cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1679147
title: Materials Data on MnCoN2 by Materials Project

description: MnCoN2 is Lavarevi\'{c}ite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mn2+ is bonded to four N3- atoms to form MnN4 tetrahedra that share corners with six equivalent MnN4 tetrahedra and corners with six equivalent CoN4 tetrahedra. There is one shorter (1.76 Å) and three longer (1.85 Å) Mn–N bond length. Co4+ is bonded to four N3- atoms to form CoN4 tetrahedra that share corners with six equivalent MnN4 tetrahedra and corners with six equivalent CoN4 tetrahedra. There is three shorter (1.85 Å) and one longer (1.90 Å) Co–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Mn2+ and three equivalent Co4+ atoms to form corner-sharing NMnCo3 tetrahedra. In the second N3- site, N3- is bonded to three equivalent Mn2+ and one Co4+ atom to form corner-sharing NMn3Co tetrahedra.
DOI: 10.17188/1679148
title: Materials Data on NaSc(SeO3)2 by Materials Project

description: NaSc(SeO3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.57–2.94 Å. Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.73 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Sc3+, and one Se4+ atom. In the fourth O2- site, O2- is bonded to two equivalent Na1+, one Sc3+, and one Se4+ atom to form a mixture of distorted corner and edge-sharing ONa2ScSe tetrahedra.
DOI: 10.17188/1679151
title: Materials Data on Nb4C3 by Materials Project

description: Nb4C3 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Nb4C3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing NbC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.24 Å) and three longer (2.27 Å) Nb–C bond lengths. In the second Nb3+ site, Nb3+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Nb–C bond lengths are 2.17 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb3+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C4- site, C4- is bonded to six equivalent Nb3+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1679152
title: Materials Data on Dy2Al3Co by Materials Project

description: Dy2CoAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to four equivalent Dy, three equivalent Co, and nine equivalent Al atoms. There are one shorter (3.30 Å) and three longer (3.33 Å) Dy–Dy bond lengths. All Dy–Co bond lengths are 3.21 Å. There are three shorter (3.13 Å) and six longer (3.20 Å) Dy–Al bond lengths. Co is bonded to six equivalent Dy and six equivalent Al atoms to form CoDy6Al6 cuboctahedra that share corners with six equivalent CoDy6Al6 cuboctahedra, corners with twelve equivalent AlDy6Al4Co2 cuboctahedra, edges with six equivalent CoDy6Al6 cuboctahedra, and faces with eighteen equivalent AlDy6Al4Co2 cuboctahedra. All Co–Al bond lengths are 2.69 Å. Al is bonded to six equivalent Dy, two equivalent Co, and four equivalent Al atoms to form AlDy6Al4Co2 cuboctahedra that share corners with four equivalent CoDy6Al6 cuboctahedra, corners with fourteen equivalent AlDy6Al4Co2 cuboctahedra, edges with six equivalent AlDy6Al4Co2 cuboctahedra, faces with six equivalent CoDy6Al6 cuboctahedra, and faces with twelve equivalent AlDy6Al4Co2 cuboctahedra. All Al–Al bond lengths are 2.74 Å.
DOI: 10.17188/1679153
title: Materials Data on Sr2Co2O5 by Materials Project

description: Sr2Co2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are eight shorter (2.72 Å) and two longer (2.80 Å) Sr–O bond lengths. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.85 Å) and four longer (2.15 Å) Co–O bond lengths. In the second Co3+ site, Co3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Co–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two Co3+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Co3+ atoms.
DOI: 10.17188/1679154
title: Materials Data on Li2Zn(HCl2)2 by Materials Project

description: Li2ZnCl4H2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of eight dihydrogen molecules and one Li2ZnCl4 framework. In the Li2ZnCl4 framework, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four Cl1- atoms. There are a spread of Li–Cl bond distances ranging from 2.32–2.63 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Li–Cl bond distances ranging from 2.38–2.78 Å. Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.28–2.33 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Li1+ and one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Zn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Zn2+ atom.
DOI: 10.17188/1679156
title: Materials Data on Ge(SbTe2)2 by Materials Project

description: Ge(SbTe2)2 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Ge(SbTe2)2 sheets oriented in the (0, 0, 1) direction. Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with six equivalent GeTe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (2.85 Å) and three longer (3.27 Å) Ge–Te bond lengths. There are two inequivalent Sb2+ sites. In the first Sb2+ site, Sb2+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.01 Å) and three longer (3.20 Å) Sb–Te bond lengths. In the second Sb2+ site, Sb2+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent SbTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with nine SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are three shorter (3.03 Å) and three longer (3.17 Å) Sb–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Sb2+ atoms. In the second Te2- site, Te2- is bonded to six Sb2+ atoms to form TeSb6 octahedra that share corners with three equivalent TeGe3Sb3 octahedra and edges with nine TeSb6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent Sb2+ atoms to form a mixture of edge and corner-sharing TeGe3Sb3 octahedra. The corner-sharing octahedral tilt angles are 4°. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ge4+ atoms.
DOI: 10.17188/1679158
title: Materials Data on Cs(TeO3)2 by Materials Project

description: Cs(TeO3)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cs is bonded to six equivalent O atoms to form CsO6 octahedra that share corners with twelve equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 69°. All Cs–O bond lengths are 3.24 Å. Te is bonded to six equivalent O atoms to form TeO6 octahedra that share corners with six equivalent CsO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. All Te–O bond lengths are 2.00 Å. O is bonded in a 2-coordinate geometry to one Cs and two equivalent Te atoms.
DOI: 10.17188/1679160
title: Materials Data on Na3Sm by Materials Project

description: Na3Sm is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight Na and four equivalent Sm atoms to form NaNa8Sm4 cuboctahedra that share corners with twelve equivalent NaNa8Sm4 cuboctahedra, edges with eight equivalent NaNa8Sm4 cuboctahedra, edges with eight equivalent SmNa12 cuboctahedra, faces with four equivalent SmNa12 cuboctahedra, and faces with ten equivalent NaNa8Sm4 cuboctahedra. There are four shorter (3.52 Å) and four longer (3.73 Å) Na–Na bond lengths. All Na–Sm bond lengths are 3.73 Å. In the second Na site, Na is bonded in a distorted square co-planar geometry to eight equivalent Na and four equivalent Sm atoms. All Na–Sm bond lengths are 3.52 Å. Sm is bonded to twelve Na atoms to form SmNa12 cuboctahedra that share corners with four equivalent SmNa12 cuboctahedra, edges with eight equivalent SmNa12 cuboctahedra, edges with sixteen equivalent NaNa8Sm4 cuboctahedra, faces with four equivalent SmNa12 cuboctahedra, and faces with eight equivalent NaNa8Sm4 cuboctahedra.
DOI: 10.17188/1679161
title: Materials Data on Cr4P2O9 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: 10.17188/1679162
title: Materials Data on Ca4ZnAg3 by Materials Project

description: Ca4Ag3Zn crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to six Ag and one Zn atom. There are four shorter (3.20 Å) and two longer (3.22 Å) Ca–Ag bond lengths. The Ca–Zn bond length is 3.26 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to five Ag and two equivalent Zn atoms. There are four shorter (3.21 Å) and one longer (3.24 Å) Ca–Ag bond lengths. Both Ca–Zn bond lengths are 3.17 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to three Ag and four equivalent Zn atoms. There are two shorter (3.16 Å) and one longer (3.24 Å) Ca–Ag bond lengths. All Ca–Zn bond lengths are 3.20 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven Ag atoms. There are a spread of Ca–Ag bond distances ranging from 3.20–3.28 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ag atoms. Both Ag–Ag bond lengths are 2.89 Å. In the second Ag site, Ag is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ag atoms. In the third Ag site, Ag is bonded in a 9-coordinate geometry to seven Ca and two equivalent Zn atoms. Both Ag–Zn bond lengths are 2.83 Å. Zn is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ag atoms.
DOI: 10.17188/1679163
title: Materials Data on Cs3TmCl6 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: 10.17188/1679164
title: Materials Data on RbCrH8(NO4)2 by Materials Project

description: RbCrO8(NH4)2 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional and consists of four ammonium molecules and one RbCrO8 framework. In the RbCrO8 framework, Rb1+ is bonded to eight O2- atoms to form RbO8 hexagonal bipyramids that share corners with four equivalent CrO8 hexagonal bipyramids and edges with two equivalent CrO8 hexagonal bipyramids. There are four shorter (3.01 Å) and four longer (3.10 Å) Rb–O bond lengths. Cr5+ is bonded to eight O2- atoms to form distorted CrO8 hexagonal bipyramids that share corners with four equivalent RbO8 hexagonal bipyramids and edges with two equivalent RbO8 hexagonal bipyramids. There is four shorter (1.92 Å) and four longer (1.98 Å) Cr–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Cr5+, and one O2- atom. The O–O bond length is 1.46 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Cr5+, and one O2- atom.
DOI: 10.17188/1679166
title: Materials Data on GdHoIr2 by Materials Project

description: HoGdIr2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one HoGdIr2 ribbon oriented in the (-1, 1, 1) direction. Ho is bonded in a distorted linear geometry to two equivalent Ir atoms. Both Ho–Ir bond lengths are 2.10 Å. Gd is bonded in a distorted linear geometry to two equivalent Ir atoms. Both Gd–Ir bond lengths are 2.09 Å. Ir is bonded in a linear geometry to one Ho and one Gd atom.
DOI: 10.17188/1679167
title: Materials Data on EuCd3S4 by Materials Project

description: EuCd3S4 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Eu2+ is bonded to four S2- atoms to form EuS4 tetrahedra that share corners with six equivalent EuS4 tetrahedra and corners with six CdS4 tetrahedra. There are three shorter (2.74 Å) and one longer (2.80 Å) Eu–S bond lengths. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent EuS4 tetrahedra and corners with nine CdS4 tetrahedra. There are one shorter (2.56 Å) and three longer (2.62 Å) Cd–S bond lengths. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form corner-sharing CdS4 tetrahedra. There are one shorter (2.58 Å) and three longer (2.61 Å) Cd–S bond lengths. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent EuS4 tetrahedra and corners with nine CdS4 tetrahedra. There are one shorter (2.59 Å) and three longer (2.61 Å) Cd–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the second S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the third S2- site, S2- is bonded to three equivalent Eu2+ and one Cd2+ atom to form corner-sharing SEu3Cd tetrahedra. In the fourth S2- site, S2- is bonded to one Eu2+ and three equivalent Cd2+ atoms to form corner-sharing SEuCd3 tetrahedra.
DOI: 10.17188/1679168
title: Materials Data on Pr7Mn8O24 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: 10.17188/1679169
title: Materials Data on MgZn5 by Materials Project

description: MgZn5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve Zn atoms to form MgZn12 cuboctahedra that share corners with eighteen equivalent ZnMg3Zn9 cuboctahedra, edges with six equivalent MgZn12 cuboctahedra, edges with twelve equivalent ZnMg2Zn10 cuboctahedra, faces with two equivalent MgZn12 cuboctahedra, and faces with eighteen ZnMg2Zn10 cuboctahedra. There are six shorter (2.77 Å) and six longer (2.90 Å) Mg–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form ZnMg2Zn10 cuboctahedra that share corners with eighteen equivalent ZnMg2Zn10 cuboctahedra, edges with four equivalent MgZn12 cuboctahedra, edges with fourteen ZnMg2Zn10 cuboctahedra, faces with four equivalent MgZn12 cuboctahedra, and faces with sixteen ZnMg2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.72–2.87 Å. In the second Zn site, Zn is bonded to three equivalent Mg and nine Zn atoms to form distorted ZnMg3Zn9 cuboctahedra that share corners with nine equivalent MgZn12 cuboctahedra, corners with nine equivalent ZnMg3Zn9 cuboctahedra, edges with eighteen ZnMg2Zn10 cuboctahedra, faces with three equivalent MgZn12 cuboctahedra, and faces with seventeen ZnMg2Zn10 cuboctahedra. All Zn–Zn bond lengths are 2.77 Å.
DOI: 10.17188/1679170
title: Materials Data on PmDyAl2 by Materials Project

description: DyPmAl2 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 Al atoms. All Dy–Al bond lengths are 3.16 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pm–Al bond lengths are 3.16 Å. Al is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Pm atoms.
DOI: 10.17188/1679171
title: Materials Data on RbSb4S7O by Materials Project

description: RbSb4S7O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two RbSb4S7O sheets oriented in the (0, 1, 0) direction. Rb1+ is bonded in a 6-coordinate geometry to five S+1.86- and one O2- atom. There are a spread of Rb–S bond distances ranging from 3.51–3.63 Å. The Rb–O bond length is 3.31 Å. There are four inequivalent Sb+3.50+ sites. In the first Sb+3.50+ site, Sb+3.50+ is bonded in a 4-coordinate geometry to four S+1.86- atoms. There are a spread of Sb–S bond distances ranging from 2.51–3.14 Å. In the second Sb+3.50+ site, Sb+3.50+ is bonded in a distorted see-saw-like geometry to four S+1.86- atoms. There are a spread of Sb–S bond distances ranging from 2.49–3.15 Å. In the third Sb+3.50+ site, Sb+3.50+ is bonded in a 3-coordinate geometry to three S+1.86- atoms. There are two shorter (2.44 Å) and one longer (2.75 Å) Sb–S bond lengths. In the fourth Sb+3.50+ site, Sb+3.50+ is bonded in a distorted T-shaped geometry to three S+1.86- atoms. There are one shorter (2.43 Å) and two longer (2.52 Å) Sb–S bond lengths. There are seven inequivalent S+1.86- sites. In the first S+1.86- site, S+1.86- is bonded in a 2-coordinate geometry to one Rb1+ and two Sb+3.50+ atoms. In the second S+1.86- site, S+1.86- is bonded in a 4-coordinate geometry to one Rb1+, two Sb+3.50+, and one O2- atom. The S–O bond length is 3.17 Å. In the third S+1.86- site, S+1.86- is bonded in a 3-coordinate geometry to one Rb1+ and two Sb+3.50+ atoms. In the fourth S+1.86- site, S+1.86- is bonded in a 2-coordinate geometry to one Rb1+ and two Sb+3.50+ atoms. In the fifth S+1.86- site, S+1.86- is bonded in a distorted single-bond geometry to one Sb+3.50+ and one O2- atom. The S–O bond length is 1.52 Å. In the sixth S+1.86- site, S+1.86- is bonded in a 4-coordinate geometry to one Rb1+, two Sb+3.50+, and one O2- atom. The S–O bond length is 3.20 Å. In the seventh S+1.86- site, S+1.86- is bonded in a distorted single-bond geometry to three Sb+3.50+ atoms. O2- is bonded in a distorted single-bond geometry to one Rb1+ and three S+1.86- atoms.
DOI: 10.17188/1679172
title: Materials Data on MgPd2Au by Materials Project

description: MgPd2Au crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgPd2Au ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Pd atoms. Both Mg–Pd bond lengths are 2.49 Å. Pd is bonded in a linear geometry to one Mg and one Au atom. The Pd–Au bond length is 2.58 Å. Au is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1679173
title: Materials Data on Li2CdAg by Materials Project

description: Li2AgCd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Cd atoms. All Li–Ag bond lengths are 2.82 Å. All Li–Cd bond lengths are 2.82 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Li atoms. Cd is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.17188/1679174
title: Materials Data on Rb2BiAuF6 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: 10.17188/1679175
title: Materials Data on CsTiAlO4 by Materials Project

description: CsAlTiO4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Cs–O bond lengths are 3.29 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Cs–O bond lengths are 3.29 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one TiO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.81–1.83 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three equivalent TiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Ti4+, and one Al3+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Al3+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms.
DOI: 10.17188/1679176
title: Materials Data on Al2InN3 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