cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1707672
title: Materials Data on NaNbO3 by Materials Project

description: NaNbO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with nine equivalent NbO6 octahedra, edges with three equivalent NaO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–63°. There are three shorter (2.40 Å) and three longer (2.50 Å) Na–O bond lengths. Nb5+ is bonded to six equivalent O2- atoms to form distorted NbO6 octahedra that share corners with nine equivalent NaO6 octahedra, edges with three equivalent NbO6 octahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–63°. There are three shorter (1.92 Å) and three longer (2.17 Å) Nb–O bond lengths. O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1707673
title: Materials Data on CaAgGe by Materials Project

description: CaAgGe crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to six equivalent Ag and six equivalent Ge atoms. There are a spread of Ca–Ag bond distances ranging from 3.19–3.35 Å. There are a spread of Ca–Ge bond distances ranging from 3.15–3.43 Å. Ag is bonded in a 10-coordinate geometry to six equivalent Ca, one Ag, and three equivalent Ge atoms. The Ag–Ag bond length is 2.88 Å. There are two shorter (2.66 Å) and one longer (2.91 Å) Ag–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to six equivalent Ca, three equivalent Ag, and one Ge atom. The Ge–Ge bond length is 2.56 Å.
DOI: 10.17188/1707674
title: Materials Data on YFe10Mo2N by Materials Project

description: YMo2Fe10N crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y is bonded in a distorted linear geometry to two equivalent Mo, ten Fe, and two equivalent N atoms. Both Y–Mo bond lengths are 2.99 Å. There are two shorter (3.08 Å) and eight longer (3.20 Å) Y–Fe bond lengths. Both Y–N bond lengths are 2.36 Å. Mo is bonded in a 10-coordinate geometry to one Y, one Mo, and twelve Fe atoms. The Mo–Mo bond length is 2.44 Å. There are a spread of Mo–Fe bond distances ranging from 2.58–2.89 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to two equivalent Mo, six Fe, and one N atom. There are four shorter (2.43 Å) and two longer (2.67 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.82 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Mo, six Fe, and one N atom. There are four shorter (2.43 Å) and two longer (2.62 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.85 Å. In the third Fe site, Fe is bonded to two equivalent Y, two equivalent Mo, and eight Fe atoms to form distorted FeY2Fe8Mo2 cuboctahedra that share corners with ten equivalent FeY2Fe8Mo2 cuboctahedra, corners with two equivalent NY2Fe4 octahedra, edges with four equivalent FeY2Fe8Mo2 cuboctahedra, faces with six equivalent FeY2Fe8Mo2 cuboctahedra, and faces with two equivalent NY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 68°. There are two shorter (2.36 Å) and two longer (2.60 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 1-coordinate geometry to one Y, four equivalent Mo, and nine Fe atoms. The Fe–Fe bond length is 2.29 Å. N is bonded to two equivalent Y and four Fe atoms to form NY2Fe4 octahedra that share corners with eight equivalent FeY2Fe8Mo2 cuboctahedra, corners with two equivalent NY2Fe4 octahedra, and faces with eight equivalent FeY2Fe8Mo2 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1707675
title: Materials Data on Fe2O3 by Materials Project

description: Fe2O3 is Corundum-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Fe–O bond distances ranging from 1.99–2.15 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–70°. There are a spread of Fe–O bond distances ranging from 2.03–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the second O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the third O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids.
DOI: 10.17188/1707676
title: Materials Data on ThCr2O10 by Materials Project

description: ThCr2O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.32–2.62 Å. In the second Th site, Th is bonded in a 8-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.27–2.86 Å. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.65–1.69 Å. In the second Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.63–1.69 Å. In the third Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.64–1.68 Å. In the fourth Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.60–1.70 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cr atom. In the second O site, O is bonded in a single-bond geometry to one Th atom. In the third O site, O is bonded in a distorted single-bond geometry to one Th and one Cr atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Th and one Cr atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Th and one O atom. The O–O bond length is 2.04 Å. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one O atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Cr atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Th and one Cr atom. In the ninth O site, O is bonded in a single-bond geometry to one Cr atom. In the tenth O site, O is bonded in a linear geometry to one Th and one Cr atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Cr atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Cr atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Cr atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one Cr atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Cr atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one Cr atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Th atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Th and one Cr atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Cr atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to one Th and one Cr atom.
DOI: 10.17188/1707677
title: Materials Data on La3SiN3O2 by Materials Project

description: La3SiN3O2 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are two shorter (2.42 Å) and four longer (2.76 Å) La–N bond lengths. Both La–O bond lengths are 2.61 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to four equivalent N3- and four O2- atoms. All La–N bond lengths are 2.71 Å. There are two shorter (2.48 Å) and two longer (2.52 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to four N3- and four O2- atoms. There are two shorter (2.43 Å) and two longer (2.77 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.48–2.79 Å. In the fourth La3+ site, La3+ is bonded in a 10-coordinate geometry to six N3- and four O2- atoms. There are a spread of La–N bond distances ranging from 2.79–2.89 Å. There are two shorter (2.80 Å) and two longer (2.90 Å) La–O bond lengths. Si4+ is bonded in a tetrahedral geometry to three N3- and one O2- atom. All Si–N bond lengths are 1.74 Å. The Si–O bond length is 1.75 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to five La3+ and one Si4+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five La3+ and one Si4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five La3+ and one Si4+ atom. In the second O2- site, O2- is bonded to six La3+ atoms to form corner-sharing OLa6 octahedra. The corner-sharing octahedra tilt angles range from 3–37°.
DOI: 10.17188/1707678
title: Materials Data on Ti8Co3NiSn4 by Materials Project

description: Ti8Co3NiSn4 is Heusler-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Ti sites. In the first Ti site, Ti is bonded in a body-centered cubic geometry to four Co and four Sn atoms. All Ti–Co bond lengths are 2.78 Å. There are three shorter (2.78 Å) and one longer (2.79 Å) Ti–Sn bond lengths. In the second Ti site, Ti is bonded in a body-centered cubic geometry to four Co and four equivalent Sn atoms. All Ti–Co bond lengths are 2.78 Å. All Ti–Sn bond lengths are 2.78 Å. In the third Ti site, Ti is bonded in a body-centered cubic geometry to three equivalent Co, one Ni, and four Sn atoms. All Ti–Co bond lengths are 2.78 Å. The Ti–Ni bond length is 2.79 Å. All Ti–Sn bond lengths are 2.78 Å. In the fourth Ti site, Ti is bonded in a body-centered cubic geometry to one Co, three equivalent Ni, and four equivalent Sn atoms. The Ti–Co bond length is 2.78 Å. All Ti–Ni bond lengths are 2.78 Å. All Ti–Sn bond lengths are 2.78 Å. In the fifth Ti site, Ti is bonded in a body-centered cubic geometry to one Co, three equivalent Ni, and four equivalent Sn atoms. The Ti–Co bond length is 2.78 Å. All Ti–Ni bond lengths are 2.78 Å. All Ti–Sn bond lengths are 2.78 Å. In the sixth Ti site, Ti is bonded in a body-centered cubic geometry to one Co, three equivalent Ni, and four equivalent Sn atoms. The Ti–Co bond length is 2.78 Å. All Ti–Ni bond lengths are 2.78 Å. All Ti–Sn bond lengths are 2.78 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to eight Ti atoms. In the second Co site, Co is bonded in a body-centered cubic geometry to eight Ti atoms. Ni is bonded in a body-centered cubic geometry to eight Ti atoms. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a body-centered cubic geometry to eight Ti atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight Ti atoms.
DOI: 10.17188/1707679
title: Materials Data on Er3ReB7 by Materials Project

description: Er3ReB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 11-coordinate geometry to eleven B+2.14- atoms. There are a spread of Er–B bond distances ranging from 2.63–2.73 Å. In the second Er3+ site, Er3+ is bonded in a 11-coordinate geometry to eleven B+2.14- atoms. There are a spread of Er–B bond distances ranging from 2.63–3.35 Å. Re6+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are a spread of Re–B bond distances ranging from 2.32–2.34 Å. There are four inequivalent B+2.14- sites. In the first B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to six Er3+ and three B+2.14- atoms. There is one shorter (1.84 Å) and two longer (2.00 Å) B–B bond length. In the second B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Re6+, and three B+2.14- atoms. There is one shorter (1.83 Å) and one longer (1.86 Å) B–B bond length. In the third B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Re6+, and three B+2.14- atoms. There is one shorter (1.76 Å) and one longer (1.87 Å) B–B bond length. In the fourth B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to five Er3+, two equivalent Re6+, and two equivalent B+2.14- atoms.
DOI: 10.17188/1707680
title: Materials Data on NaVN2 by Materials Project

description: NaVN2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Na1+ is bonded in a 1-coordinate geometry to eight N3- atoms. There are a spread of Na–N bond distances ranging from 2.42–3.18 Å. V5+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing VN4 tetrahedra. There is one shorter (1.80 Å) and three longer (1.82 Å) V–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four equivalent Na1+ and two equivalent V5+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to four equivalent Na1+ and two equivalent V5+ atoms.
DOI: 10.17188/1707681
title: Materials Data on CoP6(N2O11)2 by Materials Project

description: CoP6(N2O11)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CoP6(N2O11)2 clusters. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent PO4 tetrahedra. There is four shorter (1.76 Å) and two longer (1.97 Å) Co–O bond length. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.46–1.68 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.45–1.69 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.45–1.74 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.31 Å. In the second N3+ site, N3+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.28 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Co2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N3+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N3+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Co2+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1707682
title: Materials Data on Li3Mn2FeO6 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: 10.17188/1707683
title: Materials Data on Cr(C2N3)3 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: 10.17188/1707684
title: Materials Data on KBaAsO4 by Materials Project

description: KBaAsO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.35 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.26 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+, two equivalent Ba2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+, two equivalent Ba2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, three equivalent Ba2+, and one As5+ atom.
DOI: 10.17188/1707686
title: Materials Data on Pt3Cl by Materials Project

description: Pt3Cl is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pt+0.33+ sites. In the first Pt+0.33+ site, Pt+0.33+ is bonded to four Cl1- atoms to form PtCl4 tetrahedra that share corners with twelve equivalent PtCl6 octahedra, corners with sixteen equivalent PtCl4 tetrahedra, edges with six equivalent PtCl4 tetrahedra, and faces with four equivalent PtCl6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Pt–Cl bond lengths are 2.77 Å. In the second Pt+0.33+ site, Pt+0.33+ is bonded to six Cl1- atoms to form distorted PtCl6 octahedra that share corners with six equivalent PtCl6 octahedra, corners with twenty-four equivalent PtCl4 tetrahedra, edges with twelve equivalent PtCl6 octahedra, and faces with eight equivalent PtCl4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.19 Å) and two longer (3.21 Å) Pt–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a body-centered cubic geometry to fourteen Pt+0.33+ atoms. In the second Cl1- site, Cl1- is bonded in a body-centered cubic geometry to fourteen Pt+0.33+ atoms.
DOI: 10.17188/1707687
title: Materials Data on MnV2P2(H4O7)2 by Materials Project

description: V2MnP2(H4O7)2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.65 Å) and four longer (2.02 Å) V–O bond length. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent VO5 trigonal bipyramids. There are two shorter (2.13 Å) and four longer (2.18 Å) Mn–O bond lengths. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO5 trigonal bipyramids. All P–O bond lengths are 1.55 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one V4+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one P5+ atom.
DOI: 10.17188/1707688
title: Materials Data on ReH30Ru2(NCl)10 by Materials Project

description: ReCl6(RuN5H15Cl)2Cl2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two hexachlororhenium molecules, four hydrochloric acid molecules, and four RuN5H15Cl clusters. In each RuN5H15Cl cluster, Ru+3.50+ is bonded in an octahedral geometry to five N3- and one Cl1- atom. There are a spread of Ru–N bond distances ranging from 2.12–2.14 Å. The Ru–Cl bond length is 2.33 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru+3.50+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru+3.50+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru+3.50+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in a single-bond geometry to one Ru+3.50+ atom.
DOI: 10.17188/1707689
title: Materials Data on Y2Te3MoO12 by Materials Project

description: Y2MoTe3O12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.56 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.67 Å. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.93 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+, one Mo6+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Y3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Te4+ atom.