cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1729217
title: Materials Data on CrCuB by Materials Project

description: CrCuB is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr2+ is bonded to four equivalent B3- atoms to form CrB4 tetrahedra that share corners with four equivalent CuB4 tetrahedra, corners with twelve equivalent CrB4 tetrahedra, and edges with six equivalent CuB4 tetrahedra. All Cr–B bond lengths are 2.20 Å. Cu1+ is bonded to four equivalent B3- atoms to form distorted CuB4 tetrahedra that share corners with four equivalent CrB4 tetrahedra, corners with twelve equivalent CuB4 tetrahedra, and edges with six equivalent CrB4 tetrahedra. All Cu–B bond lengths are 2.20 Å. B3- is bonded in a body-centered cubic geometry to four equivalent Cr2+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1729218
title: Materials Data on TiH8(NF3)2 by Materials Project

description: (NH4)2TiF6 crystallizes in the trigonal P-3m1 space group. The structure is zero-dimensional and consists of two ammonium molecules and one TiF6 cluster. In the TiF6 cluster, Ti4+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Ti–F bond lengths are 1.90 Å. F1- is bonded in a single-bond geometry to one Ti4+ atom.
DOI: 10.17188/1729219
title: Materials Data on Bi4S3N2 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: 10.17188/1729221
title: Materials Data on Nd6Fe13Ag by Materials Project

description: Nd6Fe13Ag crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to four Fe and two equivalent Ag atoms. There are a spread of Nd–Fe bond distances ranging from 2.92–3.30 Å. Both Nd–Ag bond lengths are 3.37 Å. In the second Nd site, Nd is bonded in a 1-coordinate geometry to twelve Fe and one Ag atom. There are a spread of Nd–Fe bond distances ranging from 3.02–3.26 Å. The Nd–Ag bond length is 3.33 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form a mixture of corner and face-sharing FeNd2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.65 Å. In the second Fe site, Fe is bonded to five Nd and seven Fe atoms to form a mixture of distorted corner and face-sharing FeNd5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.60 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of corner and face-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.46 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to three Nd and nine Fe atoms. The Fe–Fe bond length is 2.74 Å. Ag is bonded in a distorted q6 geometry to ten Nd atoms.
DOI: 10.17188/1729222
title: Materials Data on SrLiGaF6 by Materials Project

description: LiSrGaF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent SrF6 octahedra and edges with three equivalent GaF6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Li–F bond lengths are 2.05 Å. Sr2+ is bonded to six equivalent F1- atoms to form SrF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent GaF6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. All Sr–F bond lengths are 2.46 Å. Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent SrF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Ga–F bond lengths are 1.92 Å. F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Sr2+, and one Ga3+ atom.
DOI: 10.17188/1729223
title: Materials Data on Ho2V2O7 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: 10.17188/1729224
title: Materials Data on Ba(InP)2 by Materials Project

description: BaIn2P2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six P3- atoms to form edge-sharing BaP6 octahedra. There are a spread of Ba–P bond distances ranging from 3.22–3.33 Å. In the second Ba2+ site, Ba2+ is bonded to six P3- atoms to form edge-sharing BaP6 octahedra. There are a spread of Ba–P bond distances ranging from 3.20–3.49 Å. There are four inequivalent In2+ sites. In the first In2+ site, In2+ is bonded in a trigonal non-coplanar geometry to three equivalent P3- atoms. All In–P bond lengths are 2.67 Å. In the second In2+ site, In2+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are two shorter (2.65 Å) and one longer (2.68 Å) In–P bond lengths. In the third In2+ site, In2+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.64 Å) and two longer (2.69 Å) In–P bond lengths. In the fourth In2+ site, In2+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.67 Å) and two longer (2.68 Å) In–P bond lengths. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded to three Ba2+ and three In2+ atoms to form a mixture of edge and corner-sharing PBa3In3 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. In the second P3- site, P3- is bonded to three Ba2+ and three equivalent In2+ atoms to form a mixture of edge and corner-sharing PBa3In3 octahedra. The corner-sharing octahedra tilt angles range from 20–73°. In the third P3- site, P3- is bonded to three equivalent Ba2+ and three In2+ atoms to form a mixture of edge and corner-sharing PBa3In3 octahedra. The corner-sharing octahedra tilt angles range from 7–73°. In the fourth P3- site, P3- is bonded to three equivalent Ba2+ and three In2+ atoms to form a mixture of edge and corner-sharing PBa3In3 octahedra. The corner-sharing octahedra tilt angles range from 12–66°.
DOI: 10.17188/1729226
title: Materials Data on Li2MnV(PO4)2 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: 10.17188/1729228
title: Materials Data on Cs2CuSbCl6 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: 10.17188/1729229
title: Materials Data on Sm2(Al3Rh)3 by Materials Project

description: Sm2(RhAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to six Rh and eleven Al atoms. There are a spread of Sm–Rh bond distances ranging from 3.45–3.49 Å. There are a spread of Sm–Al bond distances ranging from 3.08–3.17 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Sm and eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.58–2.63 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Sm and eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.59–2.63 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Sm and two equivalent Rh atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Sm and three Rh atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Sm and three Rh atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Sm and two equivalent Rh atoms.
DOI: 10.17188/1729231
title: Materials Data on Sr2EuBeO5 by Materials Project

description: Sr2BeEuO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.78 Å. Be is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.66 Å) and one longer (1.70 Å) Be–O bond length. Eu is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Eu–O bond distances ranging from 2.30–3.14 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to four equivalent Sr, one Be, and one Eu atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Sr, one Be, and two equivalent Eu atoms. In the third O site, O is bonded in a 5-coordinate geometry to four equivalent Sr and two equivalent Eu atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to four equivalent Sr, one Be, and one Eu atom.
DOI: 10.17188/1729232
title: Materials Data on Li4V3O8 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: 10.17188/1729233
title: Materials Data on K2Th(AsO4)2 by Materials Project

description: K2Th(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.13 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.28 Å. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.55 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.72 Å) and one longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Th4+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Th4+, and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Th4+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Th4+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Th4+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Th4+, and one As5+ atom.
DOI: 10.17188/1729234
title: Materials Data on Li3MnV(PO4)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: 10.17188/1729235
title: Materials Data on Np(FeP3)4 by Materials Project

description: Np(FeP3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Np3+ is bonded to twelve equivalent P1- atoms to form NpP12 cuboctahedra that share faces with eight equivalent FeP6 octahedra. All Np–P bond lengths are 2.95 Å. Fe+2.25+ is bonded to six equivalent P1- atoms to form FeP6 octahedra that share corners with six equivalent FeP6 octahedra and faces with two equivalent NpP12 cuboctahedra. The corner-sharing octahedral tilt angles are 58°. All Fe–P bond lengths are 2.22 Å. P1- is bonded in a distorted bent 120 degrees geometry to one Np3+, two equivalent Fe+2.25+, and two equivalent P1- atoms. There are one shorter (2.34 Å) and one longer (2.35 Å) P–P bond lengths.
DOI: 10.6073/pasta/b1fe14da4e5617b961dc20df8757c1b6
title: Jornada Basin LTER: Wireless meteorological station at NPP T-EAST site: 30-minute summary data: 2013 - ongoing

description: 30-minute summary data at NPP P-TOBO met station. Average air temperature, relative humidity, wind speed, wind direction, and solar radiation are measured and calculated based on 1-second scan rate of all sensors located at an automated meteorological station installed at Jornada LTER NPP P-TOBO site. Wind speed is measured at 75 cm, 150 cm, and 300 cm, wind direction at approximately 3m, and air temperature and relative humidity at approximate 2.5m. Solar radiation is measured at 3m. This climate station is operated by the Jornada LTER Program. This is an ONGOING dataset.
DOI: 10.17188/1729236
title: Materials Data on TmMg3 by Materials Project

description: Mg3Tm is Uranium Silicide structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Tm atoms to form MgTm4Mg8 cuboctahedra that share corners with twelve equivalent MgTm4Mg8 cuboctahedra, edges with eight equivalent TmMg12 cuboctahedra, faces with four equivalent TmMg12 cuboctahedra, and faces with six equivalent MgTm4Mg8 cuboctahedra. There are four shorter (3.20 Å) and four longer (3.21 Å) Mg–Mg bond lengths. All Mg–Tm bond lengths are 3.51 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Tm atoms. All Mg–Tm bond lengths are 3.20 Å. In the third Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Tm atoms. All Mg–Tm bond lengths are 3.21 Å. Tm is bonded to twelve Mg atoms to form distorted TmMg12 cuboctahedra that share corners with twelve equivalent TmMg12 cuboctahedra, edges with eight equivalent MgTm4Mg8 cuboctahedra, faces with four equivalent MgTm4Mg8 cuboctahedra, and faces with six equivalent TmMg12 cuboctahedra.
DOI: 10.17188/1729237
title: Materials Data on Ba4Ti5PbO15 by Materials Project

description: Ba4Ti5PbO15 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm 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 BaO12 cuboctahedra that share corners with four equivalent PbO12 cuboctahedra, corners with eight BaO12 cuboctahedra, a faceface with one PbO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are four shorter (2.84 Å) and eight longer (2.85 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. All Ba–O bond lengths are 2.84 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ti–O bond distances ranging from 1.98–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are five shorter (2.01 Å) and one longer (2.02 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 2.01 Å. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with four equivalent PbO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent PbO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are eight shorter (2.83 Å) and four longer (2.84 Å) Pb–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Ti4+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ and four equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ti4+ atoms. All O–Ba bond lengths are 2.84 Å. There are one shorter (2.01 Å) and one longer (2.03 Å) O–Ti bond lengths.
DOI: 10.17188/1729238
title: Materials Data on Be3Tl2Cd2F12 by Materials Project

description: Be3Cd2Tl2F12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four CdF6 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. There is one shorter (1.56 Å) and three longer (1.57 Å) Be–F bond length. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six F1- atoms to form CdF6 octahedra that share corners with six equivalent BeF4 tetrahedra. All Cd–F bond lengths are 2.24 Å. In the second Cd2+ site, Cd2+ is bonded to six F1- atoms to form CdF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.25 Å) and three longer (2.26 Å) Cd–F bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.96–3.38 Å. In the second Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Tl–F bond distances ranging from 3.03–3.40 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Be2+, one Cd2+, and one Tl1+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Be2+, one Cd2+, and three Tl1+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Be2+, one Cd2+, and two Tl1+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Be2+, one Cd2+, and one Tl1+ atom.
DOI: 10.17188/1729239
title: Materials Data on K2CoH8(CO5)2 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: 10.17188/1729240
title: Materials Data on TiReMo2 by Materials Project

description: TiMo2Re crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TiMo2Re ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to two equivalent Mo atoms. Both Ti–Mo bond lengths are 2.24 Å. Mo is bonded in a linear geometry to one Ti and one Re atom. The Mo–Re bond length is 2.26 Å. Re is bonded in a linear geometry to two equivalent Mo atoms.
DOI: 10.17188/1729241
title: Materials Data on RbTmP2O7 by Materials Project

description: RbTmP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.54 Å. Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.17–2.25 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 TmO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–49°. There is three shorter (1.53 Å) and one longer (1.64 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TmO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–46°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one Tm3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Tm3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Tm3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Tm3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Tm3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one Tm3+, and one P5+ atom.
DOI: 10.17188/1729242
title: Materials Data on MoO5 by Materials Project

description: MoO5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Mo–O bond distances ranging from 1.77–2.20 Å. In the second Mo site, Mo is bonded to six O atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Mo–O bond distances ranging from 1.79–2.17 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two equivalent Mo atoms. In the second O site, O is bonded in a linear geometry to two equivalent Mo atoms. In the third O site, O is bonded in a distorted single-bond geometry to one Mo and one O atom. The O–O bond length is 1.41 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Mo and one O atom. The O–O bond length is 1.41 Å. In the fifth O site, O is bonded in a linear geometry to two Mo atoms. In the sixth O site, O is bonded in a linear geometry to two Mo atoms. In the seventh O site, O is bonded in a water-like geometry to two equivalent O atoms. In the eighth O site, O is bonded in a water-like geometry to two equivalent O atoms.