cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1681387
title: Materials Data on PaInRu2 by Materials Project

description: PaRu2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Pa–Ru bond lengths are 2.90 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Pa and four equivalent In atoms. All Ru–In bond lengths are 2.90 Å. In is bonded in a body-centered cubic geometry to eight equivalent Ru atoms.
DOI: 10.17188/1681388
title: Materials Data on KY(BH4)4 by Materials Project

description: KY(BH4)4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded to six H+0.50+ atoms to form distorted KH6 octahedra that share corners with six BH4 tetrahedra and edges with two equivalent KH6 octahedra. There are two shorter (2.74 Å) and four longer (2.90 Å) K–H bond lengths. Y3+ is bonded to twelve H+0.50+ atoms to form distorted YH12 cuboctahedra that share faces with four BH4 tetrahedra. There are a spread of Y–H bond distances ranging from 2.29–2.37 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a cornercorner with one KH6 octahedra and a faceface with one YH12 cuboctahedra. The corner-sharing octahedral tilt angles are 66°. There is one shorter (1.20 Å) and three longer (1.24 Å) B–H bond length. In the second B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share corners with two equivalent KH6 octahedra and a faceface with one YH12 cuboctahedra. The corner-sharing octahedral tilt angles are 72°. There is one shorter (1.21 Å) and three longer (1.24 Å) B–H bond length. There are six inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent K1+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Y3+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom.
DOI: 10.17188/1681389
title: Materials Data on TbSi2 by Materials Project

description: TbSi2 is hexagonal omega structure-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Tb is bonded to twelve equivalent Si atoms to form a mixture of edge and face-sharing TbSi12 cuboctahedra. There are eight shorter (3.08 Å) and four longer (3.14 Å) Tb–Si bond lengths. Si is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Si atoms. There are two shorter (2.35 Å) and one longer (2.40 Å) Si–Si bond lengths.
DOI: 10.17188/1681390
title: Materials Data on Co(SiSe2)2 by Materials Project

description: Co(SiSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Co2+ is bonded to six Se+0.50- atoms to form CoSe6 octahedra that share corners with twelve equivalent SiSe6 octahedra, edges with two equivalent CoSe6 octahedra, and faces with two equivalent SiSe6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are four shorter (2.45 Å) and two longer (2.46 Å) Co–Se bond lengths. Si is bonded to six Se+0.50- atoms to form SiSe6 octahedra that share corners with six equivalent CoSe6 octahedra, edges with six equivalent SiSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Si–Se bond distances ranging from 2.52–2.72 Å. There are two inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a rectangular see-saw-like geometry to one Co2+ and three equivalent Si atoms. In the second Se+0.50- site, Se+0.50- is bonded in a 5-coordinate geometry to two equivalent Co2+ and three equivalent Si atoms.
DOI: 10.17188/1681391
title: Materials Data on HC12N3F10 by Materials Project

description: C4N3HF2(CF)8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of thirty-two fluoromethane molecules and four C4N3HF2 clusters. In each C4N3HF2 cluster, there are four inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.40 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.41 Å. In the third C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one F1- atom. The C–F bond length is 1.35 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one F1- atom. The C–F bond length is 1.35 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one C+1.50+, one N3-, and one H1+ atom. The N–N bond length is 1.33 Å. The N–H bond length is 1.04 Å. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two N3- and two F1- atoms. The N–N bond length is 1.28 Å. There are one shorter (2.70 Å) and one longer (2.73 Å) N–F bond lengths. In the third N3- site, N3- is bonded in a 1-coordinate geometry to one C+1.50+ and one N3- atom. H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+1.50+ and one N3- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+1.50+ and one N3- atom.
DOI: 10.17188/1681392
title: Materials Data on BaLaAgTe3 by Materials Project

description: BaLaAgTe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.49–4.03 Å. La3+ is bonded to six Te2- atoms to form LaTe6 octahedra that share corners with two equivalent LaTe6 octahedra, edges with two equivalent LaTe6 octahedra, and edges with four equivalent AgTe4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (3.20 Å) and four longer (3.25 Å) La–Te bond lengths. Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with two equivalent AgTe4 tetrahedra and edges with four equivalent LaTe6 octahedra. There are two shorter (2.81 Å) and two longer (2.87 Å) Ag–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent La3+, and one Ag1+ atom. In the second Te2- site, Te2- is bonded to two equivalent Ba2+, two equivalent La3+, and two equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing TeBa2La2Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1681393
title: Materials Data on Ce3Sn5 by Materials Project

description: Ce3Sn5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.14–3.58 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.26–3.51 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to five Ce and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.24 Å. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Ce and four Sn atoms. There are two shorter (3.10 Å) and one longer (3.19 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 3-coordinate geometry to six Ce and two equivalent Sn atoms.
DOI: 10.17188/1681394
title: Materials Data on MgZr2Tc by Materials Project

description: MgZr2Tc crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgZr2Tc ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Zr atoms. Both Mg–Zr bond lengths are 3.20 Å. Zr is bonded in a distorted linear geometry to one Mg and one Tc atom. The Zr–Tc bond length is 2.24 Å. Tc is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1681395
title: Materials Data on SbAu3 by Materials Project

description: Au3Sb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Au1- is bonded to eight equivalent Au1- and four equivalent Sb3+ atoms to form distorted AuSb4Au8 cuboctahedra that share corners with twelve equivalent AuSb4Au8 cuboctahedra, edges with eight equivalent SbAu12 cuboctahedra, edges with sixteen equivalent AuSb4Au8 cuboctahedra, faces with four equivalent SbAu12 cuboctahedra, and faces with fourteen equivalent AuSb4Au8 cuboctahedra. All Au–Au bond lengths are 3.05 Å. All Au–Sb bond lengths are 3.05 Å. Sb3+ is bonded to twelve equivalent Au1- atoms to form SbAu12 cuboctahedra that share corners with twelve equivalent SbAu12 cuboctahedra, edges with twenty-four equivalent AuSb4Au8 cuboctahedra, faces with six equivalent SbAu12 cuboctahedra, and faces with twelve equivalent AuSb4Au8 cuboctahedra.
DOI: 10.17188/1681396
title: Materials Data on LuHfRh2 by Materials Project

description: LuHfRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Lu–Rh bond lengths are 2.87 Å. Hf is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Hf–Rh bond lengths are 2.87 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Hf atoms.
DOI: 10.17188/1681397
title: Materials Data on In2(Co7B2)3 by Materials Project

description: In2(Co7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Co sites. In the first Co site, Co is bonded in a cuboctahedral geometry to twelve equivalent Co atoms. All Co–Co bond lengths are 2.50 Å. In the second Co site, Co is bonded in a 4-coordinate geometry to one In and three equivalent B atoms. The Co–In bond length is 2.50 Å. All Co–B bond lengths are 2.06 Å. In the third Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two equivalent B atoms. Both Co–B bond lengths are 2.11 Å. In is bonded in a distorted tetrahedral geometry to four equivalent Co atoms. B is bonded in a 8-coordinate geometry to eight Co atoms.
DOI: 10.17188/1681398
title: Materials Data on Cd(Br3N2)2 by Materials Project

description: CdN(NBr2)3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of twelve dibromamine molecules and two CdN ribbons oriented in the (0, 0, 1) direction. In each CdN ribbon, Cd2+ is bonded in a linear geometry to two equivalent N1+ atoms. Both Cd–N bond lengths are 1.99 Å. N1+ is bonded in a linear geometry to two equivalent Cd2+ atoms.
DOI: 10.17188/1681399
title: Materials Data on Li2Cr2H4O9 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: 10.17188/1681400
title: Materials Data on Na2MnPO4F 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: 10.17188/1681401
title: Materials Data on Hf2TcPt by Materials Project

description: Hf2TcPt crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2TcPt ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Tc and one Pt atom. The Hf–Tc bond length is 2.28 Å. The Hf–Pt bond length is 2.56 Å. Tc is bonded in a linear geometry to two equivalent Hf atoms. Pt is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1681402
title: Materials Data on EuLuO3 by Materials Project

description: EuLuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent LuO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–O bond lengths are 2.13 Å. Eu3+ is bonded to twelve equivalent O2- atoms to form EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, and faces with eight equivalent LuO6 octahedra. All Eu–O bond lengths are 3.01 Å. O2- is bonded in a linear geometry to two equivalent Lu3+ and four equivalent Eu3+ atoms.
DOI: 10.17188/1681405
title: Materials Data on CeIrPt by Materials Project

description: CeIrPt is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to six equivalent Ir and six equivalent Pt atoms. There are four shorter (3.17 Å) and two longer (3.19 Å) Ce–Ir bond lengths. All Ce–Pt bond lengths are 3.20 Å. Ir is bonded to six equivalent Ce, two equivalent Ir, and four equivalent Pt atoms to form IrCe6Ir2Pt4 cuboctahedra that share corners with eight equivalent PtCe6Ir4Pt2 cuboctahedra, corners with ten equivalent IrCe6Ir2Pt4 cuboctahedra, edges with six equivalent IrCe6Ir2Pt4 cuboctahedra, faces with six equivalent IrCe6Ir2Pt4 cuboctahedra, and faces with twelve equivalent PtCe6Ir4Pt2 cuboctahedra. Both Ir–Ir bond lengths are 2.74 Å. All Ir–Pt bond lengths are 2.72 Å. Pt is bonded to six equivalent Ce, four equivalent Ir, and two equivalent Pt atoms to form PtCe6Ir4Pt2 cuboctahedra that share corners with eight equivalent IrCe6Ir2Pt4 cuboctahedra, corners with ten equivalent PtCe6Ir4Pt2 cuboctahedra, edges with six equivalent PtCe6Ir4Pt2 cuboctahedra, faces with six equivalent PtCe6Ir4Pt2 cuboctahedra, and faces with twelve equivalent IrCe6Ir2Pt4 cuboctahedra. Both Pt–Pt bond lengths are 2.69 Å.
DOI: 10.17188/1681406
title: Materials Data on HfCrCuS4 by Materials Project

description: HfCrCuS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Hf4+ is bonded to six S2- atoms to form HfS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent HfS6 octahedra, and edges with four equivalent CrS6 octahedra. There are four shorter (2.54 Å) and two longer (2.55 Å) Hf–S bond lengths. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent HfS6 octahedra. There are two shorter (2.43 Å) and four longer (2.45 Å) Cr–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent HfS6 octahedra and corners with six equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are two shorter (2.30 Å) and two longer (2.31 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Hf4+, one Cr3+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Hf4+, two equivalent Cr3+, and one Cu1+ atom.
DOI: 10.17188/1681407
title: Materials Data on RbCu4Se3 by Materials Project

description: RbCu4Se3 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All Rb–Se bond lengths are 3.58 Å. Cu+1.25+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.55 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a body-centered cubic geometry to eight equivalent Cu+1.25+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to four equivalent Rb1+ and four equivalent Cu+1.25+ atoms.
DOI: 10.17188/1681410
title: Materials Data on CrPO4 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: 10.17188/1681411
title: Materials Data on NiH12(NO6)2 by Materials Project

description: NiNH12O9NO3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules and two NiNH12O9 clusters. In each NiNH12O9 cluster, Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.04–2.13 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ and one H1+ atom.
DOI: 10.17188/1681413
title: Materials Data on Li2O 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: 10.17188/1681414
title: Materials Data on Pr(PPt)2 by Materials Project

description: Pr(PtP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight P3- atoms. There are four shorter (3.23 Å) and four longer (3.24 Å) Pr–P bond lengths. There are two inequivalent Pt+1.50+ sites. In the first Pt+1.50+ site, Pt+1.50+ is bonded in a 5-coordinate geometry to five P3- atoms. There are one shorter (2.40 Å) and four longer (2.42 Å) Pt–P bond lengths. In the second Pt+1.50+ site, Pt+1.50+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent P3- atoms. All Pt–P bond lengths are 2.54 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 10-coordinate geometry to four equivalent Pr3+, five Pt+1.50+, and one P3- atom. The P–P bond length is 2.69 Å. In the second P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Pt+1.50+ atoms.
DOI: 10.17188/1681415
title: Materials Data on FeS2O9 by Materials Project

description: (Fe(SO4)2)2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one water molecule and one Fe(SO4)2 sheet oriented in the (0, 0, 1) direction. In the Fe(SO4)2 sheet, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Fe–O bond lengths are 2.01 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There is one shorter (1.47 Å) and three longer (1.49 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom.
DOI: 10.17188/1681416
title: Materials Data on Y2ZnAs2O by Materials Project

description: Y2ZnAs2O crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Y2ZnAs2O ribbon oriented in the (0, 0, 1) direction. Y3+ is bonded in a distorted single-bond geometry to one As3- and one O2- atom. The Y–As bond length is 2.98 Å. The Y–O bond length is 2.02 Å. Zn2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Zn–As bond lengths are 2.34 Å. As3- is bonded in a linear geometry to one Y3+ and one Zn2+ atom. O2- is bonded in a linear geometry to two equivalent Y3+ atoms.