cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1655445
title: Materials Data on Cr2FeNO8 by Materials Project

description: (Cr2FeO8)2N2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four ammonia molecules and one Cr2FeO8 framework. In the Cr2FeO8 framework, there are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–41°. There are a spread of Cr–O bond distances ranging from 1.60–1.70 Å. In the second Cr4+ site, Cr4+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–35°. There are a spread of Cr–O bond distances ranging from 1.61–1.69 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six CrO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one Fe3+ atom.
DOI: 10.17188/1655446
title: Materials Data on Dy2In3Cu by Materials Project

description: Dy2CuIn3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 9-coordinate geometry to three equivalent Cu and nine In atoms. All Dy–Cu bond lengths are 3.03 Å. There are a spread of Dy–In bond distances ranging from 3.14–3.67 Å. In the second Dy site, Dy is bonded in a 9-coordinate geometry to three equivalent Cu and nine In atoms. All Dy–Cu bond lengths are 3.44 Å. There are a spread of Dy–In bond distances ranging from 3.14–3.67 Å. Cu is bonded in a 10-coordinate geometry to six Dy and four In atoms. There are three shorter (2.76 Å) and one longer (2.89 Å) Cu–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six Dy, three equivalent Cu, and one In atom. The In–In bond length is 3.21 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Dy and four In atoms. All In–In bond lengths are 2.86 Å. In the third In site, In is bonded in a 10-coordinate geometry to six Dy, one Cu, and three equivalent In atoms.
DOI: 10.17188/1655447
title: Materials Data on NaLi2MnPCO7 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: 10.17188/1655448
title: Materials Data on Ca8Mn7CrO22 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: 10.17188/1655449
title: Materials Data on Sr2CuMoO6 by Materials Project

description: Sr2CuMoO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded to eight O2- atoms to form distorted SrO8 cuboctahedra that share corners with four equivalent SrO8 cuboctahedra, edges with six equivalent SrO8 cuboctahedra, edges with four equivalent MoO6 octahedra, and edges with four equivalent CuO6 octahedra. There are four shorter (2.67 Å) and four longer (2.74 Å) Sr–O bond lengths. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent CuO6 octahedra and edges with eight equivalent SrO8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There is four shorter (1.94 Å) and two longer (1.95 Å) Mo–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent MoO6 octahedra and edges with eight equivalent SrO8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are four shorter (1.98 Å) and two longer (2.34 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Mo6+, and one Cu2+ atom. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Mo6+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OSr4CuMo octahedra. The corner-sharing octahedra tilt angles range from 0–8°.
DOI: 10.17188/1655450
title: Materials Data on Mn5(OF3)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: 10.17188/1655451
title: Materials Data on Tb(CrGe)6 by Materials Project

description: TbCr6Ge6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tb is bonded to eight Ge atoms to form distorted edge-sharing TbGe8 hexagonal bipyramids. There are two shorter (2.88 Å) and six longer (2.95 Å) Tb–Ge bond lengths. Cr is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.55–2.68 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Tb and six equivalent Cr atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Cr atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Tb, six equivalent Cr, and one Ge atom. The Ge–Ge bond length is 2.56 Å.
DOI: 10.17188/1655452
title: Materials Data on LiFe4(PO4)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: 10.17188/1655453
title: Materials Data on LiH2N by Materials Project

description: LiNH2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Li1+ is bonded in a 2-coordinate geometry to four equivalent N3- and two equivalent H1+ atoms. There are two shorter (2.08 Å) and two longer (2.23 Å) Li–N bond lengths. Both Li–H bond lengths are 2.21 Å. N3- is bonded in a distorted water-like geometry to four equivalent Li1+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom.
DOI: 10.17188/1655454
title: Materials Data on LiHo2Cu(SiO3)4 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: 10.17188/1655455
title: Materials Data on Mg2V3O8 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: 10.17188/1655456
title: Materials Data on CaMg6C by Materials Project

description: CaMg6C crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded in a 2-coordinate geometry to six Mg atoms. There are two shorter (3.18 Å) and four longer (3.77 Å) Ca–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in an L-shaped geometry to two equivalent Mg and two equivalent C atoms. Both Mg–Mg bond lengths are 3.15 Å. Both Mg–C bond lengths are 2.26 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ca and eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.31 Å. In the third Mg site, Mg is bonded in a single-bond geometry to two equivalent Mg and one C atom. The Mg–C bond length is 2.32 Å. In the fourth Mg site, Mg is bonded to four equivalent Ca and eight Mg atoms to form MgCa4Mg8 cuboctahedra that share corners with six equivalent MgCa4Mg8 cuboctahedra, corners with four equivalent CMg6 pentagonal pyramids, edges with two equivalent MgCa4Mg8 cuboctahedra, edges with two equivalent CMg6 pentagonal pyramids, and faces with two equivalent MgCa4Mg8 cuboctahedra. Both Mg–Mg bond lengths are 3.31 Å. C is bonded to six Mg atoms to form distorted CMg6 pentagonal pyramids that share corners with four equivalent MgCa4Mg8 cuboctahedra, edges with two equivalent MgCa4Mg8 cuboctahedra, and edges with two equivalent CMg6 pentagonal pyramids.
DOI: 10.17188/1655457
title: Materials Data on Lu(AsO)2 by Materials Project

description: Lu(AsO)2 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight Lu(AsO)2 clusters. Lu3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Lu–O bond lengths are 2.06 Å. As+0.50+ is bonded in a single-bond geometry to one O2- atom. The As–O bond length is 1.76 Å. O2- is bonded in a linear geometry to one Lu3+ and one As+0.50+ atom.
DOI: 10.17188/1655458
title: Materials Data on Li5Mn3O8 by Materials Project

description: Li5Mn3O8 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are two shorter (2.11 Å) and four longer (2.19 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Li–O bond lengths are 2.08 Å. In the third Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Li–O bond lengths are 2.08 Å. Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There is four shorter (1.96 Å) and two longer (2.03 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Mn+3.67+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+3.67+ atoms to form OLi3Mn3 octahedra that share corners with six equivalent OLi3Mn3 octahedra and edges with twelve equivalent OLi4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1655459
title: Materials Data on BaCoO2 by Materials Project

description: BaCoO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.80 Å. Co2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Co–O bond lengths are 1.99 Å. O2- is bonded to four equivalent Ba2+ and two equivalent Co2+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1655460
title: Materials Data on PrGaPd by Materials Project

description: PrPdGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to five equivalent Pd and six equivalent Ga atoms. There are a spread of Pr–Pd bond distances ranging from 2.97–3.26 Å. There are a spread of Pr–Ga bond distances ranging from 3.14–3.35 Å. Pd is bonded in a 9-coordinate geometry to five equivalent Pr and four equivalent Ga atoms. There are two shorter (2.70 Å) and two longer (2.72 Å) Pd–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Pr and four equivalent Pd atoms.
DOI: 10.17188/1655461
title: Materials Data on Ca2Al2(SiO4)3 by Materials Project

description: Ca2Al2(SiO4)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.85 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.64 Å) Si–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two Si atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ca and one Al atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom.
DOI: 10.17188/1655463
title: Materials Data on ScCoP by Materials Project

description: ScCoP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc2+ is bonded to five equivalent P3- atoms to form distorted ScP5 trigonal bipyramids that share corners with eight equivalent CoP4 tetrahedra, corners with eight equivalent ScP5 trigonal bipyramids, edges with six equivalent CoP4 tetrahedra, and edges with six equivalent ScP5 trigonal bipyramids. There are three shorter (2.67 Å) and two longer (2.69 Å) Sc–P bond lengths. Co1+ is bonded to four equivalent P3- atoms to form CoP4 tetrahedra that share corners with eight equivalent CoP4 tetrahedra, corners with eight equivalent ScP5 trigonal bipyramids, edges with two equivalent CoP4 tetrahedra, and edges with six equivalent ScP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.30–2.42 Å. P3- is bonded in a 9-coordinate geometry to five equivalent Sc2+ and four equivalent Co1+ atoms.
DOI: 10.17188/1655464
title: Materials Data on Tl2PO3 by Materials Project

description: Tl2PO3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.54–2.73 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.61–3.11 Å. P4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one P4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Tl1+ and one P4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one P4+ atom.
DOI: 10.17188/1655465
title: Materials Data on NaBH34(C3N)4 by Materials Project

description: NaBH34(C3N)4 is alpha-like structured and crystallizes in the hexagonal P6_3 space group. The structure is zero-dimensional and consists of two NaBH34(C3N)4 clusters. Na1+ is bonded in a 7-coordinate geometry to four N3- and three equivalent H1+ atoms. There are three shorter (2.62 Å) and one longer (2.66 Å) Na–N bond lengths. All Na–H bond lengths are 2.52 Å. B3+ is bonded in a tetrahedral geometry to four H1+ atoms. There is one shorter (1.23 Å) and three longer (1.24 Å) B–H bond length. There are four inequivalent C+2.17- sites. In the first C+2.17- site, C+2.17- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the second C+2.17- site, C+2.17- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.47 Å. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the third C+2.17- site, C+2.17- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.47 Å. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the fourth C+2.17- site, C+2.17- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Na1+ and three C+2.17- atoms to form distorted corner-sharing NNaC3 tetrahedra. In the second N3- site, N3- is bonded to one Na1+ and three equivalent C+2.17- atoms to form distorted corner-sharing NNaC3 tetrahedra. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Na1+ and one B3+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom.
DOI: 10.17188/1655466
title: Materials Data on Ba3WO6 by Materials Project

description: Ba3WO6 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.31 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.27 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.23 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.22 Å. In the fifth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 13–35°. There are a spread of Ba–O bond distances ranging from 2.58–2.80 Å. In the sixth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–22°. There are a spread of Ba–O bond distances ranging from 2.56–2.66 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six BaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–35°. There are a spread of W–O bond distances ranging from 1.93–2.04 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six BaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–25°. There are a spread of W–O bond distances ranging from 1.92–2.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one W6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and one W6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one W6+ atom.
DOI: 10.17188/1655467
title: Materials Data on Li6SeN4 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: 10.17188/1655468
title: Materials Data on LiV3O4 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