cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1728869
title: Materials Data on Cr3Si2Mo3 by Materials Project

description: Mo3Cr3Si2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mo is bonded in a 2-coordinate geometry to two equivalent Cr and four equivalent Si atoms. Both Mo–Cr bond lengths are 2.37 Å. There are two shorter (2.64 Å) and two longer (2.70 Å) Mo–Si bond lengths. Cr is bonded in a 2-coordinate geometry to two equivalent Mo and four equivalent Si atoms. There are two shorter (2.60 Å) and two longer (2.67 Å) Cr–Si bond lengths. Si is bonded to six equivalent Mo and six equivalent Cr atoms to form a mixture of edge and face-sharing SiCr6Mo6 cuboctahedra.
DOI: 10.17188/1728870
title: Materials Data on BiPd6Pb by Materials Project

description: Pd6PbBi is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded to eight equivalent Pd and four equivalent Bi atoms to form PdBi4Pd8 cuboctahedra that share corners with twelve PdBi4Pd8 cuboctahedra, edges with eight equivalent PbPd12 cuboctahedra, edges with sixteen equivalent PdBi2Pd8Pb2 cuboctahedra, faces with four equivalent BiPd12 cuboctahedra, and faces with fourteen PdBi4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.92 Å. All Pd–Bi bond lengths are 2.92 Å. In the second Pd site, Pd is bonded to eight equivalent Pd and four equivalent Pb atoms to form PdPd8Pb4 cuboctahedra that share corners with twelve PdBi4Pd8 cuboctahedra, edges with eight equivalent BiPd12 cuboctahedra, edges with sixteen equivalent PdBi2Pd8Pb2 cuboctahedra, faces with four equivalent PbPd12 cuboctahedra, and faces with fourteen PdBi4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.92 Å. All Pd–Pb bond lengths are 2.92 Å. In the third Pd site, Pd is bonded to eight Pd, two equivalent Pb, and two equivalent Bi atoms to form PdBi2Pd8Pb2 cuboctahedra that share corners with twelve equivalent PdBi2Pd8Pb2 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with four equivalent BiPd12 cuboctahedra, edges with sixteen PdBi4Pd8 cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, faces with two equivalent BiPd12 cuboctahedra, and faces with fourteen PdBi4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.92 Å. Both Pd–Pb bond lengths are 2.92 Å. Both Pd–Bi bond lengths are 2.92 Å. Pb is bonded to twelve Pd atoms to form PbPd12 cuboctahedra that share corners with four equivalent PbPd12 cuboctahedra, corners with eight equivalent BiPd12 cuboctahedra, edges with twenty-four PdBi4Pd8 cuboctahedra, faces with two equivalent BiPd12 cuboctahedra, faces with four equivalent PbPd12 cuboctahedra, and faces with twelve PdPd8Pb4 cuboctahedra. Bi is bonded to twelve Pd atoms to form BiPd12 cuboctahedra that share corners with four equivalent BiPd12 cuboctahedra, corners with eight equivalent PbPd12 cuboctahedra, edges with twenty-four PdPd8Pb4 cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, faces with four equivalent BiPd12 cuboctahedra, and faces with twelve PdBi4Pd8 cuboctahedra.
DOI: 10.17188/1728871
title: Materials Data on Ba(LuSe2)2 by Materials Project

description: Ba(LuSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.49 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Lu–Se bond distances ranging from 2.79–2.86 Å. In the second Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Lu–Se bond distances ranging from 2.81–2.89 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Lu3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Lu3+ atoms to form a mixture of distorted corner and edge-sharing SeBa2Lu3 square pyramids. In the third Se2- site, Se2- is bonded to two equivalent Ba2+ and three Lu3+ atoms to form a mixture of distorted corner and edge-sharing SeBa2Lu3 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Lu3+ atoms.
DOI: 10.17188/1728872
title: Materials Data on Ba2Ni2ClF7 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: 10.17188/1728873
title: Materials Data on GdDyIn2 by Materials Project

description: DyGdIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Dy–In bond lengths are 3.36 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Gd–In bond lengths are 3.36 Å. In is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Gd atoms.
DOI: 10.17188/1728874
title: Materials Data on Sr3SbI3 by Materials Project

description: Sr3SbI3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Sr2+ is bonded to two equivalent Sb3- and four equivalent I1- atoms to form a mixture of corner and edge-sharing SrSb2I4 octahedra. The corner-sharing octahedral tilt angles are 3°. Both Sr–Sb bond lengths are 3.27 Å. There are two shorter (3.39 Å) and two longer (3.48 Å) Sr–I bond lengths. Sb3- is bonded to six equivalent Sr2+ atoms to form edge-sharing SbSr6 octahedra. I1- is bonded in a rectangular see-saw-like geometry to four equivalent Sr2+ atoms.
DOI: 10.17188/1728875
title: Materials Data on CuNi4O5 by Materials Project

description: Ni4CuO5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ni–O bond lengths are 2.12 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five NiO6 octahedra, and edges with twelve NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.10 Å) and five longer (2.12 Å) Ni–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent CuO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with eight equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.14 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ni2+ and four equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OCu4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Ni bond lengths are 2.12 Å. In the second O2- site, O2- is bonded to six Ni2+ atoms to form ONi6 octahedra that share corners with six OCu4Ni2 octahedra and edges with twelve ONi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to five Ni2+ and one Cu2+ atom to form OCuNi5 octahedra that share corners with six ONi6 octahedra and edges with twelve OCu4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to two equivalent Ni2+ and four equivalent Cu2+ atoms to form OCu4Ni2 octahedra that share corners with six ONi6 octahedra and edges with twelve OCuNi5 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Cu bond lengths are 2.12 Å.
DOI: 10.17188/1728877
title: Materials Data on Pm3Pd by Materials Project

description: Pm3Pd is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pm sites. In the first Pm site, Pm is bonded to eight Pm and four equivalent Pd atoms to form distorted PmPm8Pd4 cuboctahedra that share corners with twelve equivalent PmPm8Pd4 cuboctahedra, edges with eight equivalent PmPm8Pd4 cuboctahedra, edges with eight equivalent PdPm12 cuboctahedra, faces with four equivalent PdPm12 cuboctahedra, and faces with ten equivalent PmPm8Pd4 cuboctahedra. There are four shorter (3.20 Å) and four longer (3.52 Å) Pm–Pm bond lengths. All Pm–Pd bond lengths are 3.52 Å. In the second Pm site, Pm is bonded in a square co-planar geometry to eight equivalent Pm and four equivalent Pd atoms. All Pm–Pd bond lengths are 3.20 Å. Pd is bonded to twelve Pm atoms to form PdPm12 cuboctahedra that share corners with four equivalent PdPm12 cuboctahedra, edges with eight equivalent PdPm12 cuboctahedra, edges with sixteen equivalent PmPm8Pd4 cuboctahedra, faces with four equivalent PdPm12 cuboctahedra, and faces with eight equivalent PmPm8Pd4 cuboctahedra.
DOI: 10.17188/1728878
title: Materials Data on Tm5Ge4 by Materials Project

description: Tm5Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.82–3.00 Å. In the second Tm site, Tm is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.93–3.42 Å. In the third Tm site, Tm is bonded to six Ge atoms to form corner-sharing TmGe6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Tm–Ge bond distances ranging from 2.88–3.09 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Tm and one Ge atom. The Ge–Ge bond length is 2.74 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to eight Tm atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to eight Tm and one Ge atom.
DOI: 10.17188/1728879
title: Materials Data on Li3Mn2CoO6 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: 10.17188/1728880
title: Materials Data on WO2 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: 10.17188/1728882
title: Materials Data on GaO2 by Materials Project

description: GaO2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ga is bonded to six O atoms to form a mixture of distorted edge and corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. There are a spread of Ga–O bond distances ranging from 1.93–2.09 Å. There are two inequivalent O sites. In the first O site, O is bonded to four equivalent Ga atoms to form a mixture of edge and corner-sharing OGa4 tetrahedra. In the second O site, O is bonded in a linear geometry to two equivalent Ga atoms.
DOI: 10.17188/1728883
title: Materials Data on NaH2SNO3 by Materials Project

description: Na3N2H4S3O9NH2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four ammonia molecules and one Na3N2H4S3O9 framework. In the Na3N2H4S3O9 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.88 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.94 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to one S2- and seven O2- atoms. The Na–S bond length is 3.19 Å. There are a spread of Na–O bond distances ranging from 2.33–2.94 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. The N–H bond length is 1.06 Å. The N–S bond length is 1.52 Å. In the second N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.04 Å) and one longer (1.06 Å) N–H bond length. The N–S bond length is 1.82 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one N5+ and one O2- atom. The H–O bond length is 1.70 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is two shorter (1.48 Å) and one longer (1.71 Å) S–O bond length. In the second S2- site, S2- is bonded in a single-bond geometry to one Na1+ and one O2- atom. The S–O bond length is 1.67 Å. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to one N5+ and three O2- atoms. All S–O bond lengths are 1.45 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S2- atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two S2- atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one O2- atom. The O–O bond length is 1.39 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Na1+ and one O2- atom. The O–O bond length is 1.42 Å. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two O2- atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2- atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2- atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2- atom.
DOI: 10.17188/1728884
title: Materials Data on LiFe2(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: 10.17188/1728885
title: Materials Data on La2MgNiO6 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: 10.17188/1728886
title: Materials Data on Sn2Pd2Au by Materials Project

description: Pd2AuSn2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to three equivalent Au and five Sn atoms. All Pd–Au bond lengths are 2.97 Å. There are a spread of Pd–Sn bond distances ranging from 2.66–2.90 Å. In the second Pd site, Pd is bonded in a distorted body-centered cubic geometry to two equivalent Au and six Sn atoms. There are one shorter (2.79 Å) and one longer (2.91 Å) Pd–Au bond lengths. There are three shorter (2.81 Å) and three longer (2.96 Å) Pd–Sn bond lengths. Au is bonded in a 11-coordinate geometry to five Pd and six Sn atoms. There are three shorter (2.97 Å) and three longer (3.23 Å) Au–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to five Pd and three equivalent Au atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Pd and three equivalent Au atoms.
DOI: 10.17188/1728887
title: Materials Data on BiSbTe3 by Materials Project

description: BiSbTe3 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three BiSbTe3 sheets oriented in the (0, 0, 1) direction. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (3.08 Å) and three longer (3.28 Å) Bi–Te bond lengths. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with three equivalent BiTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (3.03 Å) and three longer (3.21 Å) Sb–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Bi3+ and three equivalent Sb3+ atoms to form edge-sharing TeBi3Sb3 octahedra. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Sb3+ atoms.
DOI: 10.17188/1728888
title: Materials Data on TmSe2 by Materials Project

description: TmSe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tm3+ is bonded in a 9-coordinate geometry to nine Se+1.50- atoms. There are a spread of Tm–Se bond distances ranging from 2.92–3.03 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 8-coordinate geometry to four equivalent Tm3+ and four equivalent Se+1.50- atoms. All Se–Se bond lengths are 2.86 Å. In the second Se+1.50- site, Se+1.50- is bonded to five equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing SeTm5 trigonal bipyramids.
DOI: 10.17188/1728889
title: Materials Data on Nd2Tc2O7 by Materials Project

description: Nd2Tc2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.28 Å) and six longer (2.57 Å) Nd–O bond lengths. Tc4+ is bonded to six equivalent O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Tc–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Tc4+ atoms to form a mixture of distorted corner and edge-sharing ONd2Tc2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra.
DOI: 10.17188/1728890
title: Materials Data on Ca(BO5)2 by Materials Project

description: Ca(BO5)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.86 Å. B is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.43–1.47 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ca and one B atom. In the second O site, O is bonded in a 2-coordinate geometry to one Ca and one B atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ca, one B, and one O atom. The O–O bond length is 1.48 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ca, one B, and one O atom. The O–O bond length is 1.44 Å. In the fifth O site, O is bonded in a water-like geometry to two O atoms.
DOI: 10.17188/1728892
title: Materials Data on LiV3O4 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: 10.17188/1728893
title: Materials Data on Cr4OF11 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: 10.17188/1728894
title: Materials Data on Ca2Al3O8 by Materials Project

description: Ca2Al3O8 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.29 Å) and three longer (2.57 Å) Ca–O bond lengths. Al is bonded to four equivalent O atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.77 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent Ca atoms. In the second O site, O is bonded in a trigonal planar geometry to one Ca and two equivalent Al atoms.
DOI: 10.17188/1728895
title: Materials Data on CsTi5Se8 by Materials Project

description: CsTi5Se8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are four shorter (3.66 Å) and six longer (3.67 Å) Cs–Se bond lengths. There are three inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.58 Å) and four longer (2.63 Å) Ti–Se bond lengths. In the second Ti3+ site, Ti3+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–Se bond distances ranging from 2.48–2.77 Å. In the third Ti3+ site, Ti3+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–Se bond distances ranging from 2.51–2.66 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Ti3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Ti3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three equivalent Ti3+ atoms. In the fourth Se2- site, Se2- is bonded to five Ti3+ atoms to form distorted edge-sharing SeTi5 square pyramids.
DOI: 10.17188/1728896
title: Materials Data on K2U(WO5)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