cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1653839
title: Materials Data on Hf2AlRe 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: 10.17188/1653840
title: Materials Data on P2S3 by Materials Project

description: P2S3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of one P2S3 sheet oriented in the (0, 0, 1) direction. P3+ is bonded in a distorted L-shaped geometry to three S2- atoms. There are one shorter (2.13 Å) and two longer (2.15 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two equivalent P3+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent P3+ atoms.
DOI: 10.17188/1653841
title: Materials Data on LaAlNi4 by Materials Project

description: LaNi4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Al atoms. There are a spread of La–Ni bond distances ranging from 2.83–3.21 Å. All La–Al bond lengths are 3.28 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La, four equivalent Ni, and two equivalent Al atoms. All Ni–Ni bond lengths are 2.50 Å. Both Ni–Al bond lengths are 2.47 Å. In the second Ni site, Ni is bonded to four equivalent La, six Ni, and two equivalent Al atoms to form a mixture of distorted face, edge, and corner-sharing NiLa4Al2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.58 Å. Both Ni–Al bond lengths are 2.49 Å. Al is bonded in a 12-coordinate geometry to four equivalent La and eight Ni atoms.
DOI: 10.17188/1653842
title: Materials Data on Zn3CoS4 by Materials Project

description: CoZn3S4 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Co2+ is bonded to four equivalent S2- atoms to form CoS4 tetrahedra that share corners with four equivalent CoS4 tetrahedra and corners with eight equivalent ZnS4 tetrahedra. All Co–S bond lengths are 2.30 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent CoS4 tetrahedra and corners with eight ZnS4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.36 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.35 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Co2+ and two equivalent Zn2+ atoms to form corner-sharing SZn2Co2 tetrahedra.
DOI: 10.17188/1653843
title: Materials Data on EuTiNbBi2O9 by Materials Project

description: EuTiNbBi2O9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.42–2.62 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–35°. There are a spread of Ti–O bond distances ranging from 1.81–2.26 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–35°. There are a spread of Nb–O bond distances ranging from 1.89–2.21 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–3.07 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.81 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Eu3+, one Ti4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Ti4+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu3+, one Ti4+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu3+, one Ti4+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and three Bi3+ atoms.
DOI: 10.17188/1653844
title: Materials Data on SnO2 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: 10.17188/1653845
title: Materials Data on Li2CrTeO6 by Materials Project

description: Li2CrTeO6 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.40 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.38 Å. Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There is three shorter (1.94 Å) and three longer (1.98 Å) Cr–O bond length. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Te–O bond distances ranging from 1.93–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr6+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr6+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr6+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr6+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr6+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr6+, and one Te4+ atom.
DOI: 10.17188/1653846
title: Materials Data on CaAgSn by Materials Project

description: CaAgSn crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six Ag and six Sn atoms to form a mixture of distorted face and edge-sharing CaAg6Sn6 cuboctahedra. There are three shorter (3.23 Å) and three longer (3.32 Å) Ca–Ag bond lengths. There are three shorter (3.38 Å) and three longer (3.46 Å) Ca–Sn bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six Ag and six Sn atoms. There are three shorter (3.49 Å) and three longer (3.51 Å) Ca–Ag bond lengths. There are three shorter (3.23 Å) and three longer (3.25 Å) Ca–Sn bond lengths. In the third Ca site, Ca is bonded to six Ag and six Sn atoms to form a mixture of distorted face and edge-sharing CaAg6Sn6 cuboctahedra. There are three shorter (3.21 Å) and three longer (3.41 Å) Ca–Ag bond lengths. There are three shorter (3.34 Å) and three longer (3.48 Å) Ca–Sn bond lengths. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 9-coordinate geometry to six Ca and three equivalent Sn atoms. All Ag–Sn bond lengths are 2.81 Å. In the second Ag site, Ag is bonded in a 9-coordinate geometry to six Ca and four Sn atoms. There are three shorter (2.84 Å) and one longer (3.48 Å) Ag–Sn bond lengths. In the third Ag site, Ag is bonded in a 10-coordinate geometry to six Ca and four Sn atoms. There are three shorter (2.85 Å) and one longer (3.39 Å) Ag–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six Ca, three equivalent Ag, and one Sn atom. The Sn–Sn bond length is 3.25 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six Ca, three equivalent Ag, and one Sn atom. In the third Sn site, Sn is bonded in a 11-coordinate geometry to six Ca and five Ag atoms.
DOI: 10.17188/1653847
title: Materials Data on LiMg2H7Os by Materials Project

description: LiMg2OsH7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent H+0.43- atoms. All Li–H bond lengths are 2.15 Å. Mg2+ is bonded in a distorted single-bond geometry to ten H+0.43- atoms. There are a spread of Mg–H bond distances ranging from 1.88–2.37 Å. Os2- is bonded in an octahedral geometry to six equivalent H+0.43- atoms. All Os–H bond lengths are 1.71 Å. There are two inequivalent H+0.43- sites. In the first H+0.43- site, H+0.43- is bonded in a linear geometry to two equivalent Mg2+ atoms. In the second H+0.43- site, H+0.43- is bonded to one Li1+, three equivalent Mg2+, and one Os2- atom to form a mixture of distorted corner, edge, and face-sharing HLiMg3Os square pyramids.
DOI: 10.17188/1653848
title: Materials Data on Ca2MgN2 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: 10.13011/m3-13da-my32
title: Parallel training of electrochemical random-access memory
DOI: 10.17188/1653850
title: Materials Data on KLiMoO5 by Materials Project

description: KLiMoO5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.64–3.22 Å. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Mo atom. In the second O site, O is bonded in a bent 120 degrees geometry to one K, one Li, and one Mo atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Li atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one Li, and one Mo atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent K, one Li, and one Mo atom.
DOI: 10.17188/1653851
title: Materials Data on KRb2W(OF)3 by Materials Project

description: Rb2KWO3F3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Rb1+ is bonded to six O2- and six F1- atoms to form distorted RbO6F6 cuboctahedra that share corners with twelve equivalent RbO6F6 cuboctahedra, faces with six equivalent RbO6F6 cuboctahedra, faces with four equivalent KO3F3 octahedra, and faces with four equivalent WO3F3 octahedra. There are a spread of Rb–O bond distances ranging from 3.12–3.44 Å. There are a spread of Rb–F bond distances ranging from 3.20–3.29 Å. K1+ is bonded to three O2- and three F1- atoms to form KO3F3 octahedra that share corners with six equivalent WO3F3 octahedra and faces with eight equivalent RbO6F6 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are one shorter (2.67 Å) and two longer (2.69 Å) K–O bond lengths. There are two shorter (2.56 Å) and one longer (2.58 Å) K–F bond lengths. W6+ is bonded to three O2- and three F1- atoms to form WO3F3 octahedra that share corners with six equivalent KO3F3 octahedra and faces with eight equivalent RbO6F6 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There is one shorter (1.81 Å) and two longer (1.86 Å) W–O bond length. There are two shorter (2.01 Å) and one longer (2.17 Å) W–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Rb1+, one K1+, and one W6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Rb1+, one K1+, and one W6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one K1+, and one W6+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one K1+, and one W6+ atom.
DOI: 10.17188/1653852
title: Materials Data on Sr(SiPt)2 by Materials Project

description: Sr(PtSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Sr–Si bond lengths are 3.36 Å. Pt3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Pt–Si bond lengths are 2.44 Å. Si4- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and four equivalent Pt3+ atoms.
DOI: 10.17188/1653854
title: Materials Data on Mn3ReO6 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: 10.17188/1653855
title: Materials Data on Co5NiS8 by Materials Project

description: Co5NiS8 is Spinel-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with three equivalent CoS4 tetrahedra, corners with three equivalent NiS4 tetrahedra, and edges with six equivalent CoS6 octahedra. There are three shorter (2.24 Å) and three longer (2.26 Å) Co–S bond lengths. In the second Co+2.80+ site, Co+2.80+ is bonded to four equivalent S2- atoms to form corner-sharing CoS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Co–S bond lengths are 2.13 Å. Ni2+ is bonded to four equivalent S2- atoms to form NiS4 tetrahedra that share corners with twelve equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–S bond lengths are 2.16 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Co+2.80+ and one Ni2+ atom to form a mixture of distorted corner and edge-sharing SCo3Ni trigonal pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.80+ atoms.
DOI: 10.17188/1653857
title: Materials Data on ZrCu2Ag by Materials Project

description: ZrAgCu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrAgCu2 ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to two equivalent Cu atoms. Both Zr–Cu bond lengths are 2.55 Å. Ag is bonded in a linear geometry to two equivalent Cu atoms. Both Ag–Cu bond lengths are 2.50 Å. Cu is bonded in a linear geometry to one Zr and one Ag atom.
DOI: 10.17188/1653858
title: Materials Data on Rb2LiMoF6 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: 10.17188/1653860
title: Materials Data on CuH14C4(NO2)4 by Materials Project

description: Cu(HCOO)2(CO(NH2)2)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four urea molecules; four water molecules; and one Cu(HCOO)2 sheet oriented in the (0, 0, 1) direction. In the Cu(HCOO)2 sheet, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.97 Å. C3+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one C3+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C3+ atom.
DOI: 10.17188/1653861
title: Materials Data on NaNbO3 by Materials Project

description: NaNbO3 is (Cubic) Perovskite-like structured and crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.75–2.93 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.79–2.88 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.72–2.96 Å. In the fourth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.75–2.95 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Nb–O bond distances ranging from 1.90–2.13 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Nb–O bond distances ranging from 1.92–2.11 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two Nb5+ atoms.
DOI: 10.17188/1653862
title: Materials Data on KMoN2 by Materials Project

description: KMoN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.88–3.16 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.92–3.37 Å. There are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to four N3- atoms to form corner-sharing MoN4 tetrahedra. There are a spread of Mo–N bond distances ranging from 1.89–1.92 Å. In the second Mo5+ site, Mo5+ is bonded to four N3- atoms to form corner-sharing MoN4 tetrahedra. There is three shorter (1.90 Å) and one longer (1.91 Å) Mo–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Mo5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two K1+ and two Mo5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Mo5+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Mo5+ atoms.
DOI: 10.17188/1653863
title: Materials Data on CrN3O4 by Materials Project

description: (CrN3O4)4(Cr(NO2)2)2N2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ammonia molecules, four Cr(NO2)2 clusters, and eight CrN3O4 clusters. In each Cr(NO2)2 cluster, Cr3+ is bonded in a 6-coordinate geometry to two N+1.67+ and four O2- atoms. There is one shorter (1.56 Å) and one longer (1.85 Å) Cr–N bond length. All Cr–O bond lengths are 2.00 Å. There are two inequivalent N+1.67+ sites. In the first N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one Cr3+ atom. In the second N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one Cr3+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cr3+ and one O2- atom. The O–O bond length is 1.32 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cr3+ and one O2- atom. In each CrN3O4 cluster, Cr3+ is bonded in a pentagonal bipyramidal geometry to three N+1.67+ and four O2- atoms. There are a spread of Cr–N bond distances ranging from 1.78–1.87 Å. There are a spread of Cr–O bond distances ranging from 2.06–2.12 Å. There are three inequivalent N+1.67+ sites. In the first N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one Cr3+ atom. In the second N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one Cr3+ atom. In the third N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to one Cr3+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and one O2- atom. The O–O bond length is 1.30 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and one O2- atom. The O–O bond length is 1.30 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and one O2- atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and one O2- atom.
DOI: 10.17188/1653864
title: Materials Data on TiCrCuS4 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