cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1654965
title: Materials Data on TaTl6VS8 by Materials Project

description: Tl3TaS4Tl3VS4 crystallizes in the cubic P-43m space group. The structure is three-dimensional and consists of one Tl3TaS4 framework and one Tl3VS4 framework. In the Tl3TaS4 framework, Ta5+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Ta–S bond lengths are 2.29 Å. Tl1+ is bonded in a 12-coordinate geometry to four equivalent S2- atoms. All Tl–S bond lengths are 3.17 Å. S2- is bonded in a distorted single-bond geometry to one Ta5+ and three equivalent Tl1+ atoms. In the Tl3VS4 framework, V5+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All V–S bond lengths are 2.17 Å. Tl1+ is bonded in a 12-coordinate geometry to four equivalent S2- atoms. All Tl–S bond lengths are 3.17 Å. S2- is bonded in a distorted single-bond geometry to one V5+ and three equivalent Tl1+ atoms.
DOI: 10.17188/1654966
title: Materials Data on Mg4SiGe by Materials Project

description: Mg4GeSi crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg, three equivalent Ge, and three equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing MgMg6Si3Ge3 cuboctahedra. All Mg–Mg bond lengths are 2.81 Å. All Mg–Ge bond lengths are 3.30 Å. All Mg–Si bond lengths are 3.29 Å. Ge is bonded in a 12-coordinate geometry to twelve equivalent Mg atoms. Si is bonded in a 12-coordinate geometry to twelve equivalent Mg atoms.
DOI: 10.17188/1654967
title: Materials Data on Ba8Sb4H2O by Materials Project

description: Ba8Sb4H2O crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a linear geometry to four equivalent Sb3- and two equivalent O2- atoms. All Ba–Sb bond lengths are 3.66 Å. Both Ba–O bond lengths are 2.63 Å. In the second Ba2+ site, Ba2+ is bonded to five Sb3- and one O2- atom to form a mixture of distorted corner and edge-sharing BaSb5O octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are one shorter (3.61 Å) and four longer (3.78 Å) Ba–Sb bond lengths. The Ba–O bond length is 3.23 Å. In the third Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent Sb3- and four equivalent H1- atoms. All Ba–Sb bond lengths are 3.74 Å. All Ba–H bond lengths are 2.75 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to five Sb3- and one H1- atom. There are one shorter (3.50 Å) and four longer (3.80 Å) Ba–Sb bond lengths. The Ba–H bond length is 2.63 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to nine Ba2+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to nine Ba2+ atoms. H1- is bonded to five Ba2+ atoms to form a mixture of distorted corner and edge-sharing HBa5 trigonal bipyramids. O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1654969
title: Materials Data on Na2Be2Si6O17 by Materials Project

description: Na2Be2Si6O17 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.76 Å. Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with three SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.53–1.70 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.69 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.66 Å) Si–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Be, and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Be and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Na and one Be atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Be and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms.
DOI: 10.17188/1654970
title: Materials Data on VFeCoGe by Materials Project

description: VFeCoGe is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to four equivalent Fe, four equivalent Co, and six equivalent Ge atoms. All V–Fe bond lengths are 2.49 Å. All V–Co bond lengths are 2.49 Å. All V–Ge bond lengths are 2.88 Å. Fe is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Ge atoms. All Fe–Ge bond lengths are 2.49 Å. Co is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Ge atoms. All Co–Ge bond lengths are 2.49 Å. Ge is bonded in a distorted body-centered cubic geometry to six equivalent V, four equivalent Fe, and four equivalent Co atoms.
DOI: 10.17188/1654971
title: Materials Data on Cd2SnGeAs4 by Materials Project

description: Cd2SnGeAs4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four equivalent As3- atoms to form CdAs4 tetrahedra that share corners with four equivalent CdAs4 tetrahedra, corners with four equivalent SnAs4 tetrahedra, and corners with four equivalent GeAs4 tetrahedra. All Cd–As bond lengths are 2.70 Å. In the second Cd2+ site, Cd2+ is bonded to four equivalent As3- atoms to form CdAs4 tetrahedra that share corners with four equivalent CdAs4 tetrahedra, corners with four equivalent SnAs4 tetrahedra, and corners with four equivalent GeAs4 tetrahedra. All Cd–As bond lengths are 2.68 Å. Sn4+ is bonded to four equivalent As3- atoms to form SnAs4 tetrahedra that share corners with four equivalent GeAs4 tetrahedra and corners with eight CdAs4 tetrahedra. All Sn–As bond lengths are 2.66 Å. Ge4+ is bonded to four equivalent As3- atoms to form GeAs4 tetrahedra that share corners with four equivalent SnAs4 tetrahedra and corners with eight CdAs4 tetrahedra. All Ge–As bond lengths are 2.49 Å. As3- is bonded to two Cd2+, one Sn4+, and one Ge4+ atom to form corner-sharing AsCd2SnGe tetrahedra.
DOI: 10.17188/1654973
title: Materials Data on SmZn3 by Materials Project

description: SmZn3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to fourteen Zn atoms. There are a spread of Sm–Zn bond distances ranging from 3.04–3.51 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to five equivalent Sm and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.81 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to five equivalent Sm and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–3.13 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to four equivalent Sm and six Zn atoms.
DOI: 10.17188/1654974
title: Materials Data on Li2Mn(SiO3)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: 10.17188/1654976
title: Materials Data on Sm3HoS4 by Materials Project

description: HoSm3S4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ho is bonded to six equivalent S atoms to form HoS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with six equivalent HoS6 octahedra, and edges with six equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Ho–S bond lengths are 2.75 Å. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded to six S atoms to form SmS6 octahedra that share corners with three equivalent HoS6 octahedra, corners with three equivalent SmS6 octahedra, edges with three equivalent HoS6 octahedra, and edges with nine SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.82 Å) and three longer (2.86 Å) Sm–S bond lengths. In the second Sm site, Sm is bonded to six equivalent S atoms to form a mixture of corner and edge-sharing SmS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–S bond lengths are 2.82 Å. There are two inequivalent S sites. In the first S site, S is bonded to three equivalent Ho and three equivalent Sm atoms to form a mixture of corner and edge-sharing SSm3Ho3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second S site, S is bonded to six Sm atoms to form a mixture of corner and edge-sharing SSm6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1654977
title: Materials Data on ZnCuAu2 by Materials Project

description: Au2CuZn is alpha iridium vanadium-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Au sites. In the first Au site, Au is bonded in a distorted body-centered cubic geometry to six equivalent Cu and two equivalent Zn atoms. There are two shorter (2.74 Å) and four longer (2.75 Å) Au–Cu bond lengths. Both Au–Zn bond lengths are 2.73 Å. In the second Au site, Au is bonded in a distorted body-centered cubic geometry to two equivalent Cu and six equivalent Zn atoms. Both Au–Cu bond lengths are 2.73 Å. There are a spread of Au–Zn bond distances ranging from 2.75–2.80 Å. Cu is bonded in a 8-coordinate geometry to eight Au atoms. Zn is bonded in a distorted body-centered cubic geometry to eight Au atoms.
DOI: 10.17188/1654978
title: Materials Data on Sm3Os by Materials Project

description: Sm3Os is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 2-coordinate geometry to three equivalent Os atoms. There are a spread of Sm–Os bond distances ranging from 2.90–3.32 Å. In the second Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two equivalent Os atoms. There are one shorter (2.84 Å) and one longer (2.89 Å) Sm–Os bond lengths. Os is bonded in a 6-coordinate geometry to eight Sm atoms.
DOI: 10.17188/1654979
title: Materials Data on Ba4Ge2Te5Se3 by Materials Project

description: Ba4Ge2Te5Se3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to five Te2- and three Se2- atoms. There are a spread of Ba–Te bond distances ranging from 3.48–3.96 Å. There are a spread of Ba–Se bond distances ranging from 3.38–3.45 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to five Te2- and three Se2- atoms. There are a spread of Ba–Te bond distances ranging from 3.51–3.94 Å. There are a spread of Ba–Se bond distances ranging from 3.34–3.47 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to five Te2- and three Se2- atoms. There are a spread of Ba–Te bond distances ranging from 3.50–3.96 Å. There are a spread of Ba–Se bond distances ranging from 3.42–3.51 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to five Te2- and three Se2- atoms. There are a spread of Ba–Te bond distances ranging from 3.55–3.94 Å. There are a spread of Ba–Se bond distances ranging from 3.39–3.54 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to two Te2- and two Se2- atoms. There are one shorter (2.60 Å) and one longer (2.61 Å) Ge–Te bond lengths. There are one shorter (2.39 Å) and one longer (2.40 Å) Ge–Se bond lengths. In the second Ge4+ site, Ge4+ is bonded to three Te2- and one Se2- atom to form GeTe3Se tetrahedra that share a cornercorner with one SeBa4GeTe square pyramid. There are one shorter (2.60 Å) and two longer (2.61 Å) Ge–Te bond lengths. The Ge–Se bond length is 2.39 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+, one Ge4+, and two Se2- atoms. Both Te–Se bond lengths are 4.23 Å. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to four Ba2+, one Ge4+, and one Se2- atom. The Te–Se bond length is 3.58 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ba2+, one Ge4+, and one Te2- atom to form distorted SeBa4GeTe square pyramids that share a cornercorner with one GeTe3Se tetrahedra. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+, one Ge4+, and one Te2- atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ba2+, one Ge4+, and one Te2- atom.
DOI: 10.17188/1654980
title: Materials Data on RbN by Materials Project

description: RbN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent N1- atoms to form a mixture of corner and edge-sharing RbN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–N bond lengths are 3.06 Å. N1- is bonded to six equivalent Rb1+ atoms to form a mixture of corner and edge-sharing NRb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1654982
title: Materials Data on NaV(PO4)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: 10.17188/1654983
title: Materials Data on DySiNi4 by Materials Project

description: DyNi4Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Si atoms. There are a spread of Dy–Ni bond distances ranging from 2.80–3.11 Å. All Dy–Si bond lengths are 3.21 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Dy, five Ni, and two equivalent Si atoms. There are four shorter (2.46 Å) and one longer (2.57 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.35 Å. In the second Ni site, Ni is bonded to four equivalent Dy, six Ni, and two equivalent Si atoms to form NiDy4Si2Ni6 cuboctahedra that share corners with four equivalent SiDy4Ni8 cuboctahedra, corners with twelve equivalent NiDy4Si2Ni6 cuboctahedra, edges with four equivalent SiDy4Ni8 cuboctahedra, edges with six equivalent NiDy4Si2Ni6 cuboctahedra, faces with four equivalent SiDy4Ni8 cuboctahedra, and faces with six equivalent NiDy4Si2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.54 Å. Both Ni–Si bond lengths are 2.41 Å. Si is bonded to four equivalent Dy and eight Ni atoms to form distorted SiDy4Ni8 cuboctahedra that share corners with eight equivalent NiDy4Si2Ni6 cuboctahedra, corners with eight equivalent SiDy4Ni8 cuboctahedra, edges with two equivalent SiDy4Ni8 cuboctahedra, edges with eight equivalent NiDy4Si2Ni6 cuboctahedra, faces with two equivalent SiDy4Ni8 cuboctahedra, and faces with eight equivalent NiDy4Si2Ni6 cuboctahedra.
DOI: 10.17188/1654984
title: Materials Data on Rb2AgPS4 by Materials Project

description: Rb2AgPS4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.54 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to one Ag1+ and eight S2- atoms. The Rb–Ag bond length is 3.63 Å. There are a spread of Rb–S bond distances ranging from 3.41–3.99 Å. Ag1+ is bonded in a 4-coordinate geometry to one Rb1+ and four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.50–2.91 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.09 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Rb1+ and one P5+ atom to form a mixture of distorted edge and corner-sharing SRb4P square pyramids. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+, one Ag1+, and one P5+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+, one Ag1+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Rb1+, two equivalent Ag1+, and one P5+ atom.
DOI: 10.17188/1654985
title: Materials Data on Sr2La2MgRuO8 by Materials Project

description: Sr2MgLa2RuO8 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.34–2.77 Å. Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.95 Å) and two longer (2.18 Å) Mg–O bond lengths. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.79 Å. Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.95 Å) and two longer (2.13 Å) Ru–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one La3+, and one Ru4+ atom to form distorted OSr4LaRu octahedra that share corners with seventeen OSr4Ru2 octahedra, edges with eight OSr4LaRu octahedra, and faces with four equivalent OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O2- site, O2- is bonded to one Sr2+, one Mg2+, and four equivalent La3+ atoms to form distorted OSrLa4Mg octahedra that share corners with seventeen OSr4Ru2 octahedra, edges with eight OSr4LaRu octahedra, and faces with four equivalent OLa4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ru4+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and four equivalent La3+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°.
DOI: 10.17188/1654986
title: Materials Data on LaMnO3 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: 10.17188/1654988
title: Materials Data on RhN5Cl3 by Materials Project

description: RhN5Cl3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two RhN5Cl3 ribbons oriented in the (1, 0, 0) direction. Rh4+ is bonded in a distorted trigonal bipyramidal geometry to five N+0.20- atoms. There are a spread of Rh–N bond distances ranging from 1.75–2.16 Å. There are four inequivalent N+0.20- sites. In the first N+0.20- site, N+0.20- is bonded in a distorted bent 120 degrees geometry to one Rh4+ and one Cl1- atom. The N–Cl bond length is 1.52 Å. In the second N+0.20- site, N+0.20- is bonded in a distorted trigonal non-coplanar geometry to one Rh4+ and two equivalent Cl1- atoms. Both N–Cl bond lengths are 1.74 Å. In the third N+0.20- site, N+0.20- is bonded in a single-bond geometry to one Rh4+ atom. In the fourth N+0.20- site, N+0.20- is bonded in a distorted single-bond geometry to one Rh4+ and two equivalent Cl1- atoms. Both N–Cl bond lengths are 2.53 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent N+0.20- atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two N+0.20- atoms.
DOI: 10.17188/1654989
title: Materials Data on Ba3HfNb4O15 by Materials Project

description: Ba3HfNb4O15 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with two equivalent BaO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.92 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.28 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent HfO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. There are a spread of Hf–O bond distances ranging from 2.03–2.09 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one HfO6 octahedra, corners with five equivalent NbO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–39°. There are a spread of Nb–O bond distances ranging from 1.88–2.24 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ and two equivalent Hf4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Hf4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1654990
title: Materials Data on CaLa2FeO6 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