cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1717442
title: Materials Data on Ho9Er3(MnBi2)2 by Materials Project

description: Er3Ho9(MnBi2)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Er–Mn bond length is 3.23 Å. All Er–Bi bond lengths are 3.32 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Er–Mn bond length is 3.23 Å. All Er–Bi bond lengths are 3.32 Å. In the third Er site, Er is bonded in a 5-coordinate geometry to one Mn and four equivalent Bi atoms. The Er–Mn bond length is 3.23 Å. All Er–Bi bond lengths are 3.32 Å. There are nine inequivalent Ho sites. In the first Ho site, Ho is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Ho–Mn bond length is 3.23 Å. All Ho–Bi bond lengths are 3.32 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to one Mn and four equivalent Bi atoms. The Ho–Mn bond length is 3.23 Å. All Ho–Bi bond lengths are 3.32 Å. In the third Ho site, Ho is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Ho–Mn bond length is 3.24 Å. All Ho–Bi bond lengths are 3.32 Å. In the fourth Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Mn and two Bi atoms. Both Ho–Mn bond lengths are 2.88 Å. There are one shorter (3.23 Å) and one longer (3.24 Å) Ho–Bi bond lengths. In the fifth Ho site, Ho is bonded to two equivalent Mn and two Bi atoms to form a mixture of distorted edge and corner-sharing HoMn2Bi2 tetrahedra. Both Ho–Mn bond lengths are 2.88 Å. Both Ho–Bi bond lengths are 3.24 Å. In the sixth Ho site, Ho is bonded to two equivalent Mn and two equivalent Bi atoms to form a mixture of distorted edge and corner-sharing HoMn2Bi2 tetrahedra. Both Ho–Mn bond lengths are 2.88 Å. Both Ho–Bi bond lengths are 3.24 Å. In the seventh Ho site, Ho is bonded to two equivalent Mn and two Bi atoms to form a mixture of distorted edge and corner-sharing HoMn2Bi2 tetrahedra. Both Ho–Mn bond lengths are 2.88 Å. Both Ho–Bi bond lengths are 3.24 Å. In the eighth Ho site, Ho is bonded to two equivalent Mn and two equivalent Bi atoms to form a mixture of distorted edge and corner-sharing HoMn2Bi2 tetrahedra. Both Ho–Mn bond lengths are 2.88 Å. Both Ho–Bi bond lengths are 3.24 Å. In the ninth Ho site, Ho is bonded to two equivalent Mn and two Bi atoms to form a mixture of distorted edge and corner-sharing HoMn2Bi2 tetrahedra. Both Ho–Mn bond lengths are 2.88 Å. Both Ho–Bi bond lengths are 3.24 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 9-coordinate geometry to two Er and seven Ho atoms. In the second Mn site, Mn is bonded in a 9-coordinate geometry to one Er and eight Ho atoms. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to four Er and five Ho atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to two equivalent Er and seven Ho atoms. In the third Bi site, Bi is bonded in a 9-coordinate geometry to two equivalent Er and seven Ho atoms.
DOI: 10.17188/1717443
title: Materials Data on CrSbO4 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: 10.17188/1717444
title: Materials Data on Tm3Ru by Materials Project

description: Tm3Ru is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a distorted bent 150 degrees geometry to two equivalent Ru atoms. There are one shorter (2.71 Å) and one longer (2.76 Å) Tm–Ru bond lengths. In the second Tm site, Tm is bonded in a 3-coordinate geometry to three equivalent Ru atoms. There are a spread of Tm–Ru bond distances ranging from 2.82–3.14 Å. Ru is bonded in a 8-coordinate geometry to eight Tm atoms.
DOI: 10.17188/1717445
title: Materials Data on Ta4WC5 by Materials Project

description: Ta4WC5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to six C4- atoms to form TaC6 octahedra that share corners with three equivalent TaC6 octahedra, corners with three equivalent WC6 octahedra, edges with three equivalent WC6 octahedra, and edges with nine TaC6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.23 Å) and three longer (2.25 Å) Ta–C bond lengths. In the second Ta+4.50+ site, Ta+4.50+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.24 Å. W2+ is bonded to six equivalent C4- atoms to form WC6 octahedra that share corners with six equivalent TaC6 octahedra, edges with six equivalent TaC6 octahedra, and edges with six equivalent WC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All W–C bond lengths are 2.21 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ta+4.50+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C4- site, C4- is bonded to six equivalent Ta+4.50+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C4- site, C4- is bonded to three equivalent Ta+4.50+ and three equivalent W2+ atoms to form a mixture of corner and edge-sharing CTa3W3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1717446
title: Materials Data on K3YbV2O8 by Materials Project

description: K3YbV2O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.32 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent YbO6 octahedra. There are six shorter (3.09 Å) and six longer (3.47 Å) K–O bond lengths. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent KO12 cuboctahedra. All Yb–O bond lengths are 2.30 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent YbO6 octahedra and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.72 Å) and three longer (1.75 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four K1+ and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Yb3+, and one V5+ atom.
DOI: 10.17188/1717447
title: Materials Data on Mg3Fe by Materials Project

description: Mg3Fe is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Fe atoms to form distorted MgMg8Fe4 cuboctahedra that share corners with four equivalent FeMg12 cuboctahedra, corners with fourteen equivalent MgMg8Fe4 cuboctahedra, edges with six equivalent FeMg12 cuboctahedra, edges with twelve equivalent MgMg8Fe4 cuboctahedra, faces with four equivalent FeMg12 cuboctahedra, and faces with sixteen equivalent MgMg8Fe4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.85–3.08 Å. There are two shorter (2.93 Å) and two longer (2.97 Å) Mg–Fe bond lengths. Fe is bonded to twelve equivalent Mg atoms to form FeMg12 cuboctahedra that share corners with six equivalent FeMg12 cuboctahedra, corners with twelve equivalent MgMg8Fe4 cuboctahedra, edges with eighteen equivalent MgMg8Fe4 cuboctahedra, faces with eight equivalent FeMg12 cuboctahedra, and faces with twelve equivalent MgMg8Fe4 cuboctahedra.
DOI: 10.17188/1717448
title: Materials Data on TiMnSi4 by Materials Project

description: TiMnSi4 is Titanium Disilicide-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ti–Si bond distances ranging from 2.54–2.68 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ti–Si bond distances ranging from 2.52–2.66 Å. In the third Ti4+ site, Ti4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ti–Si bond distances ranging from 2.53–2.67 Å. There are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Mn–Si bond distances ranging from 2.42–2.66 Å. In the second Mn4+ site, Mn4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Mn–Si bond distances ranging from 2.50–2.68 Å. In the third Mn4+ site, Mn4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Mn–Si bond distances ranging from 2.41–2.65 Å. There are six inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 10-coordinate geometry to one Ti4+, four Mn4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.70 Å. In the second Si2- site, Si2- is bonded in a 10-coordinate geometry to two Ti4+, three equivalent Mn4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.68 Å. In the third Si2- site, Si2- is bonded in a 10-coordinate geometry to one Ti4+, four Mn4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.52–2.70 Å. In the fourth Si2- site, Si2- is bonded in a 10-coordinate geometry to four Ti4+, one Mn4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.72 Å. In the fifth Si2- site, Si2- is bonded in a 10-coordinate geometry to three equivalent Ti4+, two Mn4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.60–2.66 Å. In the sixth Si2- site, Si2- is bonded in a 10-coordinate geometry to four Ti4+, one Mn4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.74 Å.
DOI: 10.17188/1717449
title: Materials Data on CoOF 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: 10.17188/1717450
title: Materials Data on NiBiPO5 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: 10.17188/1717451
title: Materials Data on MnC3NCl3 by Materials Project

description: MnCl3C3N crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four aziridine, 1-methyl- molecules and two MnCl3 ribbons oriented in the (1, 0, 0) direction. In each MnCl3 ribbon, Mn2+ is bonded to six Cl1- atoms to form face-sharing MnCl6 octahedra. There are four shorter (2.37 Å) and two longer (2.38 Å) Mn–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Mn2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Mn2+ atoms.
DOI: 10.17188/1717452
title: Materials Data on Ba4Y2Cu6O13 by Materials Project

description: Ba4Y2Cu6O13 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.03 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.44 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.56 Å. In the second Cu2+ site, Cu2+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.83 Å) and one longer (1.90 Å) Cu–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Cu2+ atoms.
DOI: 10.17188/1717453
title: Materials Data on ThSiGe by Materials Project

description: ThGeSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Th is bonded to six equivalent Ge and six equivalent Si atoms to form a mixture of face and edge-sharing ThSi6Ge6 cuboctahedra. There are four shorter (3.16 Å) and two longer (3.34 Å) Th–Ge bond lengths. There are four shorter (3.16 Å) and two longer (3.34 Å) Th–Si bond lengths. Ge is bonded in a 3-coordinate geometry to six equivalent Th and three equivalent Si atoms. There are two shorter (2.45 Å) and one longer (2.57 Å) Ge–Si bond lengths. Si is bonded in a 3-coordinate geometry to six equivalent Th and three equivalent Ge atoms.
DOI: 10.17188/1717456
title: Materials Data on CeZr2O6 by Materials Project

description: CeZr2O6 is alpha bismuth trifluoride-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.32 Å) and two longer (2.39 Å) Ce–O bond lengths. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ce4+ and three equivalent Zr4+ atoms to form OCeZr3 tetrahedra that share corners with sixteen OCeZr3 tetrahedra and edges with six OZr4 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Ce4+ and one Zr4+ atom to form a mixture of corner and edge-sharing OCe3Zr tetrahedra. In the third O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Ce4+ and one Zr4+ atom to form a mixture of corner and edge-sharing OCe3Zr tetrahedra. The O–Zr bond length is 2.22 Å.
DOI: 10.17188/1717457
title: Materials Data on AlSiH11C3O by Materials Project

description: AlSiC3H11O crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two AlSiC3H11O ribbons oriented in the (0, 0, 1) direction. Al3+ is bonded to three H+0.64+ and two equivalent O2- atoms to form distorted AlH3O2 trigonal bipyramids that share corners with two equivalent SiC3O tetrahedra and edges with two equivalent AlH3O2 trigonal bipyramids. There are a spread of Al–H bond distances ranging from 1.59–2.04 Å. There is one shorter (1.85 Å) and one longer (1.93 Å) Al–O bond length. Si4+ is bonded to three C4- and one O2- atom to form SiC3O tetrahedra that share corners with two equivalent AlH3O2 trigonal bipyramids. There is one shorter (1.86 Å) and two longer (1.87 Å) Si–C bond length. The Si–O bond length is 1.70 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to one Si4+ and three H+0.64+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Si4+ and three H+0.64+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one Si4+ and three H+0.64+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are eleven inequivalent H+0.64+ sites. In the first H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one C4- atom. In the seventh H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one C4- atom. In the eighth H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one Al3+ atom. In the ninth H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one C4- atom. In the tenth H+0.64+ site, H+0.64+ is bonded in a water-like geometry to two equivalent Al3+ atoms. In the eleventh H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one C4- atom. O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom.
DOI: 10.17188/1717458
title: Materials Data on Cr(FeAs3)2 by Materials Project

description: Cr(FeAs3)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Cr4+ is bonded to six As+1.67- atoms to form CrAs6 octahedra that share corners with eight FeAs6 octahedra and edges with two equivalent CrAs6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are five shorter (2.47 Å) and one longer (2.49 Å) Cr–As bond lengths. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six As+1.67- atoms to form a mixture of edge and corner-sharing FeAs6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.39 Å) and four longer (2.40 Å) Fe–As bond lengths. In the second Fe3+ site, Fe3+ is bonded to six As+1.67- atoms to form FeAs6 octahedra that share corners with four equivalent CrAs6 octahedra, corners with four equivalent FeAs6 octahedra, and edges with two equivalent FeAs6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–As bond distances ranging from 2.37–2.41 Å. In the third Fe3+ site, Fe3+ is bonded to six As+1.67- atoms to form FeAs6 octahedra that share corners with eight equivalent CrAs6 octahedra and edges with two equivalent FeAs6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are two shorter (2.35 Å) and four longer (2.37 Å) Fe–As bond lengths. There are six inequivalent As+1.67- sites. In the first As+1.67- site, As+1.67- is bonded in a 4-coordinate geometry to one Cr4+ and two equivalent Fe3+ atoms. In the second As+1.67- site, As+1.67- is bonded in a 4-coordinate geometry to one Cr4+ and two equivalent Fe3+ atoms. In the third As+1.67- site, As+1.67- is bonded in a 4-coordinate geometry to three Fe3+ atoms. In the fourth As+1.67- site, As+1.67- is bonded in a 4-coordinate geometry to two equivalent Cr4+ and one Fe3+ atom. In the fifth As+1.67- site, As+1.67- is bonded in a 4-coordinate geometry to two equivalent Cr4+ and one Fe3+ atom. In the sixth As+1.67- site, As+1.67- is bonded in a 4-coordinate geometry to three Fe3+ atoms.
DOI: 10.17188/1717459
title: Materials Data on Sr2Cd2Cu(SO)2 by Materials Project

description: Sr2CuCd2(SO)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to four equivalent S and four equivalent O atoms. All Sr–S bond lengths are 3.19 Å. All Sr–O bond lengths are 2.61 Å. Cu is bonded in a square co-planar geometry to two equivalent S and four equivalent O atoms. Both Cu–S bond lengths are 3.03 Å. All Cu–O bond lengths are 2.03 Å. Cd is bonded in a 8-coordinate geometry to four equivalent Cd and four equivalent S atoms. All Cd–Cd bond lengths are 2.87 Å. All Cd–S bond lengths are 3.00 Å. S is bonded in a 9-coordinate geometry to four equivalent Sr, one Cu, and four equivalent Cd atoms. O is bonded to four equivalent Sr and two equivalent Cu atoms to form a mixture of edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1717460
title: Materials Data on V4Si4O13 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: 10.17188/1717462
title: Materials Data on Y2Si3(SnO4)3 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: 10.17188/1717463
title: Materials Data on Na5Mn2P2(CO7)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: 10.17188/1717464
title: Materials Data on Y3Mg2CrS8 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: 10.17188/1717465
title: Materials Data on DyLuRh2 by Materials Project

description: LuDyRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Lu–Rh bond lengths are 2.94 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Dy–Rh bond lengths are 2.94 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Dy atoms.
DOI: 10.17188/1717466
title: Materials Data on BaNaCuClO2 by Materials Project

description: NaBaCuO2Cl crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Na–O bond lengths are 2.46 Å. All Na–Cl bond lengths are 3.47 Å. Ba2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Ba–O bond lengths are 2.64 Å. All Ba–Cl bond lengths are 3.37 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. O2- is bonded to two equivalent Na1+, two equivalent Ba2+, and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa2Na2Cu2 octahedra. The corner-sharing octahedral tilt angles are 8°. Cl1- is bonded in a distorted body-centered cubic geometry to four equivalent Na1+ and four equivalent Ba2+ atoms.