cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1739336
title: Materials Data on K3Ru by Materials Project

description: K3Ru is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Ru atoms to form distorted KK4Ru4 tetrahedra that share corners with eight equivalent KK8Ru4 cuboctahedra, corners with eight equivalent KK4Ru4 tetrahedra, edges with four equivalent KK8Ru4 cuboctahedra, edges with twelve equivalent KK4Ru4 tetrahedra, and faces with six equivalent KK4Ru4 tetrahedra. All K–K bond lengths are 3.69 Å. All K–Ru bond lengths are 3.69 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Ru atoms to form KK8Ru4 cuboctahedra that share corners with four equivalent KK8Ru4 cuboctahedra, corners with sixteen equivalent KK4Ru4 tetrahedra, edges with eight equivalent KK8Ru4 cuboctahedra, edges with eight equivalent KK4Ru4 tetrahedra, and faces with four equivalent KK8Ru4 cuboctahedra. All K–Ru bond lengths are 4.18 Å. Ru is bonded in a body-centered cubic geometry to twelve K atoms.
DOI: 10.17188/1739337
title: Materials Data on Nb2Co3(PO7)4 by Materials Project

description: Nb2Co3(PO7)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nb is bonded to six O atoms to form NbO6 octahedra that share a cornercorner with one CoO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Nb–O bond distances ranging from 1.83–2.12 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Co–O bond distances ranging from 1.75–1.92 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.73–1.94 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent NbO6 octahedra and corners with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 33–50°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–52°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Co and one P atom. In the second O site, O is bonded in a single-bond geometry to one Co atom. In the third O site, O is bonded in a single-bond geometry to one Co atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one Co atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Nb and one Co atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Co and one P atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Co and one P atom. In the eleventh O site, O is bonded in a single-bond geometry to one Co atom. In the twelfth O site, O is bonded in a single-bond geometry to one Co atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the fourteenth O site, O is bonded in a linear geometry to one Nb and one P atom.
DOI: 10.17188/1739338
title: Materials Data on Yb(Mo3Se4)2 by Materials Project

description: Yb(Mo3Se4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Yb3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.87 Å) and six longer (3.17 Å) Yb–Se bond lengths. Mo+2.17+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Yb3+ and three equivalent Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Yb3+ and four equivalent Mo+2.17+ atoms.
DOI: 10.17188/1739339
title: Materials Data on BeFe2P by Materials Project

description: BeFe2P crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeFe2P ribbons oriented in the (0, 1, 0) direction. Be is bonded in a linear geometry to two equivalent Fe atoms. Both Be–Fe bond lengths are 2.28 Å. Fe is bonded in a linear geometry to one Be and one P atom. The Fe–P bond length is 2.15 Å. P is bonded in a linear geometry to two equivalent Fe atoms.
DOI: 10.17188/1739340
title: Materials Data on Li3MnBPO7 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: 10.17188/1739341
title: Materials Data on SmCoGe2 by Materials Project

description: SmCoGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to four equivalent Co and ten Ge atoms. All Sm–Co bond lengths are 3.24 Å. There are a spread of Sm–Ge bond distances ranging from 3.15–3.30 Å. Co is bonded in a 5-coordinate geometry to four equivalent Sm and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.27–2.39 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Sm, one Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.60 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Co atoms.
DOI: 10.17188/1739343
title: Materials Data on IBr2 by Materials Project

description: IBr2 is Cyanogen Chloride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is zero-dimensional and consists of two IBr2 clusters. I is bonded in a linear geometry to two equivalent Br atoms. Both I–Br bond lengths are 2.65 Å. Br is bonded in a single-bond geometry to one I atom.
DOI: 10.17188/1739344
title: Materials Data on Hf2Al3C5 by Materials Project

description: Hf2Al3C5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf4+ is bonded to six C+3.40- atoms to form HfC6 octahedra that share corners with three equivalent HfC6 octahedra, corners with three equivalent AlC6 octahedra, edges with three equivalent AlC6 octahedra, and edges with nine equivalent HfC6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. All Hf–C bond lengths are 2.31 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six C+3.40- atoms to form AlC6 octahedra that share corners with three equivalent HfC6 octahedra, edges with three equivalent HfC6 octahedra, and edges with six equivalent AlC6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three shorter (2.11 Å) and three longer (2.40 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six equivalent C+3.40- atoms. All Al–C bond lengths are 2.03 Å. There are three inequivalent C+3.40- sites. In the first C+3.40- site, C+3.40- is bonded in a 7-coordinate geometry to six Al3+ and one C+3.40- atom. The C–C bond length is 1.64 Å. In the second C+3.40- site, C+3.40- is bonded to three equivalent Hf4+ and three equivalent Al3+ atoms to form a mixture of corner and edge-sharing CHf3Al3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C+3.40- site, C+3.40- is bonded to six equivalent Hf4+ atoms to form CHf6 octahedra that share corners with six equivalent CHf3Al3 octahedra and edges with twelve CHf6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1739345
title: Materials Data on Pr3Y by Materials Project

description: Pr3Y is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr is bonded to eight equivalent Pr and four equivalent Y atoms to form PrPr8Y4 cuboctahedra that share corners with twelve equivalent PrPr8Y4 cuboctahedra, edges with eight equivalent YPr12 cuboctahedra, edges with sixteen equivalent PrPr8Y4 cuboctahedra, faces with four equivalent YPr12 cuboctahedra, and faces with fourteen equivalent PrPr8Y4 cuboctahedra. All Pr–Pr bond lengths are 3.68 Å. All Pr–Y bond lengths are 3.68 Å. Y is bonded to twelve equivalent Pr atoms to form YPr12 cuboctahedra that share corners with twelve equivalent YPr12 cuboctahedra, edges with twenty-four equivalent PrPr8Y4 cuboctahedra, faces with six equivalent YPr12 cuboctahedra, and faces with twelve equivalent PrPr8Y4 cuboctahedra.
DOI: 10.17188/1739346
title: Materials Data on SnH18W3C4(NO2)6 by Materials Project

description: (W3SnO11)2(CH3)4(CN3H6)4O2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of sixteen guanidinium molecules; sixteen methane molecules; eight water molecules; and two W3SnO11 ribbons oriented in the (1, 0, 1) direction. In each W3SnO11 ribbon, there are three inequivalent W+4.67+ sites. In the first W+4.67+ site, W+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.77–2.28 Å. In the second W+4.67+ site, W+4.67+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.79–2.25 Å. In the third W+4.67+ site, W+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.77–2.40 Å. Sn2+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.03–2.28 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one W+4.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one W+4.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one W+4.67+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+4.67+ and one Sn2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one W+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W+4.67+ and one Sn2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two W+4.67+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two W+4.67+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two W+4.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W+4.67+ and one Sn2+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four W+4.67+ atoms.
DOI: 10.17188/1739347
title: Materials Data on Rb2TlAgI6 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: 10.17188/1739348
title: Materials Data on CrTe(WO6)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: 10.17188/1739349
title: Materials Data on Sr2MgOsO6 by Materials Project

description: Sr2MgOsO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent OsO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.94 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. All Mg–O bond lengths are 2.05 Å. Os6+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There is four shorter (1.93 Å) and two longer (1.94 Å) Os–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Mg2+, and one Os6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Mg2+, and one Os6+ atom.
DOI: 10.17188/1739350
title: Materials Data on K2Ho4Cu4S9 by Materials Project

description: K2Ho4Cu4S9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.16–3.81 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with five equivalent HoS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–36°. There are a spread of Ho–S bond distances ranging from 2.67–2.81 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share a cornercorner with one HoS6 octahedra, corners with four equivalent CuS4 tetrahedra, edges with four equivalent HoS6 octahedra, and edges with five CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Ho–S bond distances ranging from 2.68–2.78 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one HoS6 octahedra, corners with four CuS4 tetrahedra, and edges with four HoS6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (2.35 Å) and one longer (2.47 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent HoS6 octahedra, corners with four CuS4 tetrahedra, edges with three equivalent HoS6 octahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–60°. There are a spread of Cu–S bond distances ranging from 2.34–2.54 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+, two Ho3+, and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to two equivalent K1+, two equivalent Ho3+, and three Cu1+ atoms. In the third S2- site, S2- is bonded to two equivalent K1+, three equivalent Ho3+, and one Cu1+ atom to form distorted SK2Ho3Cu octahedra that share corners with two equivalent SKHo3Cu2 octahedra and edges with four equivalent SK2Ho3Cu octahedra. The corner-sharing octahedral tilt angles are 41°. In the fourth S2- site, S2- is bonded to one K1+, three equivalent Ho3+, and two equivalent Cu1+ atoms to form distorted SKHo3Cu2 octahedra that share corners with two equivalent SK2Ho3Cu octahedra and edges with four equivalent SKHo3Cu2 octahedra. The corner-sharing octahedral tilt angles are 41°. In the fifth S2- site, S2- is bonded in a distorted square co-planar geometry to two equivalent K1+ and four equivalent Ho3+ atoms.
DOI: 10.17188/1739351
title: Materials Data on LiFe(PO3)4 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: 10.17188/1739352
title: Materials Data on Ni5O11 by Materials Project

description: Ni5O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six O atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–1.90 Å. In the second Ni site, Ni is bonded to six O atoms to form edge-sharing NiO6 octahedra. There is four shorter (1.88 Å) and two longer (1.89 Å) Ni–O bond length. In the third Ni site, Ni is bonded to six O atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.05 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ni atoms. In the second O site, O is bonded in a distorted T-shaped geometry to three Ni atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ni atoms. In the fourth O site, O is bonded in a distorted T-shaped geometry to three Ni atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to three Ni and one O atom. The O–O bond length is 1.66 Å. In the sixth O site, O is bonded in a linear geometry to two equivalent O atoms.
DOI: 10.17188/1739353
title: Materials Data on CaBiAu2 by Materials Project

description: CaAu2Bi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaAu2Bi ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Au atoms. Both Ca–Au bond lengths are 2.73 Å. Au is bonded in a linear geometry to one Ca and one Bi atom. The Au–Bi bond length is 2.81 Å. Bi is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1739354
title: Materials Data on Ca3V2O8 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: 10.17188/1739355
title: Materials Data on Cs2ScInF6 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: 10.17188/1739356
title: Materials Data on AgSnSe2 by Materials Project

description: AgSnSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ag1+ is bonded to six equivalent Se2- atoms to form AgSe6 octahedra that share corners with six equivalent SnSe6 octahedra, edges with six equivalent AgSe6 octahedra, and edges with six equivalent SnSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ag–Se bond lengths are 2.85 Å. Sn3+ is bonded to six equivalent Se2- atoms to form SnSe6 octahedra that share corners with six equivalent AgSe6 octahedra, edges with six equivalent AgSe6 octahedra, and edges with six equivalent SnSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sn–Se bond lengths are 2.89 Å. Se2- is bonded to three equivalent Ag1+ and three equivalent Sn3+ atoms to form a mixture of edge and corner-sharing SeAg3Sn3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1739357
title: Materials Data on Pr6Cu8P8O3 by Materials Project

description: Pr6Cu8P8O3 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 3-coordinate geometry to four equivalent P3- and three O2- atoms. There are two shorter (3.15 Å) and two longer (3.25 Å) Pr–P bond lengths. There are one shorter (2.31 Å) and two longer (2.40 Å) Pr–O bond lengths. In the second Pr3+ site, Pr3+ is bonded to eight equivalent P3- atoms to form PrP8 hexagonal bipyramids that share corners with sixteen CuP4 tetrahedra, edges with four equivalent PrP8 hexagonal bipyramids, edges with eight CuP4 tetrahedra, and faces with four equivalent PrP8 hexagonal bipyramids. There are four shorter (3.04 Å) and four longer (3.05 Å) Pr–P bond lengths. There are four inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four equivalent PrP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with two equivalent PrP8 hexagonal bipyramids, and edges with four CuP4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.42 Å) Cu–P bond lengths. In the second Cu+1.50+ site, Cu+1.50+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four equivalent PrP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with two equivalent PrP8 hexagonal bipyramids, and edges with four CuP4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.41 Å) Cu–P bond lengths. In the third Cu+1.50+ site, Cu+1.50+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four equivalent PrP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with two equivalent PrP8 hexagonal bipyramids, and edges with four CuP4 tetrahedra. There are two shorter (2.36 Å) and two longer (2.42 Å) Cu–P bond lengths. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four equivalent PrP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with two equivalent PrP8 hexagonal bipyramids, and edges with four CuP4 tetrahedra. There are two shorter (2.36 Å) and two longer (2.42 Å) Cu–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Pr3+, four Cu+1.50+, and one P3- atom. The P–P bond length is 2.29 Å. In the second P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four Cu+1.50+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Pr3+ atoms to form edge-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Pr3+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra.
DOI: 10.17188/1739358
title: Materials Data on LiTiCoO4 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