cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1701344
title: Materials Data on RbTa3(TeO6)2 by Materials Project

description: RbTa3(TeO6)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to thirteen O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.46 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Ta–O bond distances ranging from 1.88–2.12 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Ta–O bond distances ranging from 1.87–2.13 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.91 Å) Te–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ta5+, and one Te4+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Rb1+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ta5+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Rb1+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ta5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Rb1+ and two equivalent Ta5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.
DOI: 10.17188/1701346
title: Materials Data on KLi2FeO3 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: 10.17188/1701347
title: Materials Data on Li2FeP2O7 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: 10.17188/1701349
title: Materials Data on FeSn4H24C8(Se5N)2 by Materials Project

description: Fe(Sn2Se5)2(N(CH3)4)2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional and consists of four tetramethylammonium molecules and one Fe(Sn2Se5)2 framework. In the Fe(Sn2Se5)2 framework, Fe2+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra. All Fe–Se bond lengths are 2.41 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one FeSe4 tetrahedra and corners with three equivalent SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.54–2.61 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two equivalent Sn4+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two equivalent Sn4+ atoms. In the third Se2- site, Se2- is bonded in a bent 120 degrees geometry to one Fe2+ and one Sn4+ atom.
DOI: 10.17188/1701350
title: Materials Data on RhF6 by Materials Project

description: RhF6 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 13693-07-7 molecules. Rh is bonded in an octahedral geometry to six F atoms. There is three shorter (1.87 Å) and three longer (1.88 Å) Rh–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Rh atom. In the second F site, F is bonded in a single-bond geometry to one Rh atom. In the third F site, F is bonded in a single-bond geometry to one Rh atom. In the fourth F site, F is bonded in a single-bond geometry to one Rh atom.
DOI: 10.17188/1701351
title: Materials Data on Si17NO34 by Materials Project

description: (SiO2)34N2 is beta Tridymite-derived structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight ammonia molecules and one SiO2 framework. In the SiO2 framework, there are three inequivalent Si sites. In the first Si site, Si is bonded to four equivalent O atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.59 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.60 Å) and three longer (1.61 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. There are four inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Si atoms. In the second O site, O is bonded in a linear geometry to two Si atoms. In the third O site, O is bonded in a linear geometry to two Si atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent Si atoms.
DOI: 10.17188/1701352
title: Materials Data on La4FeAs4Ru3O4 by Materials Project

description: La4Ru3FeAs4O4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All La–As bond lengths are 3.40 Å. There are two shorter (2.39 Å) and two longer (2.40 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All La–As bond lengths are 3.46 Å. There are two shorter (2.38 Å) and two longer (2.39 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All La–As bond lengths are 3.40 Å. There are two shorter (2.39 Å) and two longer (2.40 Å) La–O bond lengths. In the fourth La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All La–As bond lengths are 3.46 Å. There are two shorter (2.38 Å) and two longer (2.39 Å) La–O bond lengths. There are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing RuAs4 tetrahedra. All Ru–As bond lengths are 2.44 Å. In the second Ru2+ site, Ru2+ is bonded to four equivalent As3- atoms to form RuAs4 tetrahedra that share corners with four equivalent RuAs4 tetrahedra and edges with four equivalent FeAs4 tetrahedra. All Ru–As bond lengths are 2.53 Å. Fe2+ is bonded to four equivalent As3- atoms to form FeAs4 tetrahedra that share corners with four equivalent FeAs4 tetrahedra and edges with four equivalent RuAs4 tetrahedra. All Fe–As bond lengths are 2.53 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 2-coordinate geometry to four equivalent La3+, two equivalent Ru2+, and two equivalent Fe2+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Ru2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.
DOI: 10.17188/1701353
title: Materials Data on CaLa3(CoO4)2 by Materials Project

description: CaLa3(CoO4)2 is (La,Ba)CuO4-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.79 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.80 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.78 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.80 Å. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Co–O bond distances ranging from 1.94–2.30 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Co–O bond distances ranging from 1.87–2.38 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, three La3+, and two Co+2.50+ atoms to form a mixture of distorted face, edge, and corner-sharing OCaLa3Co2 octahedra. The corner-sharing octahedra tilt angles range from 4–52°. In the second O2- site, O2- is bonded to one Ca2+, three La3+, and two Co+2.50+ atoms to form a mixture of distorted face, edge, and corner-sharing OCaLa3Co2 octahedra. The corner-sharing octahedra tilt angles range from 4–54°. In the third O2- site, O2- is bonded to one Ca2+, four La3+, and one Co+2.50+ atom to form distorted OCaLa4Co octahedra that share corners with seventeen OCaLa4Co octahedra, edges with two equivalent OCa2La3Co octahedra, and faces with four OCaLa3Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–54°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Co+2.50+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, three La3+, and one Co+2.50+ atom. In the sixth O2- site, O2- is bonded to two equivalent Ca2+, three La3+, and one Co+2.50+ atom to form distorted OCa2La3Co octahedra that share corners with seventeen OCaLa4Co octahedra, edges with two equivalent OCaLa4Co octahedra, and faces with four OCaLa3Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–53°.
DOI: 10.17188/1701354
title: Materials Data on LiVCoO4 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: 10.17188/1701355
title: Materials Data on Eu3Hf by Materials Project

description: Eu3Hf crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded to eight Eu and four equivalent Hf atoms to form EuEu8Hf4 cuboctahedra that share corners with twelve equivalent EuEu8Hf4 cuboctahedra, edges with eight equivalent HfEu12 cuboctahedra, edges with sixteen EuEu8Hf4 cuboctahedra, faces with four equivalent HfEu12 cuboctahedra, and faces with fourteen EuEu8Hf4 cuboctahedra. There are four shorter (3.64 Å) and four longer (3.65 Å) Eu–Eu bond lengths. All Eu–Hf bond lengths are 3.64 Å. In the second Eu site, Eu is bonded to eight equivalent Eu and four equivalent Hf atoms to form EuEu8Hf4 cuboctahedra that share corners with four equivalent EuEu8Hf4 cuboctahedra, corners with eight equivalent HfEu12 cuboctahedra, edges with twenty-four EuEu8Hf4 cuboctahedra, faces with six equivalent HfEu12 cuboctahedra, and faces with twelve EuEu8Hf4 cuboctahedra. All Eu–Hf bond lengths are 3.65 Å. Hf is bonded to twelve Eu atoms to form HfEu12 cuboctahedra that share corners with four equivalent HfEu12 cuboctahedra, corners with eight equivalent EuEu8Hf4 cuboctahedra, edges with eight equivalent HfEu12 cuboctahedra, edges with sixteen equivalent EuEu8Hf4 cuboctahedra, faces with four equivalent HfEu12 cuboctahedra, and faces with fourteen EuEu8Hf4 cuboctahedra.
DOI: 10.17188/1701356
title: Materials Data on FeH14C3Br3NO2 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: 10.17188/1701357
title: Materials Data on Ba3CrF12 by Materials Project

description: Ba3CrF12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.61 Å) and four longer (3.01 Å) Ba–F bond lengths. In the second Ba2+ site, Ba2+ is bonded to eight F1- atoms to form distorted edge-sharing BaF8 hexagonal bipyramids. There are a spread of Ba–F bond distances ranging from 2.62–2.96 Å. Cr6+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Cr–F bond lengths are 1.86 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Ba2+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Ba2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Cr6+ atom.
DOI: 10.17188/1701358
title: Materials Data on Sc(CuS)3 by Materials Project

description: Sc(CuS)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent S2- atoms to form ScS6 octahedra that share corners with twelve equivalent CuS4 tetrahedra, edges with three equivalent ScS6 octahedra, and edges with six equivalent CuS4 tetrahedra. There are three shorter (2.62 Å) and three longer (2.63 Å) Sc–S bond lengths. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent ScS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with two equivalent ScS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–56°. There are a spread of Cu–S bond distances ranging from 2.30–2.42 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Sc3+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1701359
title: Materials Data on Ca7(ZnN3)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: 10.17188/1701360
title: Materials Data on SiPd4 by Materials Project

description: Pd4Si crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Pd and three equivalent Si atoms. All Pd–Pd bond lengths are 2.86 Å. All Pd–Si bond lengths are 2.46 Å. In the second Pd site, Pd is bonded to twelve Pd atoms to form a mixture of corner, edge, and face-sharing PdPd12 cuboctahedra. There are three shorter (2.79 Å) and six longer (2.87 Å) Pd–Pd bond lengths. Si is bonded in a 6-coordinate geometry to six equivalent Pd atoms.
DOI: 10.17188/1701361
title: Materials Data on Li2TiFeO4 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: 10.17188/1701362
title: Materials Data on Li6V3P8O29 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: 10.17188/1701363
title: Materials Data on NdCoGe2 by Materials Project

description: NdCoGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to four equivalent Co and ten Ge atoms. All Nd–Co bond lengths are 3.26 Å. There are a spread of Nd–Ge bond distances ranging from 3.17–3.32 Å. Co is bonded in a 5-coordinate geometry to four equivalent Nd and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.29–2.40 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Nd, one Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.61 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Nd and four equivalent Co atoms.
DOI: 10.17188/1701364
title: Materials Data on CoNiTe4 by Materials Project

description: CoNiTe4 is Calaverite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one CoNiTe4 sheet oriented in the (1, 0, 0) direction. Co4+ is bonded to six Te2- atoms to form CoTe6 octahedra that share edges with two equivalent CoTe6 octahedra and edges with four equivalent NiTe6 octahedra. There are two shorter (2.53 Å) and four longer (2.56 Å) Co–Te bond lengths. Ni4+ is bonded to six Te2- atoms to form NiTe6 octahedra that share edges with two equivalent NiTe6 octahedra and edges with four equivalent CoTe6 octahedra. There are four shorter (2.57 Å) and two longer (2.62 Å) Ni–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to one Co4+ and two equivalent Ni4+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Co4+ and one Ni4+ atom.
DOI: 10.17188/1701365
title: Materials Data on RbErS2O9 by Materials Project

description: RbErS2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.25 Å. Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.31–2.45 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one Er atom. In the second O site, O is bonded in a 1-coordinate geometry to one Rb, one Er, and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one Rb, one Er, and one S atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Rb, one Er, and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Rb and one S atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Rb, one Er, and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Rb, one Er, and one S atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Rb, one Er, and one S atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Rb, one Er, and one S atom.
DOI: 10.17188/1701367
title: Materials Data on Pd(SN)4 by Materials Project

description: Pd(NS)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight Pd(NS)4 clusters. Pd4+ is bonded in an L-shaped geometry to two S2- atoms. Both Pd–S bond lengths are 2.25 Å. There are four inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.62 Å) and one longer (1.63 Å) N–S bond length. In the second N1+ site, N1+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.55 Å. In the third N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.62 Å) and one longer (1.63 Å) N–S bond length. In the fourth N1+ site, N1+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.54 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N1+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N1+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to one Pd4+ and one N1+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to one Pd4+ and one N1+ atom.
DOI: 10.17188/1701368
title: Materials Data on Sr4TiN4 by Materials Project

description: Sr4TiN4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 trigonal bipyramids that share a cornercorner with one SrN5 square pyramid, corners with three equivalent TiN4 tetrahedra, corners with four equivalent SrN4 trigonal pyramids, edges with two equivalent SrN5 square pyramids, an edgeedge with one TiN4 tetrahedra, an edgeedge with one SrN5 trigonal bipyramid, and an edgeedge with one SrN4 trigonal pyramid. There are a spread of Sr–N bond distances ranging from 2.57–2.86 Å. In the second Sr2+ site, Sr2+ is bonded to four N3- atoms to form distorted SrN4 trigonal pyramids that share corners with two equivalent SrN5 square pyramids, corners with four equivalent TiN4 tetrahedra, corners with four equivalent SrN5 trigonal bipyramids, an edgeedge with one SrN5 trigonal bipyramid, and edges with two equivalent SrN4 trigonal pyramids. There are a spread of Sr–N bond distances ranging from 2.56–2.65 Å. In the third Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 square pyramids that share corners with three equivalent TiN4 tetrahedra, a cornercorner with one SrN5 trigonal bipyramid, corners with two equivalent SrN4 trigonal pyramids, edges with two equivalent SrN5 square pyramids, an edgeedge with one TiN4 tetrahedra, and edges with two equivalent SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.58–2.72 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.60–2.82 Å. Ti4+ is bonded to four N3- atoms to form TiN4 tetrahedra that share corners with three equivalent SrN5 square pyramids, corners with three equivalent SrN5 trigonal bipyramids, corners with four equivalent SrN4 trigonal pyramids, an edgeedge with one SrN5 square pyramid, and an edgeedge with one SrN5 trigonal bipyramid. There are a spread of Ti–N bond distances ranging from 1.96–2.00 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Sr2+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing NSr5Ti octahedra. The corner-sharing octahedra tilt angles range from 17–20°. In the second N3- site, N3- is bonded in a 5-coordinate geometry to four Sr2+ and one Ti4+ atom. In the third N3- site, N3- is bonded to five Sr2+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing NSr5Ti octahedra. The corner-sharing octahedra tilt angles range from 17–20°. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to five Sr2+ and one Ti4+ atom.
DOI: 10.17188/1701369
title: Materials Data on V4Fe2O13 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