cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1654428
title: Materials Data on Nd5S9 by Materials Project

description: Nd5S9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Nd+2.80+ sites. In the first Nd+2.80+ site, Nd+2.80+ is bonded in a 8-coordinate geometry to eight S+1.56- atoms. There are a spread of Nd–S bond distances ranging from 2.85–3.00 Å. In the second Nd+2.80+ site, Nd+2.80+ is bonded in a 9-coordinate geometry to nine S+1.56- atoms. There are a spread of Nd–S bond distances ranging from 2.89–3.05 Å. In the third Nd+2.80+ site, Nd+2.80+ is bonded in a 8-coordinate geometry to eight S+1.56- atoms. There are a spread of Nd–S bond distances ranging from 2.85–3.02 Å. In the fourth Nd+2.80+ site, Nd+2.80+ is bonded in a 8-coordinate geometry to eight S+1.56- atoms. There are a spread of Nd–S bond distances ranging from 2.84–3.11 Å. In the fifth Nd+2.80+ site, Nd+2.80+ is bonded in a 8-coordinate geometry to eight S+1.56- atoms. There are a spread of Nd–S bond distances ranging from 2.85–3.12 Å. There are ten inequivalent S+1.56- sites. In the first S+1.56- site, S+1.56- is bonded in a 4-coordinate geometry to four Nd+2.80+ atoms. In the second S+1.56- site, S+1.56- is bonded in a 4-coordinate geometry to four Nd+2.80+ atoms. In the third S+1.56- site, S+1.56- is bonded in a 8-coordinate geometry to four Nd+2.80+ and four S+1.56- atoms. There are a spread of S–S bond distances ranging from 2.49–2.77 Å. In the fourth S+1.56- site, S+1.56- is bonded to five Nd+2.80+ atoms to form a mixture of distorted edge and corner-sharing SNd5 trigonal bipyramids. In the fifth S+1.56- site, S+1.56- is bonded in a 5-coordinate geometry to five Nd+2.80+ atoms. In the sixth S+1.56- site, S+1.56- is bonded in a 5-coordinate geometry to five Nd+2.80+ atoms. In the seventh S+1.56- site, S+1.56- is bonded to five Nd+2.80+ atoms to form a mixture of distorted edge and corner-sharing SNd5 trigonal bipyramids. In the eighth S+1.56- site, S+1.56- is bonded to five Nd+2.80+ atoms to form a mixture of distorted edge and corner-sharing SNd5 trigonal bipyramids. In the ninth S+1.56- site, S+1.56- is bonded in a 6-coordinate geometry to four Nd+2.80+ and two equivalent S+1.56- atoms. In the tenth S+1.56- site, S+1.56- is bonded in a 5-coordinate geometry to four Nd+2.80+ and one S+1.56- atom.
DOI: 10.17188/1654429
title: Materials Data on Hf3Ge by Materials Project

description: Hf3Ge is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to eight Hf and four equivalent Ge atoms to form distorted HfHf8Ge4 cuboctahedra that share corners with twelve equivalent HfHf8Ge4 cuboctahedra, edges with eight equivalent HfHf8Ge4 cuboctahedra, edges with eight equivalent GeHf12 cuboctahedra, faces with four equivalent GeHf12 cuboctahedra, and faces with ten equivalent HfHf8Ge4 cuboctahedra. There are four shorter (2.96 Å) and four longer (3.12 Å) Hf–Hf bond lengths. All Hf–Ge bond lengths are 3.12 Å. In the second Hf site, Hf is bonded in a square co-planar geometry to eight equivalent Hf and four equivalent Ge atoms. All Hf–Ge bond lengths are 2.96 Å. Ge is bonded to twelve Hf atoms to form GeHf12 cuboctahedra that share corners with four equivalent GeHf12 cuboctahedra, edges with eight equivalent GeHf12 cuboctahedra, edges with sixteen equivalent HfHf8Ge4 cuboctahedra, faces with four equivalent GeHf12 cuboctahedra, and faces with eight equivalent HfHf8Ge4 cuboctahedra.
DOI: 10.17188/1654430
title: Materials Data on NaEr(ReO5)4 by Materials Project

description: NaEr(ReO5)4 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.56 Å) and four longer (2.65 Å) Na–O bond lengths. Er is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.27 Å) and four longer (2.38 Å) Er–O bond lengths. Re is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.74 Å) and one longer (1.81 Å) Re–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Re atom. In the second O site, O is bonded in a distorted single-bond geometry to one Na and one Re atom. In the third O site, O is bonded in a single-bond geometry to one Er atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Re atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Er and one Re atom.
DOI: 10.17188/1654431
title: Materials Data on LiFeF5 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: 10.17188/1654433
title: Materials Data on FeO2 by Materials Project

description: FeO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.93–2.08 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Fe atoms.
DOI: 10.17188/1654434
title: Materials Data on Ga3C3N7 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: 10.17188/1654435
title: Materials Data on CrFe by Materials Project

description: FeCr crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Cr is bonded in a 12-coordinate geometry to four equivalent Cr and eight equivalent Fe atoms. All Cr–Cr bond lengths are 2.43 Å. There are four shorter (2.49 Å) and four longer (2.79 Å) Cr–Fe bond lengths. Fe is bonded in a 12-coordinate geometry to eight equivalent Cr and four equivalent Fe atoms. All Fe–Fe bond lengths are 2.43 Å.
DOI: 10.17188/1654436
title: Materials Data on Mn3AsO8 by Materials Project

description: Mn3AsO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent AsO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.80–2.15 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent AsO4 tetrahedra and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.11 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+3.67+ and one As5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mn+3.67+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+3.67+ and one As5+ atom.
DOI: 10.17188/1654437
title: Materials Data on Ba2NbFeO6 by Materials Project

description: Nb(BaO3)2Fe is alpha Rhenium trioxide-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four iron molecules, four niobium molecules, and one BaO3 framework. In the BaO3 framework, Ba2+ is bonded to six equivalent O2- atoms to form corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.39 Å. O2- is bonded in a linear geometry to two equivalent Ba2+ atoms.
DOI: 10.17188/1654438
title: Materials Data on Mg7(SiO3)8 by Materials Project

description: Mg7(SiO3)8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a rectangular see-saw-like geometry to four O atoms. There are two shorter (2.01 Å) and two longer (2.08 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.16 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with six MgO6 octahedra. There are two shorter (2.08 Å) and four longer (2.12 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.11 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–62°. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mg and one Si atom. In the fifth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted corner and edge-sharing OMg3Si tetrahedra. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms.
DOI: 10.17188/1654439
title: Materials Data on CaLa(GeIr)4 by Materials Project

description: CaLa(IrGe)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight equivalent Ir and eight equivalent Ge atoms. All Ca–Ir bond lengths are 3.38 Å. All Ca–Ge bond lengths are 3.25 Å. La is bonded in a 8-coordinate geometry to eight equivalent Ir and eight equivalent Ge atoms. All La–Ir bond lengths are 3.38 Å. All La–Ge bond lengths are 3.27 Å. Ir is bonded to two equivalent Ca, two equivalent La, and four Ge atoms to form a mixture of distorted edge, corner, and face-sharing IrCa2La2Ge4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.50 Å) Ir–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ca, four equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.68 Å.
DOI: 10.17188/1654440
title: Materials Data on NaCdPb2 by Materials Project

description: NaCdPb2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaCdPb2 ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Pb atoms. Both Na–Pb bond lengths are 3.10 Å. Cd is bonded in a linear geometry to two equivalent Pb atoms. Both Cd–Pb bond lengths are 2.84 Å. Pb is bonded in a linear geometry to one Na and one Cd atom.
DOI: 10.17188/1654441
title: Materials Data on BaSr4Cl10 by Materials Project

description: BaSr4Cl10 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All Ba–Cl bond lengths are 3.15 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.06 Å) and four longer (3.07 Å) Sr–Cl bond lengths. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.07 Å) and four longer (3.08 Å) Sr–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two equivalent Ba2+ and two equivalent Sr2+ atoms to form a mixture of corner and edge-sharing ClBa2Sr2 tetrahedra. In the second Cl1- site, Cl1- is bonded to four equivalent Sr2+ atoms to form a mixture of corner and edge-sharing ClSr4 tetrahedra. In the third Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of corner and edge-sharing ClSr4 tetrahedra.
DOI: 10.17188/1654442
title: Materials Data on Li2Th(AsO4)2 by Materials Project

description: Li2Th(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.07 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.19 Å. Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.67 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.68–1.75 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one As5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Th4+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Th4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Th4+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Th4+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one As5+ atom.
DOI: 10.17188/1654443
title: Materials Data on K3Tc2Cl8O3 by Materials Project

description: K3Tc2O3Cl8 crystallizes in the trigonal P3_121 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 two equivalent O2- and six Cl1- atoms. Both K–O bond lengths are 2.83 Å. There are a spread of K–Cl bond distances ranging from 3.23–3.43 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.25–3.82 Å. Tc+5.50+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Tc–Cl bond distances ranging from 2.33–2.41 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one O2- atom. The O–O bond length is 1.31 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Tc+5.50+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Tc+5.50+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Tc+5.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Tc+5.50+ atom.
DOI: 10.17188/1654444
title: Materials Data on CaCr2CoO7 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: 10.17188/1654446
title: Materials Data on Mg6AlC by Materials Project

description: Mg6AlC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Al, and two equivalent C atoms. There are a spread of Mg–Mg bond distances ranging from 2.83–3.08 Å. There are one shorter (2.88 Å) and one longer (3.08 Å) Mg–Al bond lengths. Both Mg–C bond lengths are 2.97 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Al atoms to form a mixture of distorted corner and face-sharing MgMg10Al2 cuboctahedra. There are four shorter (3.02 Å) and two longer (3.03 Å) Mg–Mg bond lengths. Both Mg–Al bond lengths are 2.95 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to four Mg and two equivalent Al atoms. Both Mg–Al bond lengths are 3.01 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg atoms. Al is bonded in a distorted q6 geometry to ten Mg atoms. C is bonded in a 10-coordinate geometry to four equivalent Mg atoms.
DOI: 10.17188/1654447
title: Materials Data on Ba3In2WO9 by Materials Project

description: Ba3WIn2O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 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 twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent WO6 octahedra, and faces with six equivalent InO6 octahedra. There are six shorter (2.99 Å) and six longer (3.01 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, faces with three equivalent WO6 octahedra, and faces with five equivalent InO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–3.10 Å. W6+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All W–O bond lengths are 1.96 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent WO6 octahedra, corners with three equivalent InO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.11 Å) and three longer (2.26 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one In3+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent In3+ atoms to form a mixture of distorted face and corner-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1654448
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the orthorhombic Ibam space group. The structure is one-dimensional and consists of two CeSe2 ribbons oriented in the (0, 1, 0) direction. Ce4+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. All Ce–Se bond lengths are 2.74 Å. Se2- is bonded in an L-shaped geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1654449
title: Materials Data on K2Ag2GeSe4 by Materials Project

description: K2Ag2GeSe4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded to six equivalent Se2- atoms to form distorted KSe6 octahedra that share corners with four equivalent KSe6 octahedra, edges with four equivalent KSe6 octahedra, and edges with three equivalent GeSe4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of K–Se bond distances ranging from 3.40–3.63 Å. Ag1+ is bonded in a 2-coordinate geometry to four equivalent Se2- atoms. There are two shorter (2.54 Å) and two longer (3.27 Å) Ag–Se bond lengths. Ge4+ is bonded to four equivalent Se2- atoms to form GeSe4 tetrahedra that share edges with six equivalent KSe6 octahedra. All Ge–Se bond lengths are 2.42 Å. Se2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Ag1+, and one Ge4+ atom.
DOI: 10.17188/1654450
title: Materials Data on Cs2TeMo2(PO7)2 by Materials Project

description: Cs2Mo2Te(PO7)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.44 Å. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with three equivalent PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.74–2.26 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. Te4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.89 Å) and two longer (2.16 Å) Te–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo6+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Mo6+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one P5+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo6+, and one Te4+ atom.
DOI: 10.17188/1654452
title: Materials Data on Li3Mo2(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