cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1676045
title: Materials Data on Li12CrCo3P4(CO7)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: 10.17188/1676046
title: Materials Data on TlBO3 by Materials Project

description: TlBO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tl3+ is bonded to twelve equivalent O2- atoms to form TlO12 cuboctahedra that share corners with twelve equivalent TlO12 cuboctahedra, faces with six equivalent TlO12 cuboctahedra, and faces with eight equivalent BO6 octahedra. All Tl–O bond lengths are 2.50 Å. B3+ is bonded to six equivalent O2- atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and faces with eight equivalent TlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.77 Å. O2- is bonded in a distorted linear geometry to four equivalent Tl3+ and two equivalent B3+ atoms.
DOI: 10.17188/1676047
title: Materials Data on Mn5Sb(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: 10.17188/1676048
title: Materials Data on CaMg14Co by Materials Project

description: CaMg14Co crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca is bonded to twelve Mg atoms to form CaMg12 cuboctahedra that share corners with six equivalent CaMg12 cuboctahedra, corners with twelve equivalent MgMg10Co2 cuboctahedra, edges with six equivalent MgCa2Mg10 cuboctahedra, faces with two equivalent CoMg12 cuboctahedra, and faces with twelve MgCa2Mg10 cuboctahedra. There are six shorter (3.20 Å) and six longer (3.29 Å) Ca–Mg bond lengths. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with four equivalent CoMg12 cuboctahedra, corners with fourteen MgCa2Mg10 cuboctahedra, edges with two equivalent CaMg12 cuboctahedra, edges with eight MgCa2Mg10 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, and faces with eight MgCa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.33 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Co atoms to form distorted MgMg10Co2 cuboctahedra that share corners with four equivalent CaMg12 cuboctahedra, corners with fourteen MgCa2Mg10 cuboctahedra, edges with two equivalent CoMg12 cuboctahedra, edges with eight MgMg10Co2 cuboctahedra, faces with two equivalent CoMg12 cuboctahedra, and faces with eight MgCa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–3.27 Å. Both Mg–Co bond lengths are 3.20 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to one Ca, ten Mg, and one Co atom. There are a spread of Mg–Mg bond distances ranging from 3.10–3.30 Å. The Mg–Co bond length is 2.93 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to one Ca, ten Mg, and one Co atom. Both Mg–Mg bond lengths are 3.22 Å. The Mg–Co bond length is 2.93 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with twelve MgCa2Mg10 cuboctahedra, faces with three equivalent CaMg12 cuboctahedra, faces with three equivalent CoMg12 cuboctahedra, and faces with eight MgCa2Mg10 cuboctahedra. Co is bonded to twelve Mg atoms to form CoMg12 cuboctahedra that share corners with six equivalent CoMg12 cuboctahedra, corners with twelve equivalent MgCa2Mg10 cuboctahedra, edges with six equivalent MgMg10Co2 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, and faces with twelve MgMg10Co2 cuboctahedra.
DOI: 10.17188/1676049
title: Materials Data on UI4O15 by Materials Project

description: UO15I4 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two UO15I4 sheets oriented in the (0, 0, 1) direction. U is bonded in a distorted pentagonal bipyramidal geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.83–2.41 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.85 Å) and one longer (2.45 Å) O–I bond lengths. In the third O site, O is bonded in a bent 150 degrees geometry to one U and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.86 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one U and one I atom. The O–I bond length is 1.88 Å. There are two inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a 5-coordinate geometry to four O atoms.
DOI: 10.17188/1676050
title: Materials Data on Tm7Ru2C11 by Materials Project

description: Tm7Ru2C11 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six C+2.55- atoms to form TmC6 octahedra that share corners with four CTm4RuC octahedra and edges with two equivalent TmC6 octahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of Tm–C bond distances ranging from 2.41–2.56 Å. In the second Tm3+ site, Tm3+ is bonded in a 9-coordinate geometry to nine C+2.55- atoms. There are a spread of Tm–C bond distances ranging from 2.44–2.70 Å. In the third Tm3+ site, Tm3+ is bonded in a 9-coordinate geometry to nine C+2.55- atoms. There are a spread of Tm–C bond distances ranging from 2.33–2.71 Å. In the fourth Tm3+ site, Tm3+ is bonded in a 5-coordinate geometry to five C+2.55- atoms. There are a spread of Tm–C bond distances ranging from 2.43–2.54 Å. There are two inequivalent Ru+3.50+ sites. In the first Ru+3.50+ site, Ru+3.50+ is bonded in a trigonal planar geometry to three C+2.55- atoms. There are one shorter (1.93 Å) and two longer (2.14 Å) Ru–C bond lengths. In the second Ru+3.50+ site, Ru+3.50+ is bonded in a distorted square co-planar geometry to four C+2.55- atoms. There are two shorter (1.99 Å) and two longer (2.65 Å) Ru–C bond lengths. There are seven inequivalent C+2.55- sites. In the first C+2.55- site, C+2.55- is bonded in a 7-coordinate geometry to six Tm3+ and one C+2.55- atom. The C–C bond length is 1.33 Å. In the second C+2.55- site, C+2.55- is bonded to four Tm3+ and two equivalent Ru+3.50+ atoms to form CTm4Ru2 octahedra that share corners with six CTm4RuC octahedra and edges with two equivalent CTm4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 52–74°. In the third C+2.55- site, C+2.55- is bonded to four Tm3+, one Ru+3.50+, and one C+2.55- atom to form CTm4RuC octahedra that share a cornercorner with one TmC6 octahedra, corners with seven CTm4Ru2 octahedra, and edges with three CTm4RuC octahedra. The corner-sharing octahedra tilt angles range from 0–74°. The C–C bond length is 1.30 Å. In the fourth C+2.55- site, C+2.55- is bonded in a 5-coordinate geometry to four Tm3+ and one C+2.55- atom. In the fifth C+2.55- site, C+2.55- is bonded to five Tm3+ and one C+2.55- atom to form a mixture of corner and edge-sharing CTm5C octahedra. The corner-sharing octahedra tilt angles range from 14–69°. The C–C bond length is 1.38 Å. In the sixth C+2.55- site, C+2.55- is bonded to four equivalent Tm3+, one Ru+3.50+, and one C+2.55- atom to form distorted CTm4RuC octahedra that share corners with two equivalent TmC6 octahedra, corners with six CTm4Ru2 octahedra, and edges with four CTm5C octahedra. The corner-sharing octahedra tilt angles range from 14–52°. In the seventh C+2.55- site, C+2.55- is bonded in a 3-coordinate geometry to six Tm3+, one Ru+3.50+, and one C+2.55- atom.
DOI: 10.17188/1676051
title: Materials Data on Ba2FeCoF9 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: 10.17188/1676052
title: Materials Data on EuN2 by Materials Project

description: EuN2 is beta Vanadium nitride-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Eu2+ is bonded to six equivalent N1- atoms to form a mixture of distorted corner and edge-sharing EuN6 pentagonal pyramids. All Eu–N bond lengths are 2.35 Å. N1- is bonded in a 3-coordinate geometry to three equivalent Eu2+ atoms.
DOI: 10.17188/1676053
title: Materials Data on Hg3As2(HO4)2 by Materials Project

description: Hg3As2(HO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one O2- atom. The Hg–O bond length is 2.19 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.08–2.85 Å. As4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg2+ and one As4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As4+ and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one As4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+, one As4+, and one H1+ atom.
DOI: 10.17188/1676054
title: Materials Data on Li6V3P8O29 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: 10.17188/1676055
title: Materials Data on LiCoNiO4 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: 10.17188/1676056
title: Materials Data on Na3Mn20O40 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: 10.17188/1676057
title: Materials Data on UCl2O13 by Materials Project

description: UO13Cl2 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four UO13Cl2 clusters. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two ClO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.85–2.50 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the seventh O site, O is bonded in a single-bond geometry to one U atom. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one U and one Cl atom. The O–Cl bond length is 1.50 Å. In the tenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the eleventh O site, O is bonded in a single-bond geometry to one U atom. In the twelfth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one U and one Cl atom. The O–Cl bond length is 1.50 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid.
DOI: 10.17188/1676059
title: Materials Data on NaSm9Si6(SO12)2 by Materials Project

description: NaSm9Si6(SO12)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.94 Å. There are five inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.74 Å. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.76 Å. In the third Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.81 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to two S2- and five O2- atoms. There are one shorter (2.94 Å) and one longer (2.97 Å) Sm–S bond lengths. There are a spread of Sm–O bond distances ranging from 2.33–2.53 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to two S2- and five O2- atoms. Both Sm–S bond lengths are 2.98 Å. There are a spread of Sm–O bond distances ranging from 2.31–2.50 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Sm3+ and six O2- atoms. There are three shorter (3.11 Å) and three longer (3.23 Å) S–O bond lengths. In the second S2- site, S2- is bonded in a distorted octahedral geometry to six Sm3+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Sm3+, one Si4+, and one S2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Sm3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sm3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+, one Si4+, and one S2- atom.
DOI: 10.17188/1676060
title: Materials Data on Sm4GaSbS9 by Materials Project

description: Sm4GaSbS9 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sm–S bond distances ranging from 2.75–3.07 Å. In the second Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sm–S bond distances ranging from 2.76–2.91 Å. In the third Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sm–S bond distances ranging from 2.76–2.89 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sm–S bond distances ranging from 2.76–2.86 Å. Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.30–2.33 Å. Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.85 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Sm3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sm3+ atoms. In the fourth S2- site, S2- is bonded to four Sm3+ atoms to form a mixture of distorted edge and corner-sharing SSm4 trigonal pyramids. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sm3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Sb3+ atom. In the seventh S2- site, S2- is bonded to four Sm3+ atoms to form a mixture of distorted edge and corner-sharing SSm4 trigonal pyramids. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Sm3+ and two equivalent Sb3+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to two Sm3+, one Ga3+, and one Sb3+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Ga3+ atom.
DOI: 10.17188/1676061
title: Materials Data on LiVFe(P2O7)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: 10.17188/1676062
title: Materials Data on Ba2NdTaO6 by Materials Project

description: NdBa2TaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.30 Å. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–19°. All Nd–O bond lengths are 2.36 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent NdO6 octahedra. The corner-sharing octahedra tilt angles range from 14–19°. All Ta–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Nd3+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Nd3+, and one Ta5+ atom.
DOI: 10.17188/1676063
title: Materials Data on Si7PbN10 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: 10.17188/1676064
title: Materials Data on CaTi2O6 by Materials Project

description: CaTi2O6 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with twelve equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Ca–O bond distances ranging from 2.36–2.41 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Ti–O bond distances ranging from 1.89–2.06 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Ti atoms. In the second O site, O is bonded in a trigonal planar geometry to one Ca and two equivalent Ti atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Ti atoms.
DOI: 10.17188/1676065
title: Materials Data on Al2Si2O7 by Materials Project

description: Al2Si2O7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Al2Si2O7 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 trigonal pyramids that share corners with two SiO4 tetrahedra and edges with two equivalent AlO4 trigonal pyramids. There is two shorter (1.72 Å) and two longer (1.92 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 trigonal pyramids that share corners with two SiO4 tetrahedra and edges with two equivalent AlO4 trigonal pyramids. There are a spread of Al–O bond distances ranging from 1.72–1.92 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 SiO4 tetrahedra and corners with two AlO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and corners with two AlO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two Al3+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to two Al3+ atoms.
DOI: 10.17188/1676066
title: Materials Data on Li2MnBr4 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