cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1711533
title: Materials Data on YErFe14B by Materials Project

description: ErYFe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Er–Fe bond distances ranging from 3.03–3.35 Å. The Er–B bond length is 2.87 Å. Y is bonded in a 10-coordinate geometry to sixteen Fe and two equivalent B atoms. There are a spread of Y–Fe bond distances ranging from 3.00–3.19 Å. Both Y–B bond lengths are 3.25 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted single-bond geometry to one Er, one Y, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.72 Å. The Fe–B bond length is 2.07 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Er, one Y, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.78 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, one Y, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.49 Å. In the fourth Fe site, Fe is bonded in a distorted q6 geometry to one Er, one Y, and ten Fe atoms. There are one shorter (2.44 Å) and three longer (2.54 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Y, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.07 Å. In the sixth Fe site, Fe is bonded to two equivalent Er, two equivalent Y, and eight Fe atoms to form corner-sharing FeY2Er2Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to one Er, two equivalent Y, and six Fe atoms.
DOI: 10.17188/1711534
title: Materials Data on Li5Fe3(OF5)2 by Materials Project

description: Li5Fe3(OF5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to seven F1- atoms. There are a spread of Li–F bond distances ranging from 1.79–2.74 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. The Li–O bond length is 1.98 Å. There are a spread of Li–F bond distances ranging from 1.76–2.31 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.75–2.21 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. The Li–O bond length is 1.89 Å. There are a spread of Li–F bond distances ranging from 1.89–2.13 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. The Li–O bond length is 1.71 Å. There are a spread of Li–F bond distances ranging from 1.94–2.23 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to two O2- and two F1- atoms. There is one shorter (1.67 Å) and one longer (1.75 Å) Fe–O bond length. There are one shorter (2.32 Å) and one longer (2.56 Å) Fe–F bond lengths. In the second Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 1.70–2.46 Å. In the third Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to three F1- atoms. There are two shorter (1.82 Å) and one longer (2.21 Å) Fe–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Fe3+, and one F1- atom. The O–F bond length is 2.08 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Fe3+ atom. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a distorted water-like geometry to two Li1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+, two Fe3+, and one O2- atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Fe3+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ and one Fe3+ atom. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ atoms.
DOI: 10.17188/1711535
title: Materials Data on Zn5CuN4 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: 10.17188/1711536
title: Materials Data on K2TmF5 by Materials Project

description: K2TmF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.66–2.89 Å. Tm3+ is bonded to seven F1- atoms to form distorted edge-sharing TmF7 pentagonal bipyramids. There are a spread of Tm–F bond distances ranging from 2.16–2.27 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Tm3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Tm3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Tm3+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Tm3+ atoms.
DOI: 10.17188/1711537
title: Materials Data on MgCrFeS4 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: 10.17188/1711538
title: Materials Data on BaPr3(NiO4)2 by Materials Project

description: BaPr3(NiO4)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.53–2.78 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.80 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.77 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.80 Å. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ni–O bond distances ranging from 1.97–2.30 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ni–O bond distances ranging from 1.90–2.34 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Pr3+ and one Ni+2.50+ atom. In the second O2- site, O2- is bonded to one Ba2+, four Pr3+, and one Ni+2.50+ atom to form distorted OBaPr4Ni octahedra that share corners with seventeen OBaPr3Ni2 octahedra, edges with four OBa2Pr3Ni octahedra, and faces with four equivalent OBaPr3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O2- site, O2- is bonded to two equivalent Ba2+, three Pr3+, and one Ni+2.50+ atom to form distorted OBa2Pr3Ni octahedra that share corners with seventeen OBaPr3Ni2 octahedra, edges with six OBaPr4Ni octahedra, and faces with four equivalent OBaPr3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+, three Pr3+, and one Ni+2.50+ atom to form distorted OBa2Pr3Ni octahedra that share corners with sixteen OBaPr3Ni2 octahedra, edges with six OBaPr4Ni octahedra, and faces with four equivalent OBaPr3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. In the fifth O2- site, O2- is bonded to one Ba2+, three Pr3+, and two Ni+2.50+ atoms to form distorted OBaPr3Ni2 octahedra that share corners with eleven OBaPr4Ni octahedra, edges with two equivalent OBaPr3Ni2 octahedra, and faces with seven OBaPr4Ni octahedra. The corner-sharing octahedra tilt angles range from 5–55°.
DOI: 10.17188/1711539
title: Materials Data on Th2N2O by Materials Project

description: Th2N2O crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th4+ is bonded in a 7-coordinate geometry to four equivalent N3- and three equivalent O2- atoms. There are three shorter (2.35 Å) and one longer (2.38 Å) Th–N bond lengths. All Th–O bond lengths are 2.74 Å. N3- is bonded to four equivalent Th4+ atoms to form NTh4 tetrahedra that share corners with six equivalent OTh6 octahedra, corners with six equivalent NTh4 tetrahedra, edges with three equivalent OTh6 octahedra, and edges with three equivalent NTh4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–56°. O2- is bonded to six equivalent Th4+ atoms to form OTh6 octahedra that share corners with twelve equivalent NTh4 tetrahedra, edges with six equivalent OTh6 octahedra, and edges with six equivalent NTh4 tetrahedra.
DOI: 10.17188/1711540
title: Materials Data on Cr2AgN3 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: 10.17188/1711542
title: Materials Data on ThTaN3 by Materials Project

description: ThTaN3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded in a 5-coordinate geometry to seven N3- atoms. There are a spread of Th–N bond distances ranging from 2.37–2.96 Å. Ta5+ is bonded to six N3- atoms to form corner-sharing TaN6 octahedra. The corner-sharing octahedra tilt angles range from 26–34°. All Ta–N bond lengths are 2.09 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three equivalent Th4+ and two equivalent Ta5+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Th4+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1711543
title: Materials Data on LaZnFeMoO6 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: 10.17188/1711544
title: Materials Data on K2NaTaI6 by Materials Project

description: K2NaTaI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent I1- atoms to form KI12 cuboctahedra that share corners with twelve equivalent KI12 cuboctahedra, faces with six equivalent KI12 cuboctahedra, faces with four equivalent NaI6 octahedra, and faces with four equivalent TaI6 octahedra. All K–I bond lengths are 4.21 Å. Na1+ is bonded to six equivalent I1- atoms to form NaI6 octahedra that share corners with six equivalent TaI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–I bond lengths are 3.12 Å. Ta3+ is bonded to six equivalent I1- atoms to form TaI6 octahedra that share corners with six equivalent NaI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–I bond lengths are 2.84 Å. I1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Ta3+ atom.
DOI: 10.17188/1711545
title: Materials Data on Sr(BrO3)2 by Materials Project

description: Sr(O3Br)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Br5+ atom. The O–Br bond length is 1.75 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Br5+ atoms. Both O–Br bond lengths are 2.00 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one Br5+ atom. The O–Br bond length is 1.67 Å. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Sr2+ and two equivalent Br5+ atoms. Both O–Br bond lengths are 2.11 Å. Br5+ is bonded in a rectangular see-saw-like geometry to four O2- atoms.
DOI: 10.17188/1711547
title: Materials Data on Na3Si34 by Materials Project

description: (Na)2NaSi34 is Matlockite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional and consists of six sodium molecules and one NaSi34 framework. In the NaSi34 framework, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.21–3.38 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.37 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. All Si–Si bond lengths are 2.37 Å. In the third Si site, Si is bonded in a distorted pentagonal planar geometry to one Na and four Si atoms. In the fourth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are two shorter (2.36 Å) and one longer (2.40 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and one longer (2.41 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. Both Si–Si bond lengths are 2.36 Å.
DOI: 10.17188/1711548
title: Materials Data on YScAu2 by Materials Project

description: YScAu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YScAu2 ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Au atoms. Both Y–Au bond lengths are 2.78 Å. Sc is bonded in a linear geometry to two equivalent Au atoms. Both Sc–Au bond lengths are 2.65 Å. Au is bonded in a linear geometry to one Y and one Sc atom.
DOI: 10.17188/1711549
title: Materials Data on NaAlH2 by Materials Project

description: NaAlH2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Na is bonded in a distorted rectangular see-saw-like geometry to four equivalent H atoms. There are two shorter (2.34 Å) and two longer (2.39 Å) Na–H bond lengths. Al is bonded in a square co-planar geometry to four equivalent H atoms. All Al–H bond lengths are 1.82 Å. H is bonded to two equivalent Na and two equivalent Al atoms to form a mixture of distorted edge and corner-sharing HNa2Al2 trigonal pyramids.
DOI: 10.17188/1711550
title: Materials Data on TiSeS by Materials Project

description: TiSeS is trigonal omega-derived structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one TiSeS sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form edge-sharing TiSe3S3 octahedra. There are one shorter (2.54 Å) and two longer (2.61 Å) Ti–Se bond lengths. There are two shorter (2.40 Å) and one longer (2.45 Å) Ti–S bond lengths. Se2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. S2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms.
DOI: 10.17188/1711551
title: Materials Data on TiCuGeAs by Materials Project

description: TiCuGeAs is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to four equivalent Ge and four equivalent As atoms. All Ti–Ge bond lengths are 2.76 Å. All Ti–As bond lengths are 2.71 Å. Cu is bonded in a 12-coordinate geometry to four equivalent As atoms. All Cu–As bond lengths are 2.52 Å. Ge is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.58 Å. As is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent Cu atoms.
DOI: 10.17188/1711552
title: Materials Data on LiP2WO8 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: 10.17188/1711553
title: Materials Data on Pr2ZnAs4 by Materials Project

description: Pr2ZnAs4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are four shorter (3.04 Å) and four longer (3.20 Å) Pr–As bond lengths. Zn2+ is bonded to four equivalent As2- atoms to form corner-sharing ZnAs4 tetrahedra. All Zn–As bond lengths are 2.53 Å. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded in a 6-coordinate geometry to four equivalent Pr3+ and two equivalent Zn2+ atoms. In the second As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent As2- atoms. All As–As bond lengths are 2.82 Å.
DOI: 10.17188/1711554
title: Materials Data on HoCuSi by Materials Project

description: HoCuSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ho3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted face, edge, and corner-sharing HoSi6 pentagonal pyramids. All Ho–Si bond lengths are 3.07 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Cu–Si bond lengths are 2.34 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Ho3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1711555
title: Materials Data on BeAlBO3F2 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: 10.17188/1711557
title: Materials Data on HgSb2F13 by Materials Project

description: HgSb2F13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hg is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Hg–F bond distances ranging from 2.40–2.50 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.96 Å. In the second Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.88–1.96 Å. There are thirteen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Hg and one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Hg atom. In the fifth F site, F is bonded in a bent 120 degrees geometry to one Hg and one Sb atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to one Hg and one Sb atom. In the seventh F site, F is bonded in a distorted bent 120 degrees geometry to one Hg and one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a bent 150 degrees geometry to one Hg and one Sb atom. In the tenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to one Hg and one Sb atom.
DOI: 10.17188/1711558
title: Materials Data on CsLiO by Materials Project

description: LiOCs crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted see-saw-like geometry to four equivalent O2- atoms. There are two shorter (3.05 Å) and two longer (3.14 Å) Cs–O bond lengths. Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.81 Å. O2- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent Li1+ atoms.
DOI: 10.17188/1711559
title: Materials Data on Zn2As2O9 by Materials Project

description: Zn2As2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form distorted ZnO6 octahedra that share corners with five AsO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.28 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with five AsO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.01–2.25 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 five ZnO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of As–O bond distances ranging from 1.68–1.79 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with five ZnO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of As–O bond distances ranging from 1.67–1.81 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the fourth O site, O is bonded in a single-bond geometry to one Zn atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the sixth O site, O is bonded in a single-bond geometry to one Zn atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two As atoms.