordinate geometry to four equivalent Mg2+ and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 3.33 Å. In the third Sb1- site, Sb1- is bonded to six Mg2+ and six Sb1- atoms to form a mixture of distorted face and corner-sharing SbMg6Sb6 cuboctahedra. Both Sb–Sb bond lengths are 3.30 Å. In the fourth Sb1- site, Sb1- is bonded in a 12-coordinate geometry to four Mg2+ atoms.
DOI: 10.17188/1732757
title: Materials Data on LiCrPO4 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: 10.17188/1732758
title: Materials Data on Zn2Fe3As3O26 by Materials Project

description: (Fe3Zn2As3O17)2(O2)9 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of six oxygen molecules, two trioxidane molecules, and one Fe3Zn2As3O17 framework. In the Fe3Zn2As3O17 framework, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three AsO4 tetrahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.90–2.01 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three AsO4 tetrahedra, edges with two FeO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.21 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent AsO4 tetrahedra and edges with three FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.10 Å. In the second Zn site, Zn is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Zn–O bond distances ranging from 1.88–2.08 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There is three shorter (1.72 Å) and one longer (1.75 Å) As–O bond length. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of As–O bond distances ranging from 1.71–1.77 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Zn atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Zn, and one As atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Fe and one Zn atom. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two Fe and one Zn atom.
DOI: 10.17188/1732759
title: Materials Data on HgH4C4(NCl2)2 by Materials Project

description: HgC4H2(NCl)2(HCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules and four HgC4H2(NCl)2 clusters. In each HgC4H2(NCl)2 cluster, Hg2+ is bonded in a distorted bent 120 degrees geometry to two Cl1- atoms. There are one shorter (2.52 Å) and one longer (2.54 Å) Hg–Cl bond lengths. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.31 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.36 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.32 Å. In the fourth C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.36 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two C1+ and one H1+ atom. The N–H bond length is 1.07 Å. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two C1+ and one H1+ atom. The N–H bond length is 1.08 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.04 Å. In the second H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to one N3- and one Cl1- atom. The H–Cl bond length is 1.97 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Hg2+ and one H1+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Hg2+ and one H1+ atom.
DOI: 10.17188/1732760
title: Materials Data on Ce4Bi8Pd3 by Materials Project

description: Ce4Pd3Bi8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 11-coordinate geometry to two equivalent Pd and nine Bi atoms. Both Ce–Pd bond lengths are 3.17 Å. There are a spread of Ce–Bi bond distances ranging from 3.36–3.68 Å. In the second Ce site, Ce is bonded to four equivalent Pd and eight Bi atoms to form a mixture of edge, face, and corner-sharing CeBi8Pd4 cuboctahedra. All Ce–Pd bond lengths are 3.23 Å. There are four shorter (3.35 Å) and four longer (3.48 Å) Ce–Bi bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted body-centered cubic geometry to four equivalent Ce and four equivalent Bi atoms. All Pd–Bi bond lengths are 2.88 Å. In the second Pd site, Pd is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Bi atoms. All Pd–Bi bond lengths are 2.80 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to five equivalent Ce and two equivalent Pd atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Pd atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to four Ce and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.31 Å. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four Ce and four equivalent Bi atoms.
DOI: 10.17188/1732761
title: Materials Data on K2Mo2O15 by Materials Project

description: K2Mo2O15 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one K2Mo2O15 sheet oriented in the (0, 1, 0) direction. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.75–3.12 Å. In the second K site, K is bonded in a 4-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.65–3.23 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.01 Å. In the second Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.01 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one K and one Mo atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K and one O atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to one K, one Mo, and one O atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one K and one O atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one Mo and one O atom. The O–O bond length is 1.47 Å. In the ninth O site, O is bonded in a 3-coordinate geometry to one K, one Mo, and one O atom. In the tenth O site, O is bonded in a water-like geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the eleventh O site, O is bonded in a single-bond geometry to one O atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one K and one Mo atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one K and two Mo atoms. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom.
DOI: 10.17188/1732762
title: Materials Data on AlO3 by Materials Project

description: AlO3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two AlO3 sheets oriented in the (0, 0, 1) direction. Al is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.83–2.05 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one O atom. The O–O bond length is 1.39 Å. In the second O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the third O site, O is bonded in a water-like geometry to two equivalent Al atoms.