cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1201778
title: Materials Data on Na14Cd2O9 by Materials Project

description: Na14Cd2O9 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one CdO4 tetrahedra, corners with fourteen NaO4 tetrahedra, an edgeedge with one CdO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.56 Å. In the second Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent CdO4 tetrahedra, corners with twelve NaO4 tetrahedra, an edgeedge with one CdO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.51 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three equivalent CdO4 tetrahedra, corners with ten NaO4 tetrahedra, and edges with six NaO4 tetrahedra. There are three shorter (2.38 Å) and one longer (2.41 Å) Na–O bond lengths. Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve NaO4 tetrahedra and edges with six NaO4 tetrahedra. There are one shorter (2.24 Å) and three longer (2.25 Å) Cd–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six Na1+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing ONa6Cd pentagonal bipyramids. In the second O2- site, O2- is bonded in a body-centered cubic geometry to eight Na1+ atoms. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six equivalent Na1+ and one Cd2+ atom.
DOI: 10.17188/1201779
title: Materials Data on CeAg by Materials Project

description: CeAg is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Ce–Ag bond lengths are 3.23 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Ce atoms.
DOI: 10.17188/1201780
title: Materials Data on Rb9O2 by Materials Project

description: Rb9O2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two Rb9O2 clusters. there are six inequivalent Rb sites. In the first Rb site, Rb is bonded in a single-bond geometry to one O atom. The Rb–O bond length is 2.73 Å. In the second Rb site, Rb is bonded in an L-shaped geometry to two O atoms. Both Rb–O bond lengths are 2.86 Å. In the third Rb site, Rb is bonded in a single-bond geometry to one O atom. The Rb–O bond length is 2.72 Å. In the fourth Rb site, Rb is bonded in a single-bond geometry to one O atom. The Rb–O bond length is 2.74 Å. In the fifth Rb site, Rb is bonded in an L-shaped geometry to two O atoms. There are one shorter (2.82 Å) and one longer (2.85 Å) Rb–O bond lengths. In the sixth Rb site, Rb is bonded in a single-bond geometry to one O atom. The Rb–O bond length is 2.73 Å. There are two inequivalent O sites. In the first O site, O is bonded to six Rb atoms to form face-sharing ORb6 octahedra. In the second O site, O is bonded to six Rb atoms to form face-sharing ORb6 octahedra.
DOI: 10.17188/1201781
title: Materials Data on Na2Pd3O4 by Materials Project

description: Na2Pd3O4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are four shorter (2.39 Å) and two longer (2.80 Å) Na–O bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.07 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.09 Å. O2- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three Pd2+ atoms.
DOI: 10.17188/1201782
title: Materials Data on Rb2In4O7 by Materials Project

description: Rb2In4O7 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (3.11 Å) and three longer (3.31 Å) Rb–O bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with six equivalent InO6 octahedra and a cornercorner with one InO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are one shorter (2.06 Å) and three longer (2.10 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent InO4 tetrahedra and edges with three equivalent InO6 octahedra. All In–O bond lengths are 2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three In3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to six equivalent Rb1+ and two equivalent In3+ atoms.
DOI: 10.17188/1201783
title: Materials Data on Na4B2O5 by Materials Project

description: Na4B2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.73 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted edge-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.66 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.45 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one B3+ atom.
DOI: 10.17188/1201784
title: Materials Data on K3(PtO2)2 by Materials Project

description: K3(PtO2)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six equivalent O atoms. There are a spread of K–O bond distances ranging from 2.86–2.91 Å. In the second K site, K is bonded in a 4-coordinate geometry to four equivalent O atoms. All K–O bond lengths are 2.69 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a distorted square co-planar geometry to four equivalent O atoms. All Pt–O bond lengths are 2.02 Å. In the second Pt site, Pt is bonded in a distorted square co-planar geometry to four equivalent O atoms. All Pt–O bond lengths are 2.04 Å. O is bonded to four K and two Pt atoms to form a mixture of distorted face, edge, and corner-sharing OK4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–70°.
DOI: 10.17188/1201785
title: Materials Data on Ba10Al3Ge7 by Materials Project

description: Ba10Al3Ge7 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to two equivalent Al and five Ge atoms. Both Ba–Al bond lengths are 3.58 Å. There are a spread of Ba–Ge bond distances ranging from 3.42–3.90 Å. In the second Ba site, Ba is bonded to six equivalent Ge atoms to form distorted edge-sharing BaGe6 octahedra. All Ba–Ge bond lengths are 3.61 Å. In the third Ba site, Ba is bonded in a 9-coordinate geometry to three equivalent Al and six equivalent Ge atoms. All Ba–Al bond lengths are 3.65 Å. All Ba–Ge bond lengths are 3.76 Å. Al is bonded in a distorted trigonal planar geometry to six Ba and three Ge atoms. There are two shorter (2.53 Å) and one longer (2.66 Å) Al–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to eight Ba and one Al atom. In the second Ge site, Ge is bonded in a distorted trigonal planar geometry to six equivalent Ba and three equivalent Al atoms.
DOI: 10.17188/1201786
title: Materials Data on CdAu by Materials Project

description: AuCd is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Au is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Au–Cd bond lengths are 2.95 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1201787
title: Materials Data on Cs3Bi2Br9 by Materials Project

description: Cs3Bi2Br9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six CsBr12 cuboctahedra, and faces with five equivalent BiBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 4.05–4.12 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with six equivalent BiBr6 octahedra. There are six shorter (4.11 Å) and six longer (4.16 Å) Cs–Br bond lengths. Bi3+ is bonded to six Br1- atoms to form BiBr6 octahedra that share corners with three equivalent BiBr6 octahedra and faces with eight CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.76 Å) and three longer (3.03 Å) Bi–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Bi3+ atom. In the second Br1- site, Br1- is bonded to four Cs1+ and two equivalent Bi3+ atoms to form a mixture of distorted corner and face-sharing BrCs4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1201788
title: Materials Data on CsFeCl4 by Materials Project

description: CsFeCl4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.67–4.07 Å. Fe3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Fe–Cl bond distances ranging from 2.20–2.22 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cs1+ and one Fe3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Fe3+ atom.
DOI: 10.17188/1201789
title: Materials Data on NaSb3F10 by Materials Project

description: NaSb3F10 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Na1+ is bonded in an octahedral geometry to six F1- atoms. There are three shorter (2.34 Å) and three longer (2.38 Å) Na–F bond lengths. Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.97–2.56 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Sb3+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Na1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb3+ atoms.
DOI: 10.17188/1201790
title: Materials Data on Te5(O2F11)2 by Materials Project

description: Te5(O2F11)2 crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of four Te5(O2F11)2 clusters. there are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form corner-sharing TeOF5 octahedra. The corner-sharing octahedral tilt angles are 43°. The Te–O bond length is 1.93 Å. There is one shorter (1.86 Å) and four longer (1.87 Å) Te–F bond length. In the second Te6+ site, Te6+ is bonded to four equivalent O2- and two equivalent F1- atoms to form corner-sharing TeO4F2 octahedra. The corner-sharing octahedral tilt angles are 43°. All Te–O bond lengths are 1.94 Å. Both Te–F bond lengths are 1.88 Å. O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.
DOI: 10.17188/1201791
title: Materials Data on Sc2GeO5 by Materials Project

description: Sc2GeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with two ScO6 octahedra, corners with two GeO4 tetrahedra, edges with four ScO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of Sc–O bond distances ranging from 2.06–2.19 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with two ScO6 octahedra, corners with four GeO4 tetrahedra, and edges with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of Sc–O bond distances ranging from 2.06–2.22 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two ScO6 octahedra, corners with four GeO4 tetrahedra, and edges with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 32–46°. There are a spread of Sc–O bond distances ranging from 2.05–2.18 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with eight ScO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There is two shorter (1.78 Å) and two longer (1.79 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six ScO6 octahedra and an edgeedge with one ScO6 octahedra. The corner-sharing octahedra tilt angles range from 21–65°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Ge4+ atom. In the second O2- site, O2- is bonded to four Sc3+ atoms to form distorted edge-sharing OSc4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Sc3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded to four Sc3+ atoms to form distorted edge-sharing OSc4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one Ge4+ atom.
DOI: 10.17188/1201792
title: Materials Data on Cd2As3I by Materials Project

description: Cd2As3I crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to three As1- and two equivalent I1- atoms to form distorted CdAs3I2 trigonal bipyramids that share corners with two equivalent AsCd2As2 tetrahedra, corners with four equivalent CdAs3I2 trigonal bipyramids, and corners with four AsCd2As2 trigonal pyramids. There are a spread of Cd–As bond distances ranging from 2.70–2.79 Å. There are one shorter (3.04 Å) and one longer (3.51 Å) Cd–I bond lengths. In the second Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to three As1- and two equivalent I1- atoms. There are two shorter (2.70 Å) and one longer (2.80 Å) Cd–As bond lengths. There are one shorter (3.05 Å) and one longer (3.51 Å) Cd–I bond lengths. There are three inequivalent As1- sites. In the first As1- site, As1- is bonded to two equivalent Cd2+ and two As1- atoms to form distorted AsCd2As2 trigonal pyramids that share corners with three equivalent AsCd2As2 tetrahedra, corners with three equivalent CdAs3I2 trigonal bipyramids, and corners with three AsCd2As2 trigonal pyramids. There are one shorter (2.46 Å) and one longer (2.48 Å) As–As bond lengths. In the second As1- site, As1- is bonded to two Cd2+ and two As1- atoms to form distorted AsCd2As2 tetrahedra that share corners with two equivalent CdAs3I2 trigonal bipyramids and corners with six AsCd2As2 trigonal pyramids. The As–As bond length is 2.48 Å. In the third As1- site, As1- is bonded to two equivalent Cd2+ and two As1- atoms to form distorted AsCd2As2 trigonal pyramids that share corners with three equivalent AsCd2As2 tetrahedra, a cornercorner with one CdAs3I2 trigonal bipyramid, and corners with three AsCd2As2 trigonal pyramids. I1- is bonded in a distorted rectangular see-saw-like geometry to four Cd2+ atoms.
DOI: 10.17188/1201793
title: Materials Data on As(S2F3)2 by Materials Project

description: AsF6(S)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixty-four hydrogen sulfide molecules and sixteen AsF6 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.79 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.
DOI: 10.17188/1201794
title: Materials Data on Na4P2O7 by Materials Project

description: Na4P2O7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.83 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.71 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.60 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.45 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of P–O bond distances ranging from 1.53–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–67°. There is three shorter (1.53 Å) and one longer (1.67 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom.
DOI: 10.17188/1201795
title: Materials Data on SrSe by Materials Project

description: SrSe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent Se2- atoms to form a mixture of corner and edge-sharing SrSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–Se bond lengths are 3.15 Å. Se2- is bonded to six equivalent Sr2+ atoms to form a mixture of corner and edge-sharing SeSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1201796
title: Materials Data on Zn3(AsO3)2 by Materials Project

description: Zn3(AsO3)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing ZnO4 tetrahedra. There is two shorter (1.97 Å) and two longer (2.01 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.02 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.80 Å) and two longer (1.81 Å) As–O bond length. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. All As–O bond lengths are 1.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one As3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one As3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one As3+ atom.