cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1685075
title: Materials Data on Rb3LaBr6 by Materials Project

description: Rb3LaBr6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.35–4.04 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.55–4.08 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.49–4.00 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of La–Br bond distances ranging from 2.93–2.99 Å. In the second La3+ site, La3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of La–Br bond distances ranging from 2.92–2.97 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three Rb1+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to four Rb1+ and one La3+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four Rb1+ and one La3+ atom. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Rb1+ and one La3+ atom. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Rb1+ and one La3+ atom. In the sixth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Rb1+ and one La3+ atom.
DOI: 10.17188/1685076
title: Materials Data on Na4Al3Ge3O13 by Materials Project

description: Na4Al3Ge3O13 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All Na–O bond lengths are 2.27 Å. In the second Na site, Na is bonded to four O atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and corners with three equivalent GeO4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.48 Å) Na–O bond lengths. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three equivalent NaO4 tetrahedra and corners with four equivalent GeO4 tetrahedra. All Al–O bond lengths are 1.77 Å. Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three equivalent NaO4 tetrahedra and corners with four equivalent AlO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Ge–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Na, one Al, and one Ge atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Ge atom. In the third O site, O is bonded in a trigonal planar geometry to three equivalent Na atoms. In the fourth O site, O is bonded in a trigonal planar geometry to one Na, one Al, and one Ge atom. In the fifth O site, O is bonded in a trigonal planar geometry to one Na, one Al, and one Ge atom.
DOI: 10.17188/1685077
title: Materials Data on Li2MnVP2(O4F)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: 10.17188/1685078
title: Materials Data on CeDyMg2 by Materials Project

description: Mg2DyCe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Ce atoms. All Mg–Dy bond lengths are 3.30 Å. All Mg–Ce bond lengths are 3.30 Å. Dy is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms. Ce is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1685079
title: Materials Data on YBiPt by Materials Project

description: YBiPt is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Y is bonded to four equivalent Pt and six equivalent Bi atoms to form a mixture of distorted corner and face-sharing YBi6Pt4 tetrahedra. All Y–Pt bond lengths are 2.92 Å. All Y–Bi bond lengths are 3.38 Å. Pt is bonded in a body-centered cubic geometry to four equivalent Y and four equivalent Bi atoms. All Pt–Bi bond lengths are 2.92 Å. Bi is bonded in a 10-coordinate geometry to six equivalent Y and four equivalent Pt atoms.
DOI: 10.17188/1685080
title: Materials Data on AlSb(WO4)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: 10.17188/1685081
title: Materials Data on Cs3TaSe4 by Materials Project

description: Cs3TaSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–3.86 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–3.94 Å. Ta5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.41 Å) and three longer (2.42 Å) Ta–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to six Cs1+ and one Ta5+ atom. In the second Se2- site, Se2- is bonded to five Cs1+ and one Ta5+ atom to form distorted edge-sharing SeCs5Ta octahedra. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to four Cs1+ and one Ta5+ atom.
DOI: 10.17188/1685083
title: Materials Data on Ba(AlGa)2 by Materials Project

description: Ba(GaAl)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight equivalent Ga and eight equivalent Al atoms. All Ba–Ga bond lengths are 3.49 Å. All Ba–Al bond lengths are 3.62 Å. Ga is bonded in a 9-coordinate geometry to four equivalent Ba, one Ga, and four equivalent Al atoms. The Ga–Ga bond length is 2.75 Å. All Ga–Al bond lengths are 2.69 Å. Al is bonded to four equivalent Ba and four equivalent Ga atoms to form a mixture of distorted corner, edge, and face-sharing AlBa4Ga4 tetrahedra.
DOI: 10.17188/1685084
title: Materials Data on KMnCl by Materials Project

description: KMnCl crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. K is bonded in a square co-planar geometry to four equivalent Cl atoms. There are one shorter (3.06 Å) and three longer (3.07 Å) K–Cl bond lengths. Mn is bonded in a linear geometry to two equivalent Cl atoms. Both Mn–Cl bond lengths are 2.75 Å. Cl is bonded to four equivalent K and two equivalent Mn atoms to form a mixture of edge and corner-sharing ClK4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.
DOI: 10.17188/1685085
title: Materials Data on NaLa9(Ge3O13)2 by Materials Project

description: NaLa9Ge6O26 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.51 Å) and three longer (2.68 Å) Na–O bond lengths. There are five inequivalent La3+ sites. In the first 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 2.47–2.91 Å. In the second 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 2.46–2.91 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 2.46–2.96 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.88 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.77 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.76–1.78 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent La3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent La3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two La3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two La3+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ge4+ atom.
DOI: 10.17188/1685086
title: Materials Data on K2U(BrO)4 by Materials Project

description: K2UO4(Br)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four hydrobromic acid molecules and one K2UO4 sheet oriented in the (0, 1, 0) direction. In the K2UO4 sheet, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.41 Å. U4+ is bonded in a linear geometry to two equivalent O2- atoms. Both U–O bond lengths are 1.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and one O2- atom. The O–O bond length is 1.24 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one U4+ atom.
DOI: 10.17188/1685087
title: Materials Data on ThUH8(C2O5)4 by Materials Project

description: UThH8(C2O5)4 crystallizes in the orthorhombic C222 space group. The structure is two-dimensional and consists of two UThH8(C2O5)4 sheets oriented in the (0, 1, 0) direction. U4+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of U–O bond distances ranging from 2.47–2.56 Å. Th4+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Th–O bond distances ranging from 2.52–2.57 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C3+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one U4+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Th4+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C3+ atom.
DOI: 10.17188/1685088
title: Materials Data on Zn(GaS2)2 by Materials Project

description: ZnGa2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with twelve equivalent GaS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–S bond lengths are 2.36 Å. Ga3+ is bonded to six equivalent S2- atoms to form GaS6 octahedra that share corners with six equivalent ZnS4 tetrahedra and edges with six equivalent GaS6 octahedra. All Ga–S bond lengths are 2.47 Å. S2- is bonded to one Zn2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing SZnGa3 trigonal pyramids.
DOI: 10.17188/1685089
title: Materials Data on MnCd4Te5 by Materials Project

description: MnCd4Te5 is Chalcopyrite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Te2- atoms to form MnTe4 tetrahedra that share corners with twelve equivalent CdTe4 tetrahedra. All Mn–Te bond lengths are 2.74 Å. Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with three equivalent MnTe4 tetrahedra and corners with nine equivalent CdTe4 tetrahedra. There are a spread of Cd–Te bond distances ranging from 2.86–2.88 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Mn2+ and three equivalent Cd2+ atoms to form corner-sharing TeMnCd3 tetrahedra. In the second Te2- site, Te2- is bonded to four equivalent Cd2+ atoms to form corner-sharing TeCd4 tetrahedra.
DOI: 10.17188/1685090
title: Materials Data on Li4V3P8O29 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: 10.17188/1685091
title: Materials Data on Lu3Pd4 by Materials Project

description: Lu3Pd4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Lu is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Lu–Pd bond distances ranging from 2.83–3.26 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Lu atoms. In the second Pd site, Pd is bonded in a distorted octahedral geometry to six equivalent Lu atoms. In the third Pd site, Pd is bonded in a 10-coordinate geometry to seven equivalent Lu and three equivalent Pd atoms. There are one shorter (2.89 Å) and two longer (2.95 Å) Pd–Pd bond lengths.
DOI: 10.17188/1685092
title: Materials Data on Mn3Ga by Materials Project

description: Mn3Ga is beta Cu3Ti-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded to eight Mn and four equivalent Ga atoms to form distorted MnMn8Ga4 cuboctahedra that share corners with four equivalent GaMn12 cuboctahedra, corners with fourteen MnMn8Ga4 cuboctahedra, edges with six equivalent GaMn12 cuboctahedra, edges with twelve MnMn8Ga4 cuboctahedra, faces with four equivalent GaMn12 cuboctahedra, and faces with sixteen MnMn8Ga4 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.45–2.70 Å. There are two shorter (2.57 Å) and two longer (2.61 Å) Mn–Ga bond lengths. In the second Mn site, Mn is bonded to eight Mn and four equivalent Ga atoms to form distorted MnMn8Ga4 cuboctahedra that share corners with four equivalent GaMn12 cuboctahedra, corners with fourteen MnMn8Ga4 cuboctahedra, edges with six equivalent GaMn12 cuboctahedra, edges with twelve MnMn8Ga4 cuboctahedra, faces with four equivalent GaMn12 cuboctahedra, and faces with sixteen MnMn8Ga4 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.45–2.69 Å. There are two shorter (2.57 Å) and two longer (2.61 Å) Mn–Ga bond lengths. In the third Mn site, Mn is bonded to eight Mn and four equivalent Ga atoms to form distorted MnMn8Ga4 cuboctahedra that share corners with four equivalent GaMn12 cuboctahedra, corners with fourteen MnMn8Ga4 cuboctahedra, edges with six equivalent GaMn12 cuboctahedra, edges with twelve MnMn8Ga4 cuboctahedra, faces with four equivalent GaMn12 cuboctahedra, and faces with sixteen MnMn8Ga4 cuboctahedra. There are two shorter (2.57 Å) and two longer (2.61 Å) Mn–Ga bond lengths. Ga is bonded to twelve Mn atoms to form GaMn12 cuboctahedra that share corners with six equivalent GaMn12 cuboctahedra, corners with twelve MnMn8Ga4 cuboctahedra, edges with eighteen MnMn8Ga4 cuboctahedra, faces with eight equivalent GaMn12 cuboctahedra, and faces with twelve MnMn8Ga4 cuboctahedra.
DOI: 10.17188/1685093
title: Materials Data on Ca3Mg by Materials Project

description: MgCa3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve Ca atoms to form a mixture of corner, edge, and face-sharing CaCa12 cuboctahedra. There are six shorter (3.82 Å) and six longer (3.92 Å) Ca–Ca bond lengths. In the second Ca site, Ca is bonded to three equivalent Ca and three equivalent Mg atoms to form distorted CaCa3Mg3 cuboctahedra that share corners with eighteen CaCa12 cuboctahedra, edges with twelve CaCa12 cuboctahedra, and faces with two equivalent CaCa3Mg3 cuboctahedra. All Ca–Mg bond lengths are 3.52 Å. Mg is bonded in a 6-coordinate geometry to six equivalent Ca atoms.
DOI: 10.17188/1685094
title: Materials Data on Ce2(TlSn)3 by Materials Project

description: Ce2(TlSn)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ce is bonded to six Tl and six Sn atoms to form CeTl6Sn6 cuboctahedra that share corners with twelve equivalent CeTl6Sn6 cuboctahedra, edges with twelve TlCe4Tl4Sn4 cuboctahedra, faces with six equivalent CeTl6Sn6 cuboctahedra, and faces with six TlCe4Tl4Sn4 cuboctahedra. There are a spread of Ce–Tl bond distances ranging from 3.35–3.50 Å. There are two shorter (3.31 Å) and four longer (3.38 Å) Ce–Sn bond lengths. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Ce, four equivalent Tl, and four equivalent Sn atoms to form TlCe4Tl4Sn4 cuboctahedra that share corners with four equivalent TlCe4Tl4Sn4 cuboctahedra, edges with eight equivalent CeTl6Sn6 cuboctahedra, edges with eight equivalent TlCe4Sn8 cuboctahedra, faces with four equivalent CeTl6Sn6 cuboctahedra, and faces with eight TlCe4Tl4Sn4 cuboctahedra. All Tl–Tl bond lengths are 3.37 Å. All Tl–Sn bond lengths are 3.45 Å. In the second Tl site, Tl is bonded to four equivalent Ce and eight Sn atoms to form TlCe4Sn8 cuboctahedra that share corners with twelve TlCe4Sn8 cuboctahedra, edges with eight equivalent CeTl6Sn6 cuboctahedra, edges with eight equivalent TlCe4Tl4Sn4 cuboctahedra, faces with four equivalent CeTl6Sn6 cuboctahedra, and faces with six TlCe4Sn8 cuboctahedra. There are four shorter (3.36 Å) and four longer (3.37 Å) Tl–Sn bond lengths. In the third Tl site, Tl is bonded to four equivalent Ce, four equivalent Tl, and four equivalent Sn atoms to form TlCe4Tl4Sn4 cuboctahedra that share corners with twelve TlCe4Sn8 cuboctahedra, edges with eight equivalent CeTl6Sn6 cuboctahedra, faces with four equivalent CeTl6Sn6 cuboctahedra, and faces with ten TlCe4Tl4Sn4 cuboctahedra. All Tl–Sn bond lengths are 3.41 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Ce, six Tl, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.40 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Ce, four equivalent Tl, and four equivalent Sn atoms.
DOI: 10.17188/1685095
title: Materials Data on KAlSi3O8 by Materials Project

description: KAlSi3O8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.86 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four SiO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with two equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with four SiO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with two equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Si–O bond distances ranging from 1.79–1.84 Å. In the second Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with two equivalent SiO6 octahedra, and edges with four SiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Si–O bond distances ranging from 1.78–1.86 Å. In the third Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with two equivalent SiO6 octahedra, and edges with four SiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Si–O bond distances ranging from 1.70–1.88 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, one Al3+, and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+, two equivalent Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three Si4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Si4+ atoms.
DOI: 10.17188/1685096
title: Materials Data on BaYFe4O7 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: 10.17188/1685097
title: Materials Data on Y2OF by Materials Project

description: Y2OF crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Y2OF ribbon oriented in the (0, 0, 1) direction. Y is bonded in a linear geometry to one O and one F atom. The Y–O bond length is 2.03 Å. The Y–F bond length is 2.24 Å. O is bonded in a linear geometry to two equivalent Y atoms. F is bonded in a linear geometry to two equivalent Y atoms.