cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1725410
title: Materials Data on HfAlPd by Materials Project

description: HfPdAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to three equivalent Hf, five Pd, and seven Al atoms. There are one shorter (3.20 Å) and two longer (3.24 Å) Hf–Hf bond lengths. There are a spread of Hf–Pd bond distances ranging from 2.95–3.15 Å. There are a spread of Hf–Al bond distances ranging from 3.10–3.14 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, seven Pd, and five Al atoms. The Hf–Hf bond length is 3.07 Å. There are two shorter (3.04 Å) and five longer (3.08 Å) Hf–Pd bond lengths. There are a spread of Hf–Al bond distances ranging from 3.04–3.13 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to six Hf and six Al atoms to form distorted PdHf6Al6 cuboctahedra that share corners with four equivalent AlHf6Al2Pd4 cuboctahedra, corners with fourteen PdHf6Al6 cuboctahedra, edges with six PdHf6Al6 cuboctahedra, faces with four equivalent PdHf6Al2Pd4 cuboctahedra, and faces with six equivalent AlHf6Al2Pd4 cuboctahedra. There are a spread of Pd–Al bond distances ranging from 2.58–2.71 Å. In the second Pd site, Pd is bonded to six Hf, four Pd, and two equivalent Al atoms to form distorted PdHf6Al2Pd4 cuboctahedra that share corners with four equivalent AlHf6Al2Pd4 cuboctahedra, corners with eight PdHf6Al6 cuboctahedra, edges with two equivalent PdHf6Al2Pd4 cuboctahedra, faces with six equivalent AlHf6Al2Pd4 cuboctahedra, and faces with ten PdHf6Al6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.62–2.71 Å. Both Pd–Al bond lengths are 2.58 Å. In the third Pd site, Pd is bonded to six Hf, four equivalent Pd, and two equivalent Al atoms to form distorted PdHf6Al2Pd4 cuboctahedra that share corners with four equivalent AlHf6Al2Pd4 cuboctahedra, corners with six PdHf6Al6 cuboctahedra, edges with six PdHf6Al6 cuboctahedra, faces with six equivalent AlHf6Al2Pd4 cuboctahedra, and faces with eight equivalent PdHf6Al2Pd4 cuboctahedra. Both Pd–Al bond lengths are 2.59 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Hf, four Pd, and two equivalent Al atoms to form distorted AlHf6Al2Pd4 cuboctahedra that share corners with eight PdHf6Al6 cuboctahedra, edges with six equivalent AlHf6Al2Pd4 cuboctahedra, faces with two equivalent AlHf6Al2Pd4 cuboctahedra, and faces with twelve PdHf6Al6 cuboctahedra. Both Al–Al bond lengths are 2.68 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six Hf, two equivalent Pd, and four Al atoms. There are one shorter (2.58 Å) and one longer (2.77 Å) Al–Al bond lengths.
DOI: 10.17188/1725411
title: Materials Data on AlIn(CuS2)2 by Materials Project

description: InAl(CuS2)2 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with four equivalent InS4 tetrahedra, and corners with four equivalent AlS4 tetrahedra. All Cu–S bond lengths are 2.35 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with four equivalent InS4 tetrahedra, and corners with four equivalent AlS4 tetrahedra. All Cu–S bond lengths are 2.34 Å. In3+ is bonded to four equivalent S2- atoms to form InS4 tetrahedra that share corners with four equivalent AlS4 tetrahedra and corners with eight CuS4 tetrahedra. All In–S bond lengths are 2.50 Å. Al3+ is bonded to four equivalent S2- atoms to form AlS4 tetrahedra that share corners with four equivalent InS4 tetrahedra and corners with eight CuS4 tetrahedra. All Al–S bond lengths are 2.28 Å. S2- is bonded to two Cu1+, one In3+, and one Al3+ atom to form corner-sharing SAlInCu2 tetrahedra.
DOI: 10.17188/1725412
title: Materials Data on K3Pr by Materials Project

description: K3Pr is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight K and four equivalent Pr atoms to form KK8Pr4 cuboctahedra that share corners with twelve equivalent KK8Pr4 cuboctahedra, edges with eight equivalent KK8Pr4 cuboctahedra, edges with eight equivalent PrK12 cuboctahedra, faces with four equivalent PrK12 cuboctahedra, and faces with ten equivalent KK8Pr4 cuboctahedra. There are four shorter (4.12 Å) and four longer (4.46 Å) K–K bond lengths. All K–Pr bond lengths are 4.46 Å. In the second K site, K is bonded in a distorted square co-planar geometry to eight equivalent K and four equivalent Pr atoms. All K–Pr bond lengths are 4.12 Å. Pr is bonded to twelve K atoms to form PrK12 cuboctahedra that share corners with four equivalent PrK12 cuboctahedra, edges with eight equivalent PrK12 cuboctahedra, edges with sixteen equivalent KK8Pr4 cuboctahedra, faces with four equivalent PrK12 cuboctahedra, and faces with eight equivalent KK8Pr4 cuboctahedra.
DOI: 10.17188/1725413
title: Materials Data on Li6CrCo3(PO4)6 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: 10.17188/1725414
title: Materials Data on Zn7GeN6 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: 10.17188/1725415
title: Materials Data on YTm3 by Materials Project

description: Tm3Y is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded to eight Tm and four equivalent Y atoms to form TmY4Tm8 cuboctahedra that share corners with four equivalent YTm12 cuboctahedra, corners with fourteen TmY4Tm8 cuboctahedra, edges with six equivalent YTm12 cuboctahedra, edges with twelve TmY4Tm8 cuboctahedra, faces with four equivalent YTm12 cuboctahedra, and faces with sixteen TmY4Tm8 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.47–3.61 Å. There are two shorter (3.48 Å) and two longer (3.58 Å) Tm–Y bond lengths. In the second Tm site, Tm is bonded to eight equivalent Tm and four equivalent Y atoms to form TmY4Tm8 cuboctahedra that share corners with four equivalent YTm12 cuboctahedra, corners with fourteen TmY4Tm8 cuboctahedra, edges with six equivalent YTm12 cuboctahedra, edges with twelve equivalent TmY4Tm8 cuboctahedra, faces with four equivalent YTm12 cuboctahedra, and faces with sixteen TmY4Tm8 cuboctahedra. There are two shorter (3.48 Å) and two longer (3.58 Å) Tm–Y bond lengths. In the third Tm site, Tm is bonded to eight equivalent Tm and four equivalent Y atoms to form TmY4Tm8 cuboctahedra that share corners with four equivalent YTm12 cuboctahedra, corners with fourteen TmY4Tm8 cuboctahedra, edges with six equivalent YTm12 cuboctahedra, edges with twelve equivalent TmY4Tm8 cuboctahedra, faces with four equivalent YTm12 cuboctahedra, and faces with sixteen TmY4Tm8 cuboctahedra. There are two shorter (3.48 Å) and two longer (3.58 Å) Tm–Y bond lengths. Y is bonded to twelve Tm atoms to form YTm12 cuboctahedra that share corners with six equivalent YTm12 cuboctahedra, corners with twelve TmY4Tm8 cuboctahedra, edges with eighteen TmY4Tm8 cuboctahedra, faces with eight equivalent YTm12 cuboctahedra, and faces with twelve TmY4Tm8 cuboctahedra.
DOI: 10.17188/1725416
title: Materials Data on ZnTe(H2N)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: 10.17188/1725417
title: Materials Data on Ca8Mn7CrO20 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: 10.17188/1725418
title: Materials Data on LiCSN by Materials Project

description: LiSCN crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to three equivalent N3- and three equivalent S2- atoms to form a mixture of distorted corner and edge-sharing LiS3N3 octahedra. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.05 Å) and two longer (2.46 Å) Li–N bond lengths. There are two shorter (2.73 Å) and one longer (2.86 Å) Li–S bond lengths. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. N3- is bonded to three equivalent Li1+ and one C4+ atom to form distorted NLi3C tetrahedra that share corners with two equivalent NLi3C tetrahedra, corners with eight equivalent SLi3C tetrahedra, an edgeedge with one SLi3C tetrahedra, and edges with two equivalent NLi3C tetrahedra. S2- is bonded to three equivalent Li1+ and one C4+ atom to form SLi3C tetrahedra that share corners with six equivalent SLi3C tetrahedra, corners with eight equivalent NLi3C tetrahedra, and an edgeedge with one NLi3C tetrahedra.
DOI: 10.17188/1725419
title: Materials Data on LuMg3 by Materials Project

description: Mg3Lu is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Lu atoms. All Mg–Mg bond lengths are 3.14 Å. There are four shorter (3.61 Å) and two longer (3.66 Å) Mg–Lu bond lengths. In the second Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Lu atoms. All Mg–Lu bond lengths are 3.14 Å. Lu is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.
DOI: 10.17188/1725421
title: Materials Data on CsRb2AuBr6 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: 10.17188/1725422
title: Materials Data on TaVRu2 by Materials Project

description: TaVRu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaVRu2 ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent Ru atoms. Both Ta–Ru bond lengths are 2.24 Å. V is bonded in a linear geometry to two equivalent Ru atoms. Both V–Ru bond lengths are 2.31 Å. Ru is bonded in a linear geometry to one Ta and one V atom.
DOI: 10.17188/1725423
title: Materials Data on Al2OsRh by Materials Project

description: OsRhAl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two OsRhAl2 ribbons oriented in the (0, 1, 0) direction. Os is bonded in a linear geometry to two equivalent Al atoms. Both Os–Al bond lengths are 2.48 Å. Rh is bonded in a linear geometry to two equivalent Al atoms. Both Rh–Al bond lengths are 2.39 Å. Al is bonded in a linear geometry to one Os and one Rh atom.
DOI: 10.17188/1725424
title: Materials Data on Li3Mn2(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: 10.17188/1725425
title: Materials Data on ErBrO by Materials Project

description: ErOBr is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one ErOBr sheet oriented in the (0, 0, 1) direction. Er3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Er–O bond lengths are 2.22 Å. All Er–Br bond lengths are 3.19 Å. O2- is bonded to four equivalent Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Er3+ atoms.
DOI: 10.17188/1725426
title: Materials Data on CeSb3Pd by Materials Project

description: CePdSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Ce–Sb bond distances ranging from 3.22–3.47 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Ce–Sb bond distances ranging from 3.22–3.33 Å. Pd2+ is bonded to six Sb+1.67- atoms to form a mixture of edge, corner, and face-sharing PdSb6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of Pd–Sb bond distances ranging from 2.73–2.84 Å. There are five inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four Ce3+ and four equivalent Sb+1.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.13–3.27 Å. In the second Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four Ce3+ and two equivalent Pd2+ atoms. In the third Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Ce3+ and four equivalent Pd2+ atoms. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four Ce3+, two equivalent Pd2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.10 Å. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to one Ce3+, four equivalent Pd2+, and one Sb+1.67- atom.
DOI: 10.17188/1725427
title: Materials Data on Ce5Ge2Pd by Materials Project

description: Ce5PdGe2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Pd and four equivalent Ge atoms to form corner-sharing CeGe4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. Both Ce–Pd bond lengths are 3.26 Å. All Ce–Ge bond lengths are 3.11 Å. In the second Ce site, Ce is bonded in a 5-coordinate geometry to two equivalent Pd and three equivalent Ge atoms. Both Ce–Pd bond lengths are 3.13 Å. There are one shorter (3.00 Å) and two longer (3.13 Å) Ce–Ge bond lengths. Pd is bonded in a distorted q6 geometry to ten Ce atoms. Ge is bonded in a 9-coordinate geometry to eight Ce and one Ge atom. The Ge–Ge bond length is 2.68 Å.
DOI: 10.17188/1725428
title: Materials Data on Cs3SmCl6 by Materials Project

description: Cs3SmCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.68–4.03 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.46–3.80 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.46–3.84 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sm–Cl bond distances ranging from 2.69–2.72 Å. In the second Sm3+ site, Sm3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sm–Cl bond distances ranging from 2.71–2.73 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Sm3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Sm3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Sm3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Sm3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Sm3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Sm3+ atom.
DOI: 10.17188/1725429
title: Materials Data on NaTi(SiO3)2 by Materials Project

description: NaTiSi2O6 is Esseneite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.89 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.13 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–58°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ti3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Ti3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Ti3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ti3+, and one Si4+ atom.
DOI: 10.17188/1725430
title: Materials Data on Bi3(PO5)2 by Materials Project

description: Bi3(PO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Bi+3.33+ sites. In the first Bi+3.33+ site, Bi+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.88 Å. In the second Bi+3.33+ site, Bi+3.33+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.28–2.62 Å. In the third Bi+3.33+ site, Bi+3.33+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.96 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BiO7 pentagonal bipyramids. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi+3.33+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi+3.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi+3.33+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi+3.33+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.33+ and one P5+ atom.
DOI: 10.17188/1725431
title: Materials Data on Li2FeGeO4 by Materials Project

description: Li2FeGeO4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, and corners with four equivalent GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There is one shorter (1.78 Å) and three longer (1.79 Å) Ge–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one Ge4+ atom to form corner-sharing OLi2FeGe tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one Ge4+ atom to form corner-sharing OLi2FeGe tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one Ge4+ atom to form corner-sharing OLi2FeGe tetrahedra.
DOI: 10.17188/1725432
title: Materials Data on Na3CoBAsO7 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