cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1709699
title: Materials Data on Cu5(AsO6)2 by Materials Project

description: Cu5(AsO6)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cu+2.80+ sites. In the first Cu+2.80+ site, Cu+2.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.87–2.50 Å. In the second Cu+2.80+ site, Cu+2.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three equivalent AsO4 tetrahedra and edges with five CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.86–2.51 Å. In the third Cu+2.80+ site, Cu+2.80+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with five CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.87–2.43 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with nine CuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of As–O bond distances ranging from 1.69–1.79 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.80+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.80+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cu+2.80+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.80+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu+2.80+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu+2.80+ and one As5+ atom.
DOI: 10.17188/1709700
title: Materials Data on Li(FeO2)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: 10.17188/1709701
title: Materials Data on Ho4Si3Ge by Materials Project

description: Ho4GeSi3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 5-coordinate geometry to one Ge and six Si atoms. The Ho–Ge bond length is 2.96 Å. There are four shorter (2.94 Å) and two longer (3.12 Å) Ho–Si bond lengths. In the second Ho site, Ho is bonded in a 5-coordinate geometry to two equivalent Ge and five Si atoms. Both Ho–Ge bond lengths are 3.15 Å. There are four shorter (2.94 Å) and one longer (2.96 Å) Ho–Si bond lengths. In the third Ho site, Ho is bonded in a 5-coordinate geometry to four equivalent Ge and three Si atoms. All Ho–Ge bond lengths are 2.94 Å. There are one shorter (2.96 Å) and two longer (3.15 Å) Ho–Si bond lengths. In the fourth Ho site, Ho is bonded in a 5-coordinate geometry to seven Si atoms. There are five shorter (2.94 Å) and two longer (3.13 Å) Ho–Si bond lengths. Ge is bonded in a 9-coordinate geometry to seven Ho and two equivalent Si atoms. Both Ge–Si bond lengths are 2.56 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Ho and two equivalent Si atoms. Both Si–Si bond lengths are 2.53 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Ho and two equivalent Si atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Ho and two equivalent Ge atoms.
DOI: 10.17188/1709702
title: Materials Data on Na2MnPCO7 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: 10.17188/1709704
title: Materials Data on Li3Mn2SbO6 by Materials Project

description: Li3Mn2SbO6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are two shorter (2.08 Å) and four longer (2.39 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one SbO6 octahedra, corners with five equivalent MnO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Li–O bond distances ranging from 2.11–2.41 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Mn–O bond distances ranging from 2.15–2.34 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are two shorter (1.96 Å) and four longer (2.09 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, two equivalent Mn2+, and one Sb5+ atom to form a mixture of edge and corner-sharing OLi3Mn2Sb octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the third O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Sb5+ atoms to form a mixture of edge and corner-sharing OLi3MnSb2 octahedra. The corner-sharing octahedra tilt angles range from 0–15°.
DOI: 10.17188/1709705
title: Materials Data on U2Mn(AsO10)2 by Materials Project

description: (U2MnAs2O15)2(O2)5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two oxygen molecules; two trioxidane molecules; and one U2MnAs2O15 sheet oriented in the (0, 1, 1) direction. In the U2MnAs2O15 sheet, there are two inequivalent U sites. In the first U site, U is bonded to six O atoms to form UO6 octahedra that share a cornercorner with one MnO4 tetrahedra and corners with four AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.23 Å. In the second U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.32 Å. Mn is bonded to four O atoms to form MnO4 tetrahedra that share a cornercorner with one UO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Mn–O bond distances ranging from 1.58–1.77 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 21–44°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one U and one As atom. In the second O site, O is bonded in a single-bond geometry to one Mn atom. In the third O site, O is bonded in a single-bond geometry to one Mn atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the fifth O site, O is bonded in a single-bond geometry to one Mn atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a single-bond geometry to one U atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one U and one Mn atom. In the fifteenth O site, O is bonded in a single-bond geometry to one U atom.
DOI: 10.17188/1709706
title: Materials Data on Dy2Al5Fe12 by Materials Project

description: Dy2Fe12Al5 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 10-coordinate geometry to fifteen Fe and four Al atoms. There are a spread of Dy–Fe bond distances ranging from 3.03–3.37 Å. There are one shorter (2.96 Å) and three longer (3.04 Å) Dy–Al bond lengths. In the second Dy site, Dy is bonded in a 10-coordinate geometry to twelve Fe and seven Al atoms. There are a spread of Dy–Fe bond distances ranging from 3.05–3.37 Å. There are a spread of Dy–Al bond distances ranging from 3.08–3.28 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two Dy, six Fe, and four Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.47 Å. There are a spread of Fe–Al bond distances ranging from 2.50–2.60 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three Dy, six Fe, and three Al atoms. There are two shorter (2.58 Å) and two longer (2.63 Å) Fe–Fe bond lengths. There are two shorter (2.50 Å) and one longer (2.57 Å) Fe–Al bond lengths. In the third Fe site, Fe is bonded to two Dy, six Fe, and four Al atoms to form distorted FeDy2Al4Fe6 cuboctahedra that share corners with four equivalent AlDy3AlFe8 cuboctahedra, corners with twelve equivalent FeDy2Al4Fe6 cuboctahedra, an edgeedge with one FeDy2Al4Fe6 cuboctahedra, an edgeedge with one AlDy3AlFe8 cuboctahedra, faces with five equivalent AlDy3AlFe8 cuboctahedra, and faces with seven equivalent FeDy2Al4Fe6 cuboctahedra. There are one shorter (2.48 Å) and one longer (2.49 Å) Fe–Fe bond lengths. There are a spread of Fe–Al bond distances ranging from 2.61–2.80 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 6-coordinate geometry to one Dy, twelve Fe, and one Al atom. The Al–Al bond length is 2.55 Å. In the second Al site, Al is bonded in a 3-coordinate geometry to one Dy, nine Fe, and four Al atoms. All Al–Al bond lengths are 2.71 Å. In the third Al site, Al is bonded to three Dy, eight Fe, and one Al atom to form distorted AlDy3AlFe8 cuboctahedra that share corners with two equivalent AlDy3AlFe8 cuboctahedra, corners with eight equivalent FeDy2Al4Fe6 cuboctahedra, edges with two equivalent FeDy2Al4Fe6 cuboctahedra, edges with four equivalent AlDy3AlFe8 cuboctahedra, faces with four equivalent AlDy3AlFe8 cuboctahedra, and faces with ten equivalent FeDy2Al4Fe6 cuboctahedra.
DOI: 10.17188/1709707
title: Materials Data on Sn2SbS2I3 by Materials Project

description: Sn2SbS2I3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four Sn2SbS2I3 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to three S2- and two equivalent I1- atoms to form SnS3I2 square pyramids that share corners with two equivalent SbSI4 square pyramids and edges with two equivalent SnS3I2 square pyramids. There are one shorter (2.58 Å) and two longer (2.92 Å) Sn–S bond lengths. Both Sn–I bond lengths are 3.16 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.69 Å) and two longer (2.71 Å) Sn–S bond lengths. Sb3+ is bonded to one S2- and four I1- atoms to form SbSI4 square pyramids that share corners with two equivalent SnS3I2 square pyramids and edges with two equivalent SbSI4 square pyramids. The Sb–S bond length is 2.44 Å. There are two shorter (3.05 Å) and two longer (3.14 Å) Sb–I bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sn2+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sn2+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sb3+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sb3+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sn2+ atoms.
DOI: 10.17188/1709708
title: Materials Data on Sm2MgNi2 by Materials Project

description: MgSm2Ni2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Ni atoms. All Mg–Ni bond lengths are 2.96 Å. Sm is bonded in a 6-coordinate geometry to six equivalent Ni atoms. There are two shorter (2.89 Å) and four longer (2.96 Å) Sm–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Sm, and one Ni atom. The Ni–Ni bond length is 2.53 Å.
DOI: 10.17188/1709709
title: Materials Data on Sr2CaTi3O9 by Materials Project

description: Sr2CaTi3O9 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–2.95 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five equivalent CaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–2.93 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–2.93 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.62–2.94 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There is five shorter (1.97 Å) and one longer (1.98 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. All Ti–O bond lengths are 1.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Ti4+ atoms.
DOI: 10.17188/1709710
title: Materials Data on LiV3(OF3)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: 10.17188/1709711
title: Materials Data on Ba2Bi2Se3O2 by Materials Project

description: Ba2Bi2Se3O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to five Se2- and three equivalent O2- atoms. There are a spread of Ba–Se bond distances ranging from 3.38–3.75 Å. There are a spread of Ba–O bond distances ranging from 2.62–2.69 Å. Bi3+ is bonded in a distorted single-bond geometry to four Se2- and one O2- atom. There are a spread of Bi–Se bond distances ranging from 2.93–3.06 Å. The Bi–O bond length is 2.12 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ba2+ and four equivalent Bi3+ atoms to form distorted SeBa2Bi4 octahedra that share corners with two equivalent OBa3Bi tetrahedra, edges with two equivalent SeBa2Bi4 octahedra, and edges with four equivalent OBa3Bi tetrahedra. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and two equivalent Bi3+ atoms. O2- is bonded to three equivalent Ba2+ and one Bi3+ atom to form OBa3Bi tetrahedra that share a cornercorner with one SeBa2Bi4 octahedra, corners with two equivalent OBa3Bi tetrahedra, edges with two equivalent SeBa2Bi4 octahedra, and edges with two equivalent OBa3Bi tetrahedra. The corner-sharing octahedral tilt angles are 51°.
DOI: 10.17188/1709712
title: Materials Data on Na3TlF6 by Materials Project

description: Na3TlF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve equivalent F1- atoms to form NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent TlF6 octahedra. All Na–F bond lengths are 3.09 Å. In the second Na1+ site, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.20 Å. Tl3+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.17 Å. F1- is bonded in a linear geometry to five Na1+ and one Tl3+ atom.
DOI: 10.17188/1709713
title: Materials Data on NaAu(Cl2O)2 by Materials Project

description: NaAu(OCl2)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NaAu(OCl2)2 sheets oriented in the (0, 0, 1) direction. Na is bonded in a 7-coordinate geometry to four equivalent O and three Cl atoms. There are two shorter (2.82 Å) and two longer (2.86 Å) Na–O bond lengths. There are a spread of Na–Cl bond distances ranging from 2.68–2.86 Å. Au is bonded in a square co-planar geometry to four Cl atoms. There are a spread of Au–Cl bond distances ranging from 2.31–2.34 Å. O is bonded in a distorted T-shaped geometry to two equivalent Na and one O atom. The O–O bond length is 1.24 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Au atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to one Na and one Au atom. In the third Cl site, Cl is bonded in an L-shaped geometry to one Na and one Au atom. In the fourth Cl site, Cl is bonded in an L-shaped geometry to one Na and one Au atom.
DOI: 10.17188/1709714
title: Materials Data on Yb3Sn13Ir4 by Materials Project

description: Yb3Ir4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to four equivalent Ir and twelve equivalent Sn atoms. All Yb–Ir bond lengths are 3.46 Å. There are eight shorter (3.44 Å) and four longer (3.46 Å) Yb–Sn bond lengths. Ir is bonded in a 6-coordinate geometry to three equivalent Yb and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.69 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Yb, two equivalent Ir, and one Sn atom. The Sn–Sn bond length is 3.34 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.