cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1742391
title: Materials Data on Li4WO6 by Materials Project

description: Li4WO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent LiO6 octahedra, edges with two equivalent WO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–19°. There are a spread of Li–O bond distances ranging from 2.06–2.25 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with three equivalent WO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–19°. There are a spread of Li–O bond distances ranging from 2.01–2.32 Å. W is bonded to six O atoms to form WO6 octahedra that share corners with four equivalent LiO6 octahedra and edges with ten LiO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There is four shorter (1.94 Å) and two longer (1.95 Å) W–O bond length. There are two inequivalent O sites. In the first O site, O is bonded to four Li and one W atom to form a mixture of edge and corner-sharing OLi4W square pyramids. In the second O site, O is bonded to four Li and one W atom to form a mixture of edge and corner-sharing OLi4W square pyramids.
DOI: 10.17188/1742393
title: Materials Data on Fe6O11F 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: 10.17188/1742394
title: Materials Data on Li4Mn3Co2Ni3O16 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: 10.17188/1742395
title: Materials Data on BaGeN2 by Materials Project

description: BaGeN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–2.85 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.84–3.38 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. There is three shorter (1.90 Å) and one longer (1.91 Å) Ge–N bond length. In the second Ge4+ site, Ge4+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. There are a spread of Ge–N bond distances ranging from 1.89–1.92 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Ge4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Ge4+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three Ba2+ and two Ge4+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three equivalent Ba2+ and two Ge4+ atoms.
DOI: 10.17188/1742396
title: Materials Data on MgCrH22O15 by Materials Project

description: Mg(H2O)6CrO4(H2O)5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two cq4 molecules, two magnesium;hexahydrate molecules, and ten water molecules.
DOI: 10.17188/1742397
title: Materials Data on LaNi3B by Materials Project

description: LaNi3B crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 2-coordinate geometry to twelve Ni and two B atoms. There are a spread of La–Ni bond distances ranging from 2.95–3.18 Å. There are one shorter (2.96 Å) and one longer (3.01 Å) La–B bond lengths. In the second La site, La is bonded in a 4-coordinate geometry to twelve Ni and two equivalent B atoms. There are a spread of La–Ni bond distances ranging from 2.98–3.18 Å. Both La–B bond lengths are 3.05 Å. In the third La site, La is bonded in a 10-coordinate geometry to twelve Ni and two equivalent B atoms. There are a spread of La–Ni bond distances ranging from 3.03–3.23 Å. Both La–B bond lengths are 2.93 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted linear geometry to four equivalent La and two B atoms. There are one shorter (2.04 Å) and one longer (2.15 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded in a distorted linear geometry to four La and two equivalent B atoms. Both Ni–B bond lengths are 2.09 Å. In the third Ni site, Ni is bonded in a 2-coordinate geometry to four La and two B atoms. There are one shorter (2.02 Å) and one longer (2.03 Å) Ni–B bond lengths. In the fourth Ni site, Ni is bonded in a 2-coordinate geometry to four La and two B atoms. There are one shorter (2.01 Å) and one longer (2.02 Å) Ni–B bond lengths. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two La and six Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent La and six Ni atoms. In the third B site, B is bonded in a 8-coordinate geometry to two equivalent La and six Ni atoms.
DOI: 10.17188/1742398
title: Materials Data on Ta4SeS by Materials Project

description: Ta2SeTa2S crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Ta2S sheet oriented in the (0, 0, 1) direction and one Ta2Se sheet oriented in the (0, 0, 1) direction. In the Ta2S sheet, there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent S atoms. All Ta–S bond lengths are 2.56 Å. In the second Ta site, Ta is bonded in a distorted single-bond geometry to one S atom. The Ta–S bond length is 2.66 Å. S is bonded in a distorted pentagonal planar geometry to five Ta atoms. In the Ta2Se sheet, there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent Se atoms. All Ta–Se bond lengths are 2.69 Å. In the second Ta site, Ta is bonded in a 1-coordinate geometry to one Se atom. The Ta–Se bond length is 2.91 Å. Se is bonded in a 5-coordinate geometry to five Ta atoms.
DOI: 10.17188/1742399
title: Materials Data on Mg2CoB2Ir5 by Materials Project

description: Mg2Ir5CoB2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a 11-coordinate geometry to ten Ir and one B atom. There are a spread of Mg–Ir bond distances ranging from 2.77–2.93 Å. The Mg–B bond length is 2.63 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent B atoms. All Ir–B bond lengths are 2.22 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Mg, two equivalent Co, and two equivalent B atoms. Both Ir–Co bond lengths are 2.58 Å. Both Ir–B bond lengths are 2.15 Å. Co is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. B is bonded in a 7-coordinate geometry to one Mg and six Ir atoms.
DOI: 10.17188/1742400
title: Materials Data on Mo3H20C8S13N2 by Materials Project

description: Mo3S13(C4NH10)2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and two Mo3S13 clusters. In each Mo3S13 cluster, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to seven S2- atoms to form distorted face-sharing MoS7 pentagonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.51 Å. In the second Mo6+ site, Mo6+ is bonded to seven S2- atoms to form distorted face-sharing MoS7 pentagonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.52 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Mo6+ and one S2- atom. The S–S bond length is 2.02 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Mo6+ and one S2- atom. The S–S bond length is 2.03 Å. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mo6+ and one S2- atom. The S–S bond length is 2.03 Å. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Mo6+ and one S2- atom. The S–S bond length is 2.03 Å. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mo6+ and one S2- atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Mo6+ and one S2- atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to one Mo6+ and one S2- atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to one Mo6+ and one S2- atom.
DOI: 10.17188/1742401
title: Materials Data on AlNiO3 by Materials Project

description: NiAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ni3+ is bonded to twelve equivalent O2- atoms to form NiO12 cuboctahedra that share corners with twelve equivalent NiO12 cuboctahedra, faces with six equivalent NiO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All Ni–O bond lengths are 2.59 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent NiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.83 Å. O2- is bonded in a linear geometry to four equivalent Ni3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1742402
title: Materials Data on ThTaN3 by Materials Project

description: ThTaN3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Th–N bond distances ranging from 2.39–2.62 Å. Ta5+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are two shorter (2.07 Å) and four longer (2.16 Å) Ta–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Th4+ and two equivalent Ta5+ atoms to form distorted corner-sharing NTh2Ta2 tetrahedra. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three equivalent Th4+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1742403
title: Materials Data on K2RbTaI6 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: 10.17188/1742404
title: Materials Data on K3Ta2Cu3S8 by Materials Project

description: K3Cu3Ta2S8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.67 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.33–3.53 Å. Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share edges with three CuS4 tetrahedra. There are a spread of Ta–S bond distances ranging from 2.28–2.32 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with two equivalent TaS4 tetrahedra. All Cu–S bond lengths are 2.36 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with two equivalent TaS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.38 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two K1+, one Ta5+, and two Cu1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, one Ta5+, and two Cu1+ atoms. In the third S2- site, S2- is bonded to four K1+, one Ta5+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SK4TaCu octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Ta5+, and one Cu1+ atom.
DOI: 10.17188/1742405
title: Materials Data on Cu3(BrN)4 by Materials Project

description: (Cu)2CuN4(Br)4 crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of four cuprum molecules, eight hydrobromic acid molecules, and two nsc1302 molecules.
DOI: 10.17188/1742406
title: Materials Data on Ba2ErTaO6 by Materials Project

description: Ba2ErTaO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent ErO6 octahedra, and faces with four equivalent TaO6 octahedra. All Ba–O bond lengths are 3.01 Å. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–O bond lengths are 2.24 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent ErO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.01 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Er3+, and one Ta5+ atom.
DOI: 10.17188/1742407
title: Materials Data on Li3V3P8O29 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: 10.17188/1742408
title: Materials Data on SrLiVPO6 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: 10.17188/1742409
title: Materials Data on PrBiRu2O7 by Materials Project

description: PrRu2BiO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Pr3+ is bonded to eight O2- atoms to form distorted PrO8 hexagonal bipyramids that share edges with two equivalent PrO8 hexagonal bipyramids, edges with four equivalent BiO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.27–2.60 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent BiO8 hexagonal bipyramids, and edges with four equivalent PrO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–48°. There are two shorter (2.01 Å) and four longer (2.02 Å) Ru–O bond lengths. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent PrO8 hexagonal bipyramids, and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.00 Å) and two longer (2.02 Å) Ru–O bond lengths. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with two equivalent BiO8 hexagonal bipyramids, edges with four equivalent PrO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are two shorter (2.25 Å) and six longer (2.57 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Bi3+ atoms to form OPr2Bi2 tetrahedra that share corners with six OPr2Bi2 tetrahedra and an edgeedge with one OPr2Ru2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+, two Ru4+, and one Bi3+ atom. In the third O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Ru4+ atoms to form a mixture of distorted edge and corner-sharing OPr2Ru2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ru4+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1742410
title: Materials Data on Na2ScAuF6 by Materials Project

description: (Na)2ScAuF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one ScAuF6 framework. In the ScAuF6 framework, Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent AuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.02 Å. Au1+ is bonded to six equivalent F1- atoms to form AuF6 octahedra that share corners with six equivalent ScF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Au–F bond lengths are 2.43 Å. F1- is bonded in a distorted linear geometry to one Sc3+ and one Au1+ atom.
DOI: 10.17188/1742411
title: Materials Data on Li3GeO4 by Materials Project

description: Li3GeO4 is Theoretical Carbon Structure-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent GeO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are three shorter (1.98 Å) and one longer (2.04 Å) Li–O bond lengths. Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with twelve LiO4 tetrahedra. There is one shorter (1.76 Å) and three longer (1.78 Å) Ge–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to three Li and one Ge atom to form a mixture of corner and edge-sharing OLi3Ge tetrahedra. In the second O site, O is bonded to three Li and one Ge atom to form corner-sharing OLi3Ge tetrahedra. In the third O site, O is bonded to three Li and one Ge atom to form a mixture of corner and edge-sharing OLi3Ge trigonal pyramids.
DOI: 10.17188/1742412
title: Materials Data on Cs2TlAuF6 by Materials Project

description: Cs2AuTlF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent AuF6 octahedra, and faces with four equivalent TlF6 octahedra. All Cs–F bond lengths are 3.32 Å. Au3+ is bonded to six equivalent F1- atoms to form AuF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–F bond lengths are 2.45 Å. Tl1+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent AuF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.25 Å. F1- is bonded to four equivalent Cs1+, one Au3+, and one Tl1+ atom to form a mixture of distorted edge, face, and corner-sharing FCs4TlAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1742413
title: Materials Data on LiMn(PO3)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: 10.17188/1742415
title: Materials Data on PrSmIn2 by Materials Project

description: SmPrIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Sm–In bond lengths are 3.41 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Pr–In bond lengths are 3.41 Å. In is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent Pr atoms.
DOI: 10.17188/1742416
title: Materials Data on Hf9Mo4S by Materials Project

description: Hf9Mo4S crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to four Mo and one S atom. There are a spread of Hf–Mo bond distances ranging from 2.87–3.09 Å. The Hf–S bond length is 2.66 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent Mo and one S atom. Both Hf–Mo bond lengths are 2.90 Å. The Hf–S bond length is 3.15 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to eight Hf and four Mo atoms. There are two shorter (2.71 Å) and two longer (2.89 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded to six equivalent Hf and six equivalent Mo atoms to form face-sharing MoHf6Mo6 cuboctahedra. S is bonded in a 6-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1742417
title: Materials Data on GeWO4 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: 10.17188/1742419
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.73 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1742420
title: Materials Data on Na5LiMn2P2(CO7)2 by Materials Project

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