cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1720948
title: Materials Data on AlH6IO4 by Materials Project

description: Al(H3O2)2I crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four hydriodic acid molecules and two Al(H3O2)2 ribbons oriented in the (0, 0, 1) direction. In each Al(H3O2)2 ribbon, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.99 Å. There are three 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Al3+ and two H1+ atoms.
DOI: 10.17188/1720949
title: Materials Data on CeEu3 by Materials Project

description: Eu3Ce is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Eu is bonded to eight equivalent Eu and four equivalent Ce atoms to form EuCe4Eu8 cuboctahedra that share corners with four equivalent CeEu12 cuboctahedra, corners with fourteen equivalent EuCe4Eu8 cuboctahedra, edges with six equivalent CeEu12 cuboctahedra, edges with twelve equivalent EuCe4Eu8 cuboctahedra, faces with four equivalent CeEu12 cuboctahedra, and faces with sixteen equivalent EuCe4Eu8 cuboctahedra. There are a spread of Eu–Eu bond distances ranging from 3.80–3.96 Å. There are two shorter (3.84 Å) and two longer (3.88 Å) Eu–Ce bond lengths. Ce is bonded to twelve equivalent Eu atoms to form CeEu12 cuboctahedra that share corners with six equivalent CeEu12 cuboctahedra, corners with twelve equivalent EuCe4Eu8 cuboctahedra, edges with eighteen equivalent EuCe4Eu8 cuboctahedra, faces with eight equivalent CeEu12 cuboctahedra, and faces with twelve equivalent EuCe4Eu8 cuboctahedra.
DOI: 10.17188/1720951
title: Materials Data on SrLiTi4CrO11 by Materials Project

description: LiSrTi4CrO11 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra and corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.67–3.18 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with two equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent CrO6 octahedra, corners with four TiO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–52°. There are a spread of Ti–O bond distances ranging from 1.82–2.13 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ti–O bond distances ranging from 1.84–2.29 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–19°. There are a spread of Cr–O bond distances ranging from 1.98–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Sr2+, one Ti4+, and one Cr3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Sr2+, one Ti4+, and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a tetrahedral geometry to one Li1+ and three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Sr2+, two Ti4+, and one Cr3+ atom.
DOI: 10.17188/1720952
title: Materials Data on SrMg5 by Materials Project

description: SrMg5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to two equivalent Sr and ten Mg atoms to form distorted SrSr2Mg10 cuboctahedra that share corners with six equivalent SrSr2Mg10 cuboctahedra, corners with twelve MgSr2Mg10 cuboctahedra, edges with fourteen MgMg10 cuboctahedra, faces with four equivalent SrSr2Mg10 cuboctahedra, and faces with six MgMg10 cuboctahedra. Both Sr–Sr bond lengths are 3.51 Å. There are a spread of Sr–Mg bond distances ranging from 3.46–3.66 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg atoms to form distorted MgMg10 cuboctahedra that share corners with eight MgMg10 cuboctahedra, edges with eight equivalent SrSr2Mg10 cuboctahedra, faces with two equivalent SrSr2Mg10 cuboctahedra, and faces with fourteen MgMg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.28 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four equivalent Sr and six Mg atoms. There are two shorter (3.20 Å) and two longer (3.51 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sr and eight Mg atoms. There are four shorter (3.29 Å) and two longer (3.51 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form distorted MgSr2Mg10 cuboctahedra that share corners with six equivalent SrSr2Mg10 cuboctahedra, corners with twelve MgSr2Mg10 cuboctahedra, edges with three equivalent SrSr2Mg10 cuboctahedra, edges with three equivalent MgSr2Mg10 cuboctahedra, faces with two equivalent SrSr2Mg10 cuboctahedra, and faces with twelve MgMg10 cuboctahedra. There are two shorter (3.13 Å) and two longer (3.51 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form distorted MgSr2Mg10 cuboctahedra that share corners with six equivalent SrSr2Mg10 cuboctahedra, corners with sixteen MgMg10 cuboctahedra, edges with three equivalent SrSr2Mg10 cuboctahedra, edges with three equivalent MgSr2Mg10 cuboctahedra, faces with two equivalent SrSr2Mg10 cuboctahedra, and faces with ten MgMg10 cuboctahedra. Both Mg–Mg bond lengths are 3.51 Å.
DOI: 10.17188/1720953
title: Materials Data on LaGePt by Materials Project

description: LaPtGe is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. La is bonded to six Pt and six equivalent Ge atoms to form a mixture of edge and face-sharing LaGe6Pt6 cuboctahedra. All La–Pt bond lengths are 3.30 Å. There are four shorter (3.28 Å) and two longer (3.35 Å) La–Ge bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 3-coordinate geometry to six equivalent La and three equivalent Ge atoms. There are two shorter (2.50 Å) and one longer (2.52 Å) Pt–Ge bond lengths. In the second Pt site, Pt is bonded in a 3-coordinate geometry to six equivalent La and three equivalent Ge atoms. There are two shorter (2.50 Å) and one longer (2.52 Å) Pt–Ge bond lengths. Ge is bonded in a 3-coordinate geometry to six equivalent La and three Pt atoms.
DOI: 10.17188/1720954
title: Materials Data on NaHg2Pb by Materials Project

description: NaHg2Pb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaHg2Pb ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Hg atoms. Both Na–Hg bond lengths are 2.99 Å. Hg is bonded in a linear geometry to one Na and one Pb atom. The Hg–Pb bond length is 3.00 Å. Pb is bonded in a linear geometry to two equivalent Hg atoms.
DOI: 10.17188/1720955
title: Materials Data on Ba2TbCl7 by Materials Project

description: Ba2TbCl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.12–3.36 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.12–3.38 Å. Tb3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Cl1- atoms. There are a spread of Tb–Cl bond distances ranging from 2.69–2.79 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Ba2+ and one Tb3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Tb tetrahedra. In the second Cl1- site, Cl1- is bonded to three Ba2+ and one Tb3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Tb tetrahedra. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Tb3+ atom. In the fourth Cl1- site, Cl1- is bonded to three Ba2+ and one Tb3+ atom to form a mixture of edge and corner-sharing ClBa3Tb tetrahedra. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Tb3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Tb3+ atom. In the seventh Cl1- site, Cl1- is bonded to three Ba2+ and one Tb3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Tb tetrahedra.
DOI: 10.17188/1720959
title: Materials Data on NaVP2O7 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: 10.17188/1720960
title: Materials Data on DyCoSi2Rh by Materials Project

description: DyRhCoSi2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Dy3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Dy–Si bond lengths are 3.07 Å. Rh3+ is bonded to four equivalent Si4- atoms to form RhSi4 tetrahedra that share corners with four equivalent RhSi4 tetrahedra and edges with four equivalent CoSi4 tetrahedra. All Rh–Si bond lengths are 2.35 Å. Co2+ is bonded to four equivalent Si4- atoms to form CoSi4 tetrahedra that share corners with four equivalent CoSi4 tetrahedra and edges with four equivalent RhSi4 tetrahedra. All Co–Si bond lengths are 2.35 Å. Si4- is bonded in a 2-coordinate geometry to four equivalent Dy3+, two equivalent Rh3+, two equivalent Co2+, and one Si4- atom. The Si–Si bond length is 2.45 Å.
DOI: 10.17188/1720962
title: Materials Data on NbCo by Materials Project

description: NbCo is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to three equivalent Nb and six Co atoms. All Nb–Nb bond lengths are 3.16 Å. There are three shorter (2.73 Å) and three longer (2.79 Å) Nb–Co bond lengths. In the second Nb site, Nb is bonded in a 6-coordinate geometry to three equivalent Nb and six Co atoms. All Nb–Nb bond lengths are 3.14 Å. All Nb–Co bond lengths are 2.74 Å. In the third Nb site, Nb is bonded in a 8-coordinate geometry to two Nb and six equivalent Co atoms. There are one shorter (2.64 Å) and one longer (2.72 Å) Nb–Nb bond lengths. All Nb–Co bond lengths are 2.67 Å. In the fourth Nb site, Nb is bonded in a 8-coordinate geometry to eight Nb and six equivalent Co atoms. The Nb–Nb bond length is 2.75 Å. All Nb–Co bond lengths are 2.68 Å. In the fifth Nb site, Nb is bonded in a 10-coordinate geometry to seven Nb and nine equivalent Co atoms. There are three shorter (2.88 Å) and three longer (2.95 Å) Nb–Nb bond lengths. There are three shorter (2.81 Å) and six longer (3.00 Å) Nb–Co bond lengths. In the sixth Nb site, Nb is bonded in a 6-coordinate geometry to four Nb and twelve Co atoms. All Nb–Nb bond lengths are 2.90 Å. There are a spread of Nb–Co bond distances ranging from 2.68–3.01 Å. In the seventh Nb site, Nb is bonded to six equivalent Nb and six equivalent Co atoms to form distorted NbNb6Co6 cuboctahedra that share corners with twelve equivalent CoNb8Co4 cuboctahedra, edges with six equivalent NbNb6Co6 cuboctahedra, and faces with eighteen equivalent CoNb8Co4 cuboctahedra. All Nb–Co bond lengths are 2.54 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to seven Nb and five Co atoms to form CoNb7Co5 cuboctahedra that share corners with fifteen CoNb7Co5 cuboctahedra, edges with five CoNb8Co4 cuboctahedra, and faces with thirteen CoNb7Co5 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.49 Å. In the second Co site, Co is bonded to eight Nb and four equivalent Co atoms to form distorted CoNb8Co4 cuboctahedra that share corners with two equivalent NbNb6Co6 cuboctahedra, corners with thirteen CoNb7Co5 cuboctahedra, edges with five CoNb7Co5 cuboctahedra, faces with three equivalent NbNb6Co6 cuboctahedra, and faces with ten equivalent CoNb8Co4 cuboctahedra. There are two shorter (2.41 Å) and two longer (2.53 Å) Co–Co bond lengths. In the third Co site, Co is bonded to six equivalent Nb and six equivalent Co atoms to form CoNb6Co6 cuboctahedra that share corners with twelve equivalent CoNb7Co5 cuboctahedra, edges with six equivalent CoNb6Co6 cuboctahedra, and faces with eighteen equivalent CoNb7Co5 cuboctahedra.
DOI: 10.17188/1720963
title: Materials Data on YBC by Materials Project

description: YBC crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y is bonded to six equivalent B and six equivalent C atoms to form a mixture of face and edge-sharing YB6C6 cuboctahedra. All Y–B bond lengths are 2.67 Å. All Y–C bond lengths are 2.67 Å. B is bonded in a trigonal planar geometry to six equivalent Y and three equivalent C atoms. All B–C bond lengths are 1.75 Å. C is bonded in a trigonal planar geometry to six equivalent Y and three equivalent B atoms.
DOI: 10.17188/1720964
title: Materials Data on Cr(NiN)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1720965
title: Materials Data on Lu(Al5Os)2 by Materials Project

description: Lu(OsAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 10-coordinate geometry to four equivalent Os and fourteen Al atoms. All Lu–Os bond lengths are 3.45 Å. There are a spread of Lu–Al bond distances ranging from 3.10–3.35 Å. Os is bonded in a 10-coordinate geometry to two equivalent Lu and ten Al atoms. There are a spread of Os–Al bond distances ranging from 2.57–2.73 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Lu and two equivalent Os atoms. In the second Al site, Al is bonded in a 2-coordinate geometry to one Lu and two equivalent Os atoms. In the third Al site, Al is bonded in a distorted bent 120 degrees geometry to one Lu and two equivalent Os atoms. In the fourth Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent Lu and two equivalent Os atoms. In the fifth Al site, Al is bonded in a distorted linear geometry to two equivalent Lu and two equivalent Os atoms.
DOI: 10.17188/1720966
title: Materials Data on KNaSi5SnW3O13 by Materials Project

description: (W)3KNaSnSi5O13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of twelve tungsten molecules and one KNaSnSi5O13 framework. In the KNaSnSi5O13 framework, K1+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 3.12–3.43 Å. Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (2.34 Å) and two longer (2.40 Å) Na–O bond lengths. Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.10 Å. There are three inequivalent Si+2.40+ sites. In the first Si+2.40+ site, Si+2.40+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si+2.40+ site, Si+2.40+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the third Si+2.40+ site, Si+2.40+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si+2.40+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si+2.40+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one K1+ and two equivalent Si+2.40+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sn2+, and one Si+2.40+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Sn2+, and one Si+2.40+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Na1+, one Sn2+, and one Si+2.40+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si+2.40+ atoms.
DOI: 10.17188/1720967
title: Materials Data on Cs2BaBr4 by Materials Project

description: Cs2BaBr4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight equivalent Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.51–3.80 Å. Ba2+ is bonded to eight equivalent Br1- atoms to form distorted edge-sharing BaBr8 hexagonal bipyramids. There are four shorter (3.34 Å) and four longer (3.69 Å) Ba–Br bond lengths. Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Ba2+ atoms.
DOI: 10.17188/1720968
title: Materials Data on SrMg by Materials Project

description: SrMg crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 4-coordinate geometry to five Sr and four Mg atoms. There are a spread of Sr–Sr bond distances ranging from 3.86–4.01 Å. There are two shorter (3.42 Å) and two longer (3.50 Å) Sr–Mg bond lengths. In the second Sr site, Sr is bonded to seven Sr and five Mg atoms to form a mixture of distorted corner and face-sharing SrSr7Mg5 cuboctahedra. There are two shorter (4.01 Å) and two longer (4.03 Å) Sr–Sr bond lengths. There are a spread of Sr–Mg bond distances ranging from 3.73–3.87 Å. In the third Sr site, Sr is bonded in a 12-coordinate geometry to six Sr and six Mg atoms. Both Sr–Sr bond lengths are 4.03 Å. There are a spread of Sr–Mg bond distances ranging from 3.33–3.92 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Sr and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.45 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to five Sr and four Mg atoms. Both Mg–Mg bond lengths are 3.29 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to five Sr and two equivalent Mg atoms.
DOI: 10.17188/1720969
title: Materials Data on V6O7F5 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: 10.17188/1720970
title: Materials Data on Ce3SnO8 by Materials Project

description: Ce3SnO8 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.40 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.34 Å) and two longer (2.40 Å) Ce–O bond lengths. Sn4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.20 Å) and six longer (2.30 Å) Sn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Ce4+ and one Sn4+ atom to form OCe3Sn tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCeSn3 tetrahedra. In the third O2- site, O2- is bonded to one Ce4+ and three equivalent Sn4+ atoms to form OCeSn3 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Sn tetrahedra. In the fourth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.
DOI: 10.17188/1720971
title: Materials Data on Cs2TaAgBr6 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: 10.17188/1720972
title: Materials Data on V2(CN2)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1720973
title: Materials Data on YMgCrS4 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