cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1711499
title: Materials Data on ErTl(MoO4)2 by Materials Project

description: ErTl(MoO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.28–2.54 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.76–2.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+, one Mo6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and one Mo6+ atom.
DOI: 10.17188/1711500
title: Materials Data on UCoP2 by Materials Project

description: UCoP2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight P3- atoms. There are four shorter (2.85 Å) and four longer (2.86 Å) U–P bond lengths. Co2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing CoP4 tetrahedra. All Co–P bond lengths are 2.25 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent U4+ and four equivalent P3- atoms. All P–P bond lengths are 2.62 Å. In the second P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent U4+ and four equivalent Co2+ atoms.
DOI: 10.17188/1711501
title: Materials Data on Ca2FeWO6 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: 10.17188/1711502
title: Materials Data on Li2Mo(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: 10.17188/1711503
title: Materials Data on KLuO2 by Materials Project

description: KLuO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 2.79 Å. Lu3+ is bonded to six equivalent O2- atoms to form edge-sharing LuO6 octahedra. All Lu–O bond lengths are 2.26 Å. O2- is bonded to three equivalent K1+ and three equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing OK3Lu3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1711505
title: Materials Data on Ba2AlCo3O8 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: 10.17188/1711506
title: Materials Data on TmRu2 by Materials Project

description: TmRu2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to twelve Ru atoms. There are nine shorter (3.08 Å) and three longer (3.17 Å) Tm–Ru bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six equivalent Tm and six equivalent Ru atoms to form a mixture of edge, face, and corner-sharing RuTm6Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.71 Å. In the second Ru site, Ru is bonded to six equivalent Tm and six Ru atoms to form a mixture of edge, face, and corner-sharing RuTm6Ru6 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.69 Å) Ru–Ru bond lengths.
DOI: 10.17188/1711508
title: Materials Data on Ce3UO8 by Materials Project

description: UCe3O8 is alpha bismuth trifluoride-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U6+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.15 Å) and six longer (2.33 Å) U–O bond lengths. There are two inequivalent Ce+3.33+ sites. In the first Ce+3.33+ site, Ce+3.33+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.48 Å. In the second Ce+3.33+ site, Ce+3.33+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.38 Å) and two longer (2.44 Å) Ce–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce+3.33+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to one U6+ and three equivalent Ce+3.33+ atoms to form OCe3U tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCeU3 tetrahedra. In the third O2- site, O2- is bonded to three equivalent U6+ and one Ce+3.33+ atom to form OCeU3 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3U tetrahedra. In the fourth O2- site, O2- is bonded to four Ce+3.33+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.
DOI: 10.17188/1711509
title: Materials Data on P2S7 by Materials Project

description: P2S7 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two P2S7 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S+1.43- atoms to form edge-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.94–2.15 Å. In the second P5+ site, P5+ is bonded to four S+1.43- atoms to form edge-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.93–2.15 Å. There are seven inequivalent S+1.43- sites. In the first S+1.43- site, S+1.43- is bonded in a single-bond geometry to one P5+ atom. In the second S+1.43- site, S+1.43- is bonded in a distorted single-bond geometry to one P5+ and one S+1.43- atom. The S–S bond length is 2.06 Å. In the third S+1.43- site, S+1.43- is bonded in a distorted water-like geometry to one P5+ and one S+1.43- atom. The S–S bond length is 2.06 Å. In the fourth S+1.43- site, S+1.43- is bonded in a water-like geometry to two S+1.43- atoms. In the fifth S+1.43- site, S+1.43- is bonded in an L-shaped geometry to two P5+ atoms. In the sixth S+1.43- site, S+1.43- is bonded in an L-shaped geometry to two P5+ atoms. In the seventh S+1.43- site, S+1.43- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1711510
title: Materials Data on Na2FeCuF7 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: 10.17188/1711511
title: Materials Data on UH25C12NO8 by Materials Project

description: UO2(CH3)3C6NH16(CO2)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of twelve formic acid molecules; twelve methane molecules; four pitchblend, uranium(iv) oxide, uranium(iv) dioxide, uranium dioxide molecules; and four triethylammonium molecules.
DOI: 10.17188/1711512
title: Materials Data on Sr4CuO2 by Materials Project

description: Sr4CuO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sr is bonded in a distorted L-shaped geometry to one Cu and two equivalent O atoms. The Sr–Cu bond length is 3.11 Å. Both Sr–O bond lengths are 2.42 Å. Cu is bonded in a 8-coordinate geometry to four equivalent Sr atoms. O is bonded in a square co-planar geometry to four equivalent Sr atoms.
DOI: 10.17188/1711513
title: Materials Data on Dy(CrGe)6 by Materials Project

description: Dy(CrGe)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Dy is bonded to eight Ge atoms to form distorted edge-sharing DyGe8 hexagonal bipyramids. There are two shorter (2.88 Å) and six longer (2.95 Å) Dy–Ge bond lengths. Cr is bonded in a 12-coordinate geometry to six Ge atoms. There are four shorter (2.55 Å) and two longer (2.68 Å) Cr–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Dy 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 Dy, six equivalent Cr, and one Ge atom. The Ge–Ge bond length is 2.57 Å.
DOI: 10.17188/1711514
title: Materials Data on Cs3Cu20Te13 by Materials Project

description: Cs3Cu20Te13 crystallizes in the cubic Fm-3 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent Te2- atoms to form distorted CsTe12 cuboctahedra that share corners with twenty-four CuTe4 tetrahedra, edges with six equivalent CsTe12 cuboctahedra, faces with four equivalent CsTe12 cuboctahedra, and faces with sixteen CuTe4 tetrahedra. All Cs–Te bond lengths are 4.18 Å. In the second Cs1+ site, Cs1+ is bonded to twelve equivalent Te2- atoms to form CsTe12 cuboctahedra that share corners with thirty-six CuTe4 tetrahedra, faces with eight equivalent CsTe12 cuboctahedra, and faces with twelve equivalent CuTe4 tetrahedra. All Cs–Te bond lengths are 4.09 Å. There are two inequivalent Cu+1.15+ sites. In the first Cu+1.15+ site, Cu+1.15+ is bonded to four Te2- atoms to form distorted CuTe4 tetrahedra that share corners with six CsTe12 cuboctahedra, corners with ten CuTe4 tetrahedra, edges with six CuTe4 tetrahedra, and a faceface with one CsTe12 cuboctahedra. There are one shorter (2.68 Å) and three longer (2.76 Å) Cu–Te bond lengths. In the second Cu+1.15+ site, Cu+1.15+ is bonded to four equivalent Te2- atoms to form distorted CuTe4 tetrahedra that share corners with three CsTe12 cuboctahedra, corners with twelve CuTe4 tetrahedra, edges with four CuTe4 tetrahedra, and faces with three CsTe12 cuboctahedra. There are a spread of Cu–Te bond distances ranging from 2.63–2.65 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a body-centered cubic geometry to eight equivalent Cu+1.15+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three Cs1+ and six Cu+1.15+ atoms.
DOI: 10.17188/1711515
title: Materials Data on SrTa2O7 by Materials Project

description: SrTa2O7 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one SrTa2O7 sheet oriented in the (0, 0, 1) direction. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. There are eight shorter (2.71 Å) and four longer (2.82 Å) Sr–O bond lengths. Ta is bonded to six O atoms to form TaO6 octahedra that share corners with five equivalent TaO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Ta–O bond distances ranging from 1.90–2.05 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr and two equivalent Ta atoms. In the second O site, O is bonded in a single-bond geometry to one Ta atom. In the third O site, O is bonded in a distorted linear geometry to four equivalent Sr and two equivalent Ta atoms.
DOI: 10.17188/1711516
title: Materials Data on Cs3TbCl6 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: 10.17188/1711518
title: Materials Data on SrFeBi2O5 by Materials Project

description: SrFeBi2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.77 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with five equivalent FeO6 octahedra, and faces with four equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.93–2.22 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five equivalent BiO6 octahedra, and edges with eight BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Bi–O bond distances ranging from 2.22–2.73 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.50 Å) and four longer (2.73 Å) Bi–O bond lengths. In the third Bi3+ site, Bi3+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with four equivalent BiO12 cuboctahedra, faces with four equivalent BiO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are four shorter (2.73 Å) and eight longer (2.77 Å) Bi–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Fe2+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to six Bi3+ atoms to form a mixture of corner and edge-sharing OBi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to one Sr2+ and five Bi3+ atoms to form OSrBi5 octahedra that share corners with five equivalent OSrBi5 octahedra and edges with twelve OBi6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+, one Fe2+, and one Bi3+ atom to form distorted OSr4FeBi octahedra that share corners with five OBi6 octahedra and edges with eight OSrBi5 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Fe2+ and four equivalent Bi3+ atoms.
DOI: 10.17188/1711519
title: Materials Data on Sc2InCu by Materials Project

description: Sc2CuIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2CuIn ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Cu and one In atom. The Sc–Cu bond length is 2.60 Å. The Sc–In bond length is 2.94 Å. Cu is bonded in a linear geometry to two equivalent Sc atoms. In is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1711520
title: Materials Data on CeNiB4 by Materials Project

description: CeNiB4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 4-coordinate geometry to sixteen B+1.50- atoms. There are a spread of Ce–B bond distances ranging from 2.82–2.89 Å. In the second Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to sixteen B+1.50- atoms. There are eight shorter (2.82 Å) and eight longer (2.87 Å) Ce–B bond lengths. Ni2+ is bonded in a 6-coordinate geometry to six B+1.50- atoms. There are two shorter (2.11 Å) and four longer (2.21 Å) Ni–B bond lengths. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Ce4+, one Ni2+, and four B+1.50- atoms. There is one shorter (1.70 Å) and three longer (1.76 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Ce4+, two equivalent Ni2+, and three B+1.50- atoms. The B–B bond length is 1.70 Å.
DOI: 10.17188/1711521
title: Materials Data on Li2CoP2O7 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: 10.17188/1711523
title: Materials Data on KV3Cu5O13 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: 10.17188/1711524
title: Materials Data on PrYCo4 by Materials Project

description: PrYCo4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to four equivalent Y and twelve equivalent Co atoms. All Pr–Y bond lengths are 3.15 Å. All Pr–Co bond lengths are 3.02 Å. Y is bonded in a 12-coordinate geometry to four equivalent Pr and twelve equivalent Co atoms. All Y–Co bond lengths are 3.01 Å. Co is bonded to three equivalent Pr, three equivalent Y, and six equivalent Co atoms to form a mixture of corner, edge, and face-sharing CoPr3Y3Co6 cuboctahedra. There are three shorter (2.56 Å) and three longer (2.58 Å) Co–Co bond lengths.
DOI: 10.17188/1711525
title: Materials Data on K2ZnSi3O8 by Materials Project

description: K2ZnSi3O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.19 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.06 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–1.97 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Zn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Zn2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Zn2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zn2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms.
DOI: 10.17188/1711527
title: Materials Data on Cs2TiO3 by Materials Project

description: Cs2TiO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.36 Å. Ti4+ is bonded to five O2- atoms to form distorted edge-sharing TiO5 trigonal bipyramids. There is one shorter (1.79 Å) and four longer (1.98 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to four equivalent Cs1+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to six equivalent Cs1+ and one Ti4+ atom.
DOI: 10.17188/1711528
title: Materials Data on Nd(AlAu)2 by Materials Project

description: Nd(AuAl)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eight Au and eight Al atoms. There are four shorter (3.40 Å) and four longer (3.41 Å) Nd–Au bond lengths. There are four shorter (3.39 Å) and four longer (3.43 Å) Nd–Al bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent Nd and four equivalent Al atoms to form distorted AuNd4Al4 tetrahedra that share corners with twelve equivalent AlNd4Au4 tetrahedra, edges with two equivalent AlNd4Au4 tetrahedra, edges with four equivalent AuNd4Al4 tetrahedra, and faces with four equivalent AuNd4Al4 tetrahedra. All Au–Al bond lengths are 2.60 Å. In the second Au site, Au is bonded in a 5-coordinate geometry to four equivalent Nd and five Al atoms. There are one shorter (2.51 Å) and four longer (2.61 Å) Au–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Nd and four equivalent Au atoms to form distorted AlNd4Au4 tetrahedra that share corners with twelve equivalent AuNd4Al4 tetrahedra, edges with two equivalent AuNd4Al4 tetrahedra, edges with four equivalent AlNd4Au4 tetrahedra, and faces with four equivalent AlNd4Au4 tetrahedra. In the second Al site, Al is bonded in a 5-coordinate geometry to four equivalent Nd and five Au atoms.
DOI: 10.17188/1711529
title: Materials Data on MnBO3 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: 10.17188/1711530
title: Materials Data on LiFeBO3 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: 10.17188/1711532
title: Materials Data on Fe(Mo3S4)2 by Materials Project

description: Fe(Mo3S4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.54 Å. Fe3+ is bonded in a distorted linear geometry to two equivalent S2- atoms. Both Fe–S bond lengths are 2.32 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Mo+2.17+ and one Fe3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Mo+2.17+ atoms.