cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1690627
title: Materials Data on NdCr2O2 by Materials Project

description: NdCr2O2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Nd is bonded in a linear geometry to two equivalent O atoms. Both Nd–O bond lengths are 2.26 Å. Cr is bonded in a 1-coordinate geometry to three equivalent O atoms. There are one shorter (2.01 Å) and two longer (2.42 Å) Cr–O bond lengths. O is bonded in a distorted rectangular see-saw-like geometry to one Nd and three equivalent Cr atoms.
DOI: 10.17188/1690628
title: Materials Data on Ba3Ho2MoO9 by Materials Project

description: Ba3Ho2MoO9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent MoO6 octahedra, and faces with five equivalent HoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–3.24 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six equivalent HoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–3.25 Å. Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with three equivalent HoO6 octahedra, corners with three equivalent MoO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Ho–O bond distances ranging from 2.15–2.37 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent HoO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–14°. There is four shorter (1.96 Å) and two longer (1.97 Å) Mo–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ho3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ho3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Ho3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ho3+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ho3+, and one Mo6+ atom.
DOI: 10.17188/1690629
title: Materials Data on UCu4(SeO7)2 by Materials Project

description: UCu4(SeO7)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. U6+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (1.82 Å) and four longer (2.26 Å) U–O bond lengths. There are three inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.41 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.36 Å. In the third Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.81–2.46 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.72 Å) Se–O bond length. In the second Se6+ site, Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.72 Å) Se–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three Cu+2.50+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.50+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.50+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Cu+2.50+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Cu+2.50+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to three Cu+2.50+ atoms.
DOI: 10.17188/1690631
title: Materials Data on Ho2ZnRh by Materials Project

description: Ho2RhZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to four equivalent Rh and four equivalent Zn atoms. All Ho–Rh bond lengths are 3.01 Å. All Ho–Zn bond lengths are 3.01 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1690632
title: Materials Data on Ba2ZnPb by Materials Project

description: Ba2ZnPb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ba2ZnPb ribbons oriented in the (1, 0, 0) direction. Ba is bonded in a linear geometry to one Zn and one Pb atom. The Ba–Zn bond length is 3.16 Å. The Ba–Pb bond length is 3.11 Å. Zn is bonded in a linear geometry to two equivalent Ba atoms. Pb is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1690633
title: Materials Data on Cu2NiSn3S8 by Materials Project

description: NiCu2Sn3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent SnS6 octahedra. All Ni–S bond lengths are 2.45 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent NiS6 octahedra and corners with nine equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are three shorter (2.33 Å) and one longer (2.34 Å) Cu–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four equivalent SnS6 octahedra. There are four shorter (2.58 Å) and two longer (2.61 Å) Sn–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 one Ni2+, one Cu1+, and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three equivalent Sn4+ atoms.
DOI: 10.17188/1690634
title: Materials Data on Mg2Si3 by Materials Project

description: Mg2Si3 is delta Molybdenum Boride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.21 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to nine Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.21 Å. In the third Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.16 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 10-coordinate geometry to ten Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.21 Å. There are six inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.54 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 11-coordinate geometry to seven Mg2+ and four Si+1.33- atoms. There are one shorter (2.57 Å) and one longer (2.61 Å) Si–Si bond lengths. In the third Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to five Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.56 Å. In the fourth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five equivalent Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.68 Å. In the fifth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+1.33- atoms. In the sixth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+1.33- atoms.
DOI: 10.17188/1690637
title: Materials Data on Ho2Co17 by Materials Project

description: Ho2Co17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ho is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Ho–Co bond distances ranging from 2.96–3.21 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Ho and ten Co atoms to form a mixture of face, edge, and corner-sharing CoHo2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.53 Å. In the second Co site, Co is bonded to two equivalent Ho and ten Co atoms to form a mixture of distorted face, edge, and corner-sharing CoHo2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.67 Å. In the third Co site, Co is bonded to three equivalent Ho and nine Co atoms to form a mixture of face, edge, and corner-sharing CoHo3Co9 cuboctahedra. There are two shorter (2.43 Å) and one longer (2.58 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 2-coordinate geometry to one Ho and thirteen Co atoms. The Co–Co bond length is 2.36 Å.
DOI: 10.17188/1690638
title: Materials Data on MgScS3 by Materials Project

description: MgScS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six S+1.67- atoms to form MgS6 octahedra that share corners with eight equivalent ScS4 tetrahedra and edges with three equivalent MgS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.59–2.65 Å. Sc3+ is bonded to four S+1.67- atoms to form ScS4 tetrahedra that share corners with eight equivalent MgS6 octahedra and an edgeedge with one ScS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–74°. There are two shorter (2.43 Å) and two longer (2.49 Å) Sc–S bond lengths. There are two inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Sc3+ atom. In the second S+1.67- site, S+1.67- is bonded to two equivalent Mg2+ and two equivalent Sc3+ atoms to form distorted edge-sharing SMg2Sc2 tetrahedra.
DOI: 10.17188/1690639
title: Materials Data on GaS2NO8 by Materials Project

description: (Ga(SO4)2)2N2 crystallizes in the trigonal P321 space group. The structure is two-dimensional and consists of one ammonia molecule and one Ga(SO4)2 sheet oriented in the (0, 0, 1) direction. In the Ga(SO4)2 sheet, Ga3+ is bonded to six equivalent O2- atoms to form distorted GaO6 pentagonal pyramids that share corners with six equivalent SO4 tetrahedra. All Ga–O bond lengths are 1.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent GaO6 pentagonal pyramids. There is one shorter (1.45 Å) and three longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one S6+ atom.
DOI: 10.17188/1690640
title: Materials Data on DySiOs2C by Materials Project

description: DyOs2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent C4- atoms. All Dy–C bond lengths are 2.68 Å. Os+1.50- is bonded in a 4-coordinate geometry to three equivalent Si4+ and one C4- atom. There are two shorter (2.48 Å) and one longer (2.49 Å) Os–Si bond lengths. The Os–C bond length is 1.88 Å. Si4+ is bonded in a 6-coordinate geometry to six equivalent Os+1.50- atoms. C4- is bonded to four equivalent Dy3+ and two equivalent Os+1.50- atoms to form a mixture of edge and corner-sharing CDy4Os2 octahedra. The corner-sharing octahedral tilt angles are 22°.
DOI: 10.17188/1690641
title: Materials Data on Er(CrGe)6 by Materials Project

description: Er(CrGe)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Er is bonded to eight Ge atoms to form distorted edge-sharing ErGe8 hexagonal bipyramids. There are two shorter (2.87 Å) and six longer (2.95 Å) Er–Ge bond lengths. Cr is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.54–2.67 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Er and six equivalent Cr atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Cr atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Er, six equivalent Cr, and one Ge atom. The Ge–Ge bond length is 2.57 Å.
DOI: 10.17188/1690642
title: Materials Data on Mg2P2O7 by Materials Project

description: Mg2P2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.06–2.17 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with five PO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.98–2.12 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 MgO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MgO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 35–51°. There is three shorter (1.54 Å) and one longer (1.60 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one P5+ atom.
DOI: 10.17188/1690643
title: Materials Data on Cs2CuSbI6 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: 10.17188/1690644
title: Materials Data on LiTaPt2 by Materials Project

description: LiTaPt2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiTaPt2 ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Li–Pt bond lengths are 2.62 Å. Ta3+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Ta–Pt bond lengths are 2.32 Å. Pt2- is bonded in a linear geometry to one Li1+ and one Ta3+ atom.
DOI: 10.17188/1690645
title: Materials Data on HfMg by Materials Project

description: Mg(Hf) is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to four equivalent Hf atoms to form corner-sharing MgHf4 tetrahedra. All Mg–Hf bond lengths are 2.84 Å. Hf is bonded to four equivalent Mg atoms to form corner-sharing HfMg4 tetrahedra.
DOI: 10.17188/1690646
title: Materials Data on Na2AlAgCl6 by Materials Project

description: Na2AgAlCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent Cl1- atoms to form NaCl12 cuboctahedra that share corners with twelve equivalent NaCl12 cuboctahedra, faces with six equivalent NaCl12 cuboctahedra, faces with four equivalent AgCl6 octahedra, and faces with four equivalent AlCl6 octahedra. All Na–Cl bond lengths are 3.56 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent AlCl6 octahedra and faces with eight equivalent NaCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.69 Å. Al3+ is bonded to six equivalent Cl1- atoms to form AlCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent NaCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Cl bond lengths are 2.34 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Na1+, one Ag1+, and one Al3+ atom.
DOI: 10.17188/1690647
title: Materials Data on La(IO3)3 by Materials Project

description: La(IO3)3 crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one La(IO3)3 sheet oriented in the (0, 0, 1) direction. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.53–3.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, one O2-, and two I5+ atoms. The O–O bond length is 1.37 Å. There are one shorter (2.54 Å) and one longer (2.77 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent I5+ atoms. Both O–I bond lengths are 2.21 Å. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one La3+ and two equivalent I5+ atoms. Both O–I bond lengths are 2.15 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.87 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 5-coordinate geometry to five O2- atoms. In the second I5+ site, I5+ is bonded in a distorted water-like geometry to six O2- atoms.
DOI: 10.17188/1690648
title: Materials Data on Ba2SbN3 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: 10.17188/1690649
title: Materials Data on PaTi by Materials Project

description: PaTi is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pa is bonded to six equivalent Pa and six equivalent Ti atoms to form PaPa6Ti6 cuboctahedra that share corners with eighteen equivalent PaPa6Ti6 cuboctahedra, edges with six equivalent PaPa6Ti6 cuboctahedra, edges with twelve equivalent TiPa6Ti6 cuboctahedra, faces with eight equivalent PaPa6Ti6 cuboctahedra, and faces with twelve equivalent TiPa6Ti6 cuboctahedra. All Pa–Pa bond lengths are 3.07 Å. All Pa–Ti bond lengths are 3.12 Å. Ti is bonded to six equivalent Pa and six equivalent Ti atoms to form TiPa6Ti6 cuboctahedra that share corners with eighteen equivalent TiPa6Ti6 cuboctahedra, edges with six equivalent TiPa6Ti6 cuboctahedra, edges with twelve equivalent PaPa6Ti6 cuboctahedra, faces with eight equivalent TiPa6Ti6 cuboctahedra, and faces with twelve equivalent PaPa6Ti6 cuboctahedra. All Ti–Ti bond lengths are 3.07 Å.
DOI: 10.17188/1690651
title: Materials Data on TeMo5O16 by Materials Project

description: TeMo5O16 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are five inequivalent Mo+5.60+ sites. In the first Mo+5.60+ site, Mo+5.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.40 Å. In the second Mo+5.60+ site, Mo+5.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.40 Å. In the third Mo+5.60+ site, Mo+5.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.40 Å. In the fourth Mo+5.60+ site, Mo+5.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.40 Å. In the fifth Mo+5.60+ site, Mo+5.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.40 Å. Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.77 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.60+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.60+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo+5.60+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo+5.60+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.60+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.60+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo+5.60+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo+5.60+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo+5.60+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo+5.60+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo+5.60+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo+5.60+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo+5.60+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo+5.60+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo+5.60+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent Te4+ atoms.