cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1666479
title: Materials Data on BaGe3Ir by Materials Project

description: BaIrGe3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to five equivalent Ir and twelve Ge atoms. There are one shorter (3.61 Å) and four longer (3.62 Å) Ba–Ir bond lengths. There are a spread of Ba–Ge bond distances ranging from 3.38–3.48 Å. Ir is bonded in a 5-coordinate geometry to five equivalent Ba and five Ge atoms. There are one shorter (2.48 Å) and four longer (2.53 Å) Ir–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to four equivalent Ba, one Ir, and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.84 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Ba, two equivalent Ir, and two equivalent Ge atoms.
DOI: 10.17188/1666480
title: Materials Data on NbMo2W by Materials Project

description: NbWMo2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbWMo2 ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to two equivalent Mo atoms. Both Nb–Mo bond lengths are 2.30 Å. W is bonded in a linear geometry to two equivalent Mo atoms. Both W–Mo bond lengths are 2.30 Å. Mo is bonded in a linear geometry to one Nb and one W atom.
DOI: 10.17188/1666482
title: Materials Data on TaNbRe2 by Materials Project

description: TaNbRe2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaNbRe2 ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent Re atoms. Both Ta–Re bond lengths are 2.30 Å. Nb is bonded in a linear geometry to two equivalent Re atoms. Both Nb–Re bond lengths are 2.29 Å. Re is bonded in a linear geometry to one Ta and one Nb atom.
DOI: 10.17188/1666484
title: Materials Data on Mn2VSn by Materials Project

description: VMn2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to eight equivalent Mn and six equivalent Sn atoms. All V–Mn bond lengths are 2.61 Å. All V–Sn bond lengths are 3.01 Å. Mn is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Sn atoms. All Mn–Sn bond lengths are 2.61 Å. Sn is bonded in a body-centered cubic geometry to six equivalent V and eight equivalent Mn atoms.
DOI: 10.17188/1666485
title: Materials Data on Be4NiGe by Materials Project

description: Be4NiGe is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Be is bonded to six equivalent Be, three equivalent Ni, and three equivalent Ge atoms to form a mixture of edge, face, and corner-sharing BeBe6Ni3Ge3 cuboctahedra. There are three shorter (2.14 Å) and three longer (2.20 Å) Be–Be bond lengths. All Be–Ni bond lengths are 2.54 Å. All Be–Ge bond lengths are 2.55 Å. Ni is bonded in a 12-coordinate geometry to twelve equivalent Be and four equivalent Ge atoms. All Ni–Ge bond lengths are 2.66 Å. Ge is bonded in a 12-coordinate geometry to twelve equivalent Be and four equivalent Ni atoms.
DOI: 10.17188/1666487
title: Materials Data on Nb5Ga3 by Materials Project

description: Nb5Ga3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 8-coordinate geometry to two equivalent Nb and six equivalent Ga atoms. Both Nb–Nb bond lengths are 2.65 Å. All Nb–Ga bond lengths are 2.74 Å. In the second Nb site, Nb is bonded in a 5-coordinate geometry to five equivalent Ga atoms. There are a spread of Nb–Ga bond distances ranging from 2.69–2.90 Å. Ga is bonded in a 9-coordinate geometry to nine Nb atoms.
DOI: 10.17188/1666488
title: Materials Data on CrTcO3 by Materials Project

description: CrTcO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cr3+ is bonded to twelve equivalent O2- atoms to form CrO12 cuboctahedra that share corners with twelve equivalent CrO12 cuboctahedra, faces with six equivalent CrO12 cuboctahedra, and faces with eight equivalent TcO6 octahedra. All Cr–O bond lengths are 2.75 Å. Tc3+ is bonded to six equivalent O2- atoms to form TcO6 octahedra that share corners with six equivalent TcO6 octahedra and faces with eight equivalent CrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tc–O bond lengths are 1.95 Å. O2- is bonded in a distorted linear geometry to four equivalent Cr3+ and two equivalent Tc3+ atoms.
DOI: 10.17188/1666489
title: Materials Data on H10C5NO6 by Materials Project

description: (CH3)2NH2H2(CO2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two dimethylazanium molecules and two schembl8604015 molecules.
DOI: 10.17188/1666490
title: Materials Data on TmCuTe2 by Materials Project

description: TmCuTe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Tm3+ is bonded to six equivalent Te2- atoms to form TmTe6 octahedra that share corners with twelve equivalent CuTe6 octahedra, edges with six equivalent TmTe6 octahedra, and faces with two equivalent CuTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Tm–Te bond lengths are 3.04 Å. Cu1+ is bonded to six equivalent Te2- atoms to form CuTe6 octahedra that share corners with twelve equivalent TmTe6 octahedra, edges with six equivalent CuTe6 octahedra, and faces with two equivalent TmTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Cu–Te bond lengths are 2.86 Å. Te2- is bonded in a 6-coordinate geometry to three equivalent Tm3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1666491
title: Materials Data on CsLaH4(SO4)2 by Materials Project

description: CsLaH4(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CsLaH4(SO4)2 sheets oriented in the (0, 1, 0) direction. Cs1+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (3.08 Å) and one longer (3.27 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.14–3.49 Å. La3+ is bonded in a 6-coordinate geometry to three H1+ and six O2- atoms. There are a spread of La–H bond distances ranging from 2.92–3.02 Å. There are a spread of La–O bond distances ranging from 2.37–2.57 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one La3+ atom. In the second H1+ site, H1+ is bonded in a distorted water-like geometry to one Cs1+ and one La3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one La3+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ atom. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the second S4+ site, S4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.44 Å) and three longer (1.52 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one La3+, and one S4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one La3+, and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one La3+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one La3+, and one S4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom.
DOI: 10.17188/1666492
title: Materials Data on Ba6Yb6Al13Si11N29O13 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: 10.17188/1666493
title: Materials Data on DyPa by Materials Project

description: PaDy crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pa is bonded to six equivalent Pa and six equivalent Dy atoms to form PaDy6Pa6 cuboctahedra that share corners with eighteen equivalent PaDy6Pa6 cuboctahedra, edges with six equivalent PaDy6Pa6 cuboctahedra, edges with twelve equivalent DyDy6Pa6 cuboctahedra, faces with eight equivalent PaDy6Pa6 cuboctahedra, and faces with twelve equivalent DyDy6Pa6 cuboctahedra. All Pa–Pa bond lengths are 3.30 Å. All Pa–Dy bond lengths are 3.46 Å. Dy is bonded to six equivalent Pa and six equivalent Dy atoms to form DyDy6Pa6 cuboctahedra that share corners with eighteen equivalent DyDy6Pa6 cuboctahedra, edges with six equivalent DyDy6Pa6 cuboctahedra, edges with twelve equivalent PaDy6Pa6 cuboctahedra, faces with eight equivalent DyDy6Pa6 cuboctahedra, and faces with twelve equivalent PaDy6Pa6 cuboctahedra. All Dy–Dy bond lengths are 3.30 Å.
DOI: 10.17188/1666494
title: Materials Data on GaAgS2 by Materials Project

description: AgGaS2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are one shorter (2.43 Å) and three longer (2.75 Å) Ag–S bond lengths. Ga3+ is bonded to six S2- atoms to form edge-sharing GaS6 octahedra. There are three shorter (2.44 Å) and three longer (2.54 Å) Ga–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ag1+ and three equivalent Ga3+ atoms to form distorted corner-sharing SGa3Ag trigonal pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ag1+ and three equivalent Ga3+ atoms.
DOI: 10.17188/1666495
title: Materials Data on Mn3Cr2Sb3O16 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: 10.17188/1666496
title: Materials Data on K6Sn2S7 by Materials Project

description: K6Sn2S7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.17–3.59 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.73 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.12–3.68 Å. In the fourth K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with two equivalent KS6 octahedra, a cornercorner with one SnS4 tetrahedra, and edges with three SnS4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of K–S bond distances ranging from 3.20–3.37 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of K–S bond distances ranging from 3.20–3.60 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.81 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one KS6 octahedra, a cornercorner with one SnS4 tetrahedra, and an edgeedge with one KS6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Sn–S bond distances ranging from 2.38–2.50 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one SnS4 tetrahedra and edges with two equivalent KS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.38–2.52 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four K1+ and two Sn4+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 7-coordinate geometry to six K1+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five K1+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five K1+ and one Sn4+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five K1+ and one Sn4+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one Sn4+ atom.
DOI: 10.17188/1666497
title: Materials Data on Ce4Mg by Materials Project

description: MgCe4 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of two MgCe4 frameworks. Mg is bonded in a tetrahedral geometry to four equivalent Ce atoms. All Mg–Ce bond lengths are 3.07 Å. Ce is bonded in a 1-coordinate geometry to one Mg and three equivalent Ce atoms. All Ce–Ce bond lengths are 2.77 Å.
DOI: 10.17188/1666499
title: Materials Data on MnSiH12(OF)6 by Materials Project

description: Mn(H2O)6SiF6 crystallizes in the trigonal P-3 space group. The structure is zero-dimensional and consists of three manganese hexahydrate molecules and three SiF6 clusters. In each SiF6 cluster, Si4+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Si–F bond lengths are 1.73 Å. F1- is bonded in a single-bond geometry to one Si4+ atom.
DOI: 10.17188/1666503
title: Materials Data on Gd(Mg4Al3)4 by Materials Project

description: Gd(Mg4Al3)4 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to five Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.35 Å. There are a spread of Mg–Al bond distances ranging from 3.05–3.12 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to three equivalent Mg, one Gd, and twelve Al atoms. The Mg–Gd bond length is 3.33 Å. There are a spread of Mg–Al bond distances ranging from 3.13–3.23 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to seven Mg, one Gd, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.28 Å. The Mg–Gd bond length is 3.57 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.24 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to seven Mg, one Gd, and five Al atoms. There are two shorter (3.11 Å) and two longer (3.15 Å) Mg–Mg bond lengths. The Mg–Gd bond length is 3.10 Å. There are a spread of Mg–Al bond distances ranging from 2.83–3.16 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Al bond distances ranging from 2.96–3.32 Å. Gd is bonded in a 12-coordinate geometry to seven Mg and nine Al atoms. There are three shorter (3.19 Å) and six longer (3.22 Å) Gd–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to eight Mg, one Gd, and three Al atoms. There are one shorter (2.66 Å) and two longer (2.74 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.73 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Gd, and three Al atoms. There are one shorter (2.72 Å) and one longer (2.76 Å) Al–Al bond lengths.
DOI: 10.17188/1666504
title: Materials Data on RbNi2F6 by Materials Project

description: RbNi2F6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Rb1+ is bonded to six F1- atoms to form RbF6 octahedra that share corners with twelve NiF6 octahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are a spread of Rb–F bond distances ranging from 2.93–3.14 Å. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with six equivalent RbF6 octahedra and corners with six NiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–69°. There is two shorter (1.96 Å) and four longer (2.01 Å) Ni–F bond length. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with six equivalent RbF6 octahedra and corners with six NiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. There is four shorter (1.85 Å) and two longer (1.99 Å) Ni–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and two Ni+2.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Rb1+ and two equivalent Ni+2.50+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Rb1+ and two equivalent Ni+2.50+ atoms.
DOI: 10.17188/1666506
title: Materials Data on PH7(NO2)2 by Materials Project

description: N2H5H2PO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four ammonia molecules, four ammonia molecules, and one H2PO4 framework. In the H2PO4 framework, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.46 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom.
DOI: 10.17188/1666508
title: Materials Data on Th2Te2As by Materials Project

description: Th2AsTe2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Th2AsTe2 cluster. Th is bonded in a distorted linear geometry to one As and one Te atom. The Th–As bond length is 2.86 Å. The Th–Te bond length is 3.07 Å. As is bonded in a linear geometry to two equivalent Th atoms. Te is bonded in a distorted single-bond geometry to one Th atom.
DOI: 10.17188/1666511
title: Materials Data on Na4CoO4 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: 10.17188/1666512
title: Materials Data on FeCu2GeSe4 by Materials Project

description: Cu2FeGeSe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Fe2+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent GeSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Fe–Se bond lengths are 2.43 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent GeSe4 tetrahedra. All Cu–Se bond lengths are 2.41 Å. Ge4+ is bonded to four equivalent Se2- atoms to form GeSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Ge–Se bond lengths are 2.49 Å. Se2- is bonded to one Fe2+, two equivalent Cu1+, and one Ge4+ atom to form corner-sharing SeFeCu2Ge tetrahedra.
DOI: 10.17188/1666513
title: Materials Data on LiTiMnO4 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: 10.17188/1666514
title: Materials Data on CeAlGe by Materials Project

description: CeAlGe crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Ce is bonded to six Al and six equivalent Ge atoms to form a mixture of face and edge-sharing CeAl6Ge6 cuboctahedra. There are two shorter (3.25 Å) and four longer (3.26 Å) Ce–Al bond lengths. There are four shorter (3.25 Å) and two longer (3.27 Å) Ce–Ge bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent Ce and three equivalent Ge atoms. There are two shorter (2.46 Å) and one longer (2.47 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent Ce and three equivalent Ge atoms. There are two shorter (3.25 Å) and four longer (3.26 Å) Al–Ce bond lengths. There are two shorter (2.46 Å) and one longer (2.47 Å) Al–Ge bond lengths. In the third Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent Ce and three equivalent Ge atoms. There are two shorter (2.46 Å) and one longer (2.47 Å) Al–Ge bond lengths. Ge is bonded in a distorted trigonal planar geometry to six equivalent Ce and three Al atoms.
DOI: 10.17188/1666515
title: Materials Data on Li24Ti5Cr7O36 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: 10.17188/1666516
title: Materials Data on Ta2CrMo by Materials Project

description: Ta2MoCr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2MoCr ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Mo and one Cr atom. The Ta–Mo bond length is 2.24 Å. The Ta–Cr bond length is 2.45 Å. Mo is bonded in a linear geometry to two equivalent Ta atoms. Cr is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1666518
title: Materials Data on LiNi2O3 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