cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1749240
title: Materials Data on Al2Bi7Ru(BrCl4)2 by Materials Project

description: RuBi7Br2(AlCl4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight AlCl4 clusters and two RuBi7Br2 clusters. In each AlCl4 cluster, Al is bonded in a tetrahedral geometry to four Cl atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.18 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Al atom. In each RuBi7Br2 cluster, Ru is bonded in a 9-coordinate geometry to one Ru and eight Bi atoms. The Ru–Ru bond length is 2.91 Å. There are a spread of Ru–Bi bond distances ranging from 2.82–2.97 Å. There are seven inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.15–3.22 Å. In the second Bi site, Bi is bonded in a 4-coordinate geometry to two equivalent Ru and two Br atoms. There are one shorter (2.95 Å) and one longer (2.99 Å) Bi–Br bond lengths. In the third Bi site, Bi is bonded in a 4-coordinate geometry to two equivalent Ru and two Br atoms. There are one shorter (2.96 Å) and one longer (3.02 Å) Bi–Br bond lengths. In the fourth Bi site, Bi is bonded in a distorted single-bond geometry to one Ru and three Bi atoms. There are one shorter (3.10 Å) and one longer (3.11 Å) Bi–Bi bond lengths. In the fifth Bi site, Bi is bonded in a 1-coordinate geometry to one Ru, three Bi, and one Br atom. The Bi–Bi bond length is 3.07 Å. The Bi–Br bond length is 3.40 Å. In the sixth Bi site, Bi is bonded in a 1-coordinate geometry to one Ru and three Bi atoms. The Bi–Bi bond length is 3.09 Å. In the seventh Bi site, Bi is bonded in a distorted single-bond geometry to one Ru and three Bi atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 2-coordinate geometry to two Bi atoms. In the second Br site, Br is bonded in a 2-coordinate geometry to three Bi atoms.
DOI: 10.17188/1749241
title: Materials Data on H9C6N10ClO5 by Materials Project

description: H7(C3N5)2H2OClO4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two schembl9913211 molecules, two water molecules, and two ClO4 clusters. In each ClO4 cluster, there are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.45 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.
DOI: 10.17188/1749242
title: Materials Data on KS2N(O2F)2 by Materials Project

description: KN(SO2F)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight ammonia molecules and one KS2(O2F)2 framework. In the KS2(O2F)2 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.78–3.21 Å. The K–F bond length is 3.13 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.78–3.25 Å. The K–F bond length is 3.18 Å. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. The S–F bond length is 1.60 Å. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. Both S–O bond lengths are 1.44 Å. The S–F bond length is 1.62 Å. In the third S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. The S–F bond length is 1.60 Å. In the fourth S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. Both S–O bond lengths are 1.44 Å. The S–F bond length is 1.62 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one K1+ and one S2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one K1+ and one S2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one S2+ atom.
DOI: 10.17188/1749243
title: Materials Data on VF5 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: 10.17188/1749245
title: Materials Data on VAg2PO6 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: 10.17188/1749246
title: Materials Data on Li4Ti2Fe3Cu3O16 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: 10.17188/1749247
title: Materials Data on ZrPCN(OF)3 by Materials Project

description: ZrP(OF)3CN crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen cyanide molecules and one ZrP(OF)3 sheet oriented in the (0, 1, 0) direction. In the ZrP(OF)3 sheet, there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded in an octahedral geometry to two equivalent O2- and four F1- atoms. Both Zr–O bond lengths are 2.22 Å. There are two shorter (1.99 Å) and two longer (2.01 Å) Zr–F bond lengths. In the second Zr3+ site, Zr3+ is bonded in an octahedral geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.15 Å) and two longer (2.16 Å) Zr–O bond lengths. Both Zr–F bond lengths are 1.97 Å. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Zr3+ and one P5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Zr3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Zr3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Zr3+ atom.
DOI: 10.17188/1749249
title: Materials Data on Fe4O7F 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: 10.17188/1749250
title: Materials Data on Li4Fe2Si3O10 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: 10.17188/1749251
title: Materials Data on Na3Mn2P2(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: 10.17188/1749252
title: Materials Data on MgCd by Materials Project

description: MgCd crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to seven Mg and five Cd atoms to form distorted MgMg7Cd5 cuboctahedra that share corners with six equivalent CdMg5Cd7 cuboctahedra, corners with twelve MgMg7Cd5 cuboctahedra, edges with five MgMg7Cd5 cuboctahedra, edges with thirteen CdMg5Cd7 cuboctahedra, faces with ten MgMg7Cd5 cuboctahedra, and faces with ten CdMg5Cd7 cuboctahedra. There are three shorter (3.17 Å) and four longer (3.21 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.07–3.10 Å. In the second Mg site, Mg is bonded to seven Mg and five Cd atoms to form distorted MgMg7Cd5 cuboctahedra that share corners with six equivalent MgMg7Cd5 cuboctahedra, corners with twelve CdMg5Cd7 cuboctahedra, edges with eight MgMg7Cd5 cuboctahedra, edges with ten CdMg5Cd7 cuboctahedra, faces with ten MgMg7Cd5 cuboctahedra, and faces with ten CdMg5Cd7 cuboctahedra. There are two shorter (3.16 Å) and two longer (3.21 Å) Mg–Mg bond lengths. There are three shorter (3.07 Å) and two longer (3.12 Å) Mg–Cd bond lengths. In the third Mg site, Mg is bonded to six Mg and six Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with six equivalent CdMg5Cd7 cuboctahedra, corners with twelve MgMg7Cd5 cuboctahedra, edges with nine MgMg7Cd5 cuboctahedra, edges with nine CdMg5Cd7 cuboctahedra, faces with eight MgMg7Cd5 cuboctahedra, and faces with twelve CdMg5Cd7 cuboctahedra. Both Mg–Mg bond lengths are 3.21 Å. There are a spread of Mg–Cd bond distances ranging from 3.08–3.18 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded to five Mg and seven Cd atoms to form distorted CdMg5Cd7 cuboctahedra that share corners with six equivalent MgMg7Cd5 cuboctahedra, corners with twelve CdMg5Cd7 cuboctahedra, edges with five CdMg6Cd6 cuboctahedra, edges with thirteen MgMg7Cd5 cuboctahedra, faces with ten MgMg7Cd5 cuboctahedra, and faces with ten CdMg5Cd7 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.17–3.21 Å. In the second Cd site, Cd is bonded to six Mg and six Cd atoms to form distorted CdMg6Cd6 cuboctahedra that share corners with six equivalent MgMg7Cd5 cuboctahedra, corners with twelve CdMg5Cd7 cuboctahedra, edges with nine MgMg7Cd5 cuboctahedra, edges with nine CdMg5Cd7 cuboctahedra, faces with eight CdMg5Cd7 cuboctahedra, and faces with twelve MgMg7Cd5 cuboctahedra. There are two shorter (3.20 Å) and two longer (3.21 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded to five Mg and seven Cd atoms to form distorted CdMg5Cd7 cuboctahedra that share corners with six equivalent CdMg5Cd7 cuboctahedra, corners with twelve MgMg7Cd5 cuboctahedra, edges with eight CdMg5Cd7 cuboctahedra, edges with ten MgMg7Cd5 cuboctahedra, faces with ten MgMg7Cd5 cuboctahedra, and faces with ten CdMg5Cd7 cuboctahedra. Both Cd–Cd bond lengths are 3.21 Å.
DOI: 10.17188/1749253
title: Materials Data on ZnC2N6(ClO)2 by Materials Project

description: ZnC2N6(OCl)2 is alpha structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ZnC2N6(OCl)2 clusters. Zn2+ is bonded in a distorted square co-planar geometry to two equivalent N+0.67-, two equivalent O2-, and two equivalent Cl1- atoms. Both Zn–N bond lengths are 2.88 Å. Both Zn–O bond lengths are 2.43 Å. Both Zn–Cl bond lengths are 2.16 Å. C4+ is bonded in a linear geometry to one N+0.67- and one O2- atom. The C–N bond length is 1.22 Å. The C–O bond length is 1.20 Å. There are three inequivalent N+0.67- sites. In the first N+0.67- site, N+0.67- is bonded in a single-bond geometry to one N+0.67- atom. The N–N bond length is 1.11 Å. In the second N+0.67- site, N+0.67- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one N+0.67- atom. In the third N+0.67- site, N+0.67- is bonded in a single-bond geometry to one C4+ atom. O2- is bonded in a 2-coordinate geometry to one Zn2+ and one C4+ atom. Cl1- is bonded in a single-bond geometry to one Zn2+ atom.
DOI: 10.17188/1749257
title: Materials Data on YMg by Materials Project

description: MgY is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.31–3.51 Å. There are a spread of Mg–Y bond distances ranging from 3.26–3.63 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Y atoms. There are two shorter (3.37 Å) and two longer (3.51 Å) Mg–Mg bond lengths. There are a spread of Mg–Y bond distances ranging from 3.26–3.63 Å. In the third Mg site, Mg is bonded to four Mg and eight Y atoms to form distorted MgY8Mg4 cuboctahedra that share corners with eighteen YY5Mg7 cuboctahedra, edges with four equivalent YY4Mg8 cuboctahedra, edges with six equivalent MgY8Mg4 cuboctahedra, faces with two equivalent MgY8Mg4 cuboctahedra, and faces with ten YY4Mg8 cuboctahedra. There are a spread of Mg–Y bond distances ranging from 3.25–3.69 Å. There are four inequivalent Y sites. In the first Y site, Y is bonded to eight Mg and four Y atoms to form distorted YY4Mg8 cuboctahedra that share edges with four equivalent MgY8Mg4 cuboctahedra, edges with fourteen YY4Mg8 cuboctahedra, faces with four equivalent MgY8Mg4 cuboctahedra, and faces with ten YY4Mg8 cuboctahedra. All Y–Y bond lengths are 3.58 Å. In the second Y site, Y is bonded to seven Mg and five Y atoms to form distorted YY5Mg7 cuboctahedra that share corners with nine equivalent MgY8Mg4 cuboctahedra, corners with nine YY5Mg7 cuboctahedra, edges with ten YY4Mg8 cuboctahedra, faces with three equivalent MgY8Mg4 cuboctahedra, and faces with nine YY4Mg8 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.36–3.63 Å. In the third Y site, Y is bonded to seven Mg and five Y atoms to form distorted YY5Mg7 cuboctahedra that share corners with nine equivalent MgY8Mg4 cuboctahedra, corners with nine YY5Mg7 cuboctahedra, edges with ten YY4Mg8 cuboctahedra, faces with three equivalent MgY8Mg4 cuboctahedra, and faces with nine YY4Mg8 cuboctahedra. Both Y–Y bond lengths are 3.36 Å. In the fourth Y site, Y is bonded to seven Mg and five Y atoms to form distorted YY5Mg7 cuboctahedra that share corners with nine equivalent MgY8Mg4 cuboctahedra, corners with nine YY5Mg7 cuboctahedra, edges with ten YY4Mg8 cuboctahedra, faces with three equivalent MgY8Mg4 cuboctahedra, and faces with nine YY4Mg8 cuboctahedra. The Y–Y bond length is 3.63 Å.
DOI: 10.17188/1749259
title: Materials Data on HfZrMo4 by Materials Project

description: HfZrMo4 is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Zr and twelve equivalent Mo atoms. All Hf–Zr bond lengths are 3.30 Å. All Hf–Mo bond lengths are 3.16 Å. Zr is bonded in a 12-coordinate geometry to four equivalent Hf and twelve equivalent Mo atoms. All Zr–Mo bond lengths are 3.16 Å. Mo is bonded to three equivalent Hf, three equivalent Zr, and six equivalent Mo atoms to form a mixture of corner, edge, and face-sharing MoHf3Zr3Mo6 cuboctahedra. All Mo–Mo bond lengths are 2.69 Å.
DOI: 10.17188/1749261
title: Materials Data on Ca2LaBeO5 by Materials Project

description: Ca2BeLaO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.79 Å. Be is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.62 Å) and two longer (1.64 Å) Be–O bond length. La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.75 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four equivalent Ca, one Be, and one La atom. In the second O site, O is bonded in a distorted single-bond geometry to four equivalent Ca, one Be, and one La atom. In the third O site, O is bonded to four equivalent Ca and two equivalent La atoms to form distorted corner-sharing OCa4La2 octahedra. The corner-sharing octahedra tilt angles range from 34–44°. In the fourth O site, O is bonded in a 1-coordinate geometry to three equivalent Ca, one Be, and two equivalent La atoms.
DOI: 10.17188/1749262
title: Materials Data on Tb6Ge3Se14 by Materials Project

description: Tb6Ge3Se14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.93–3.30 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.91–3.28 Å. There are three inequivalent Ge+3.33+ sites. In the first Ge+3.33+ site, Ge+3.33+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.35 Å) and three longer (2.40 Å) Ge–Se bond lengths. In the second Ge+3.33+ site, Ge+3.33+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.35 Å) and three longer (2.40 Å) Ge–Se bond lengths. In the third Ge+3.33+ site, Ge+3.33+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.78 Å) and three longer (2.82 Å) Ge–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Tb3+ and one Ge+3.33+ atom. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Tb3+ and one Ge+3.33+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Tb3+ and one Ge+3.33+ atom. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Tb3+ and one Ge+3.33+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Tb3+ and one Ge+3.33+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Tb3+ and one Ge+3.33+ atom.
DOI: 10.17188/1749263
title: Materials Data on InGaSb2 by Materials Project

description: InGaSb2 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. In3+ is bonded to four Sb3- atoms to form InSb4 tetrahedra that share corners with six equivalent InSb4 tetrahedra and corners with six equivalent GaSb4 tetrahedra. There are three shorter (2.83 Å) and one longer (2.87 Å) In–Sb bond lengths. Ga3+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share corners with six equivalent InSb4 tetrahedra and corners with six equivalent GaSb4 tetrahedra. There are one shorter (2.69 Å) and three longer (2.76 Å) Ga–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to three equivalent In3+ and one Ga3+ atom to form corner-sharing SbIn3Ga tetrahedra. In the second Sb3- site, Sb3- is bonded to one In3+ and three equivalent Ga3+ atoms to form corner-sharing SbInGa3 tetrahedra.
DOI: 10.17188/1749264
title: Materials Data on Fe3Cu by Materials Project

description: Fe3Cu is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to eight Fe and four equivalent Cu atoms to form FeFe8Cu4 cuboctahedra that share corners with twelve equivalent FeFe8Cu4 cuboctahedra, edges with eight equivalent CuFe12 cuboctahedra, edges with sixteen FeFe8Cu4 cuboctahedra, faces with four equivalent CuFe12 cuboctahedra, and faces with fourteen FeFe8Cu4 cuboctahedra. There are four shorter (2.55 Å) and four longer (2.56 Å) Fe–Fe bond lengths. All Fe–Cu bond lengths are 2.55 Å. In the second Fe site, Fe is bonded to eight equivalent Fe and four equivalent Cu atoms to form FeFe8Cu4 cuboctahedra that share corners with four equivalent FeFe8Cu4 cuboctahedra, corners with eight equivalent CuFe12 cuboctahedra, edges with twenty-four FeFe8Cu4 cuboctahedra, faces with six equivalent CuFe12 cuboctahedra, and faces with twelve FeFe8Cu4 cuboctahedra. All Fe–Cu bond lengths are 2.56 Å. Cu is bonded to twelve Fe atoms to form CuFe12 cuboctahedra that share corners with four equivalent CuFe12 cuboctahedra, corners with eight equivalent FeFe8Cu4 cuboctahedra, edges with eight equivalent CuFe12 cuboctahedra, edges with sixteen equivalent FeFe8Cu4 cuboctahedra, faces with four equivalent CuFe12 cuboctahedra, and faces with fourteen FeFe8Cu4 cuboctahedra.
DOI: 10.17188/1749265
title: Materials Data on Li4Mn2Fe3Sb3O16 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: 10.17188/1749267
title: Materials Data on SrMoO3 by Materials Project

description: SrMoO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.87 Å. Mo4+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–23°. There are four shorter (2.05 Å) and two longer (2.10 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Mo4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Mo4+ atoms.
DOI: 10.17188/1749269
title: Materials Data on LiVCuO4 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