cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1739140
title: Materials Data on Sr3Sm(CoO4)2 by Materials Project

description: Sr3Sm(CoO4)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.70 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.73 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.71 Å. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.70 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Co–O bond distances ranging from 1.92–2.24 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Co–O bond distances ranging from 1.88–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Co+3.50+ atom to form distorted OSr5Co octahedra that share corners with seventeen OSr3SmCo2 octahedra, edges with eight OSr4SmCo octahedra, and faces with four equivalent OSr3SmCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second O2- site, O2- is bonded to four Sr2+, one Sm3+, and one Co+3.50+ atom to form distorted OSr4SmCo octahedra that share corners with seventeen OSr3SmCo2 octahedra, edges with eight OSr5Co octahedra, and faces with four equivalent OSr3SmCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to three Sr2+, two equivalent Sm3+, and one Co+3.50+ atom to form distorted OSr3Sm2Co octahedra that share corners with seventeen OSr3SmCo2 octahedra, edges with eight OSr5Co octahedra, and faces with four equivalent OSr3SmCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fourth O2- site, O2- is bonded to three Sr2+, two equivalent Sm3+, and one Co+3.50+ atom to form distorted OSr3Sm2Co octahedra that share corners with seventeen OSr3SmCo2 octahedra, edges with eight OSr5Co octahedra, and faces with four equivalent OSr3SmCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fifth O2- site, O2- is bonded to three Sr2+, one Sm3+, and two Co+3.50+ atoms to form distorted OSr3SmCo2 octahedra that share corners with fourteen OSr5Co octahedra, edges with two equivalent OSr3SmCo2 octahedra, and faces with eight OSr5Co octahedra. The corner-sharing octahedra tilt angles range from 4–57°.
DOI: 10.17188/1739141
title: Materials Data on LiFe(GeO3)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: 10.17188/1739143
title: Materials Data on GdAlCu4 by Materials Project

description: AlCu4Gd crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to fifteen Cu and three equivalent Al atoms. There are three shorter (2.99 Å) and twelve longer (3.29 Å) Gd–Cu bond lengths. All Gd–Al bond lengths are 2.99 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Gd, six equivalent Cu, and three equivalent Al atoms to form CuGd3Al3Cu6 cuboctahedra that share corners with nine equivalent AlGd3Cu9 cuboctahedra, corners with twelve equivalent CuGd4Al2Cu6 cuboctahedra, edges with six equivalent CuGd3Al3Cu6 cuboctahedra, faces with three equivalent AlGd3Cu9 cuboctahedra, and faces with twenty CuGd3Al3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.52 Å. All Cu–Al bond lengths are 2.99 Å. In the second Cu site, Cu is bonded to four equivalent Gd, six Cu, and two equivalent Al atoms to form distorted CuGd4Al2Cu6 cuboctahedra that share corners with four equivalent AlGd3Cu9 cuboctahedra, corners with twenty CuGd3Al3Cu6 cuboctahedra, edges with ten equivalent CuGd4Al2Cu6 cuboctahedra, faces with six equivalent AlGd3Cu9 cuboctahedra, and faces with sixteen CuGd3Al3Cu6 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.61 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.52 Å. Al is bonded to three equivalent Gd and nine Cu atoms to form distorted AlGd3Cu9 cuboctahedra that share corners with twenty-one CuGd3Al3Cu6 cuboctahedra, edges with six equivalent AlGd3Cu9 cuboctahedra, faces with two equivalent AlGd3Cu9 cuboctahedra, and faces with twenty-one CuGd3Al3Cu6 cuboctahedra.
DOI: 10.17188/1739144
title: Materials Data on LiV2H4(OF5)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: 10.17188/1739145
title: Materials Data on NiBrO by Materials Project

description: NiOBr crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ni3+ is bonded in a square co-planar geometry to four equivalent O2- and two equivalent Br1- atoms. All Ni–O bond lengths are 1.94 Å. Both Ni–Br bond lengths are 3.33 Å. O2- is bonded in a square co-planar geometry to four equivalent Ni3+ atoms. Br1- is bonded to two equivalent Ni3+ and four equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing BrNi2Br4 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.72 Å) and two longer (2.76 Å) Br–Br bond lengths.
DOI: 10.17188/1739146
title: Materials Data on Mn3Fe2(SiO4)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: 10.17188/1739147
title: Materials Data on Li2FeF4 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: 10.17188/1739148
title: Materials Data on Hf5ScSi4 by Materials Project

description: ScHf5Si4 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. Sc is bonded in a square co-planar geometry to four equivalent Si atoms. All Sc–Si bond lengths are 2.78 Å. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Si atoms. There are a spread of Hf–Si bond distances ranging from 2.75–2.82 Å. In the second Hf site, Hf is bonded in a square co-planar geometry to four equivalent Si atoms. All Hf–Si bond lengths are 2.78 Å. Si is bonded in a 9-coordinate geometry to one Sc, seven Hf, and one Si atom. The Si–Si bond length is 2.46 Å.
DOI: 10.17188/1739150
title: Materials Data on LiCuAu2 by Materials Project

description: LiAu2Cu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiAu2Cu ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a linear geometry to two equivalent Au1- atoms. Both Li–Au bond lengths are 2.47 Å. Au1- is bonded in a linear geometry to one Li1+ and one Cu1+ atom. The Au–Cu bond length is 2.43 Å. Cu1+ is bonded in a linear geometry to two equivalent Au1- atoms.
DOI: 10.17188/1739152
title: Materials Data on CsNa2 by Materials Project

description: Na2Cs is Hexagonal Laves structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to four equivalent Cs and twelve Na atoms. There are a spread of Cs–Cs bond distances ranging from 4.73–4.79 Å. There are a spread of Cs–Na bond distances ranging from 4.55–4.58 Å. There are four inequivalent Na sites. In the first Na site, Na is bonded to six equivalent Cs and six Na atoms to form a mixture of corner, edge, and face-sharing NaCs6Na6 cuboctahedra. There are two shorter (3.88 Å) and four longer (3.89 Å) Na–Na bond lengths. In the second Na site, Na is bonded to six equivalent Cs and six Na atoms to form a mixture of corner, edge, and face-sharing NaCs6Na6 cuboctahedra. There are a spread of Na–Na bond distances ranging from 3.89–3.91 Å. In the third Na site, Na is bonded to six equivalent Cs and six Na atoms to form a mixture of corner, edge, and face-sharing NaCs6Na6 cuboctahedra. There are one shorter (3.88 Å) and one longer (3.90 Å) Na–Na bond lengths. In the fourth Na site, Na is bonded to six equivalent Cs and six Na atoms to form a mixture of corner, edge, and face-sharing NaCs6Na6 cuboctahedra.
DOI: 10.17188/1739153
title: Materials Data on Li2Mn3O6 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: 10.17188/1739154
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: 10.17188/1739155
title: Materials Data on BaS5O8 by Materials Project

description: BaS2O8(S)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of six hydrogen sulfide molecules and one BaS2O8 sheet oriented in the (0, 0, 1) direction. In the BaS2O8 sheet, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.96 Å. There are two inequivalent S+2.80+ sites. In the first S+2.80+ site, S+2.80+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the second S+2.80+ site, S+2.80+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.48 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+2.80+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+2.80+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+2.80+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+2.80+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+2.80+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+2.80+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ atom.
DOI: 10.17188/1739156
title: Materials Data on TmRe2SiC by Materials Project

description: TmRe2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 4-coordinate geometry to three equivalent Si and four equivalent C atoms. There are one shorter (3.03 Å) and two longer (3.11 Å) Tm–Si bond lengths. All Tm–C bond lengths are 2.71 Å. Re is bonded in a single-bond geometry to three equivalent Si and one C atom. There are one shorter (2.47 Å) and two longer (2.49 Å) Re–Si bond lengths. The Re–C bond length is 1.94 Å. Si is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Re atoms. C is bonded to four equivalent Tm and two equivalent Re atoms to form a mixture of edge and corner-sharing CTm4Re2 octahedra. The corner-sharing octahedral tilt angles are 20°.
DOI: 10.17188/1739157
title: Materials Data on BaNdFe2O5 by Materials Project

description: NdBaFe2O5 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight FeO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.83–3.20 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.50–2.52 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with five FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.06 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.23 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two Fe+2.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Fe+2.50+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two Fe+2.50+ atoms.
DOI: 10.17188/1739158
title: Materials Data on CsCoCuS2 by Materials Project

description: CsCoCuS2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Cs–S bond lengths are 3.59 Å. Co2+ is bonded to four equivalent S2- atoms to form CoS4 tetrahedra that share corners with four equivalent CoS4 tetrahedra and edges with four equivalent CuS4 tetrahedra. All Co–S bond lengths are 2.34 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with four equivalent CoS4 tetrahedra. All Cu–S bond lengths are 2.34 Å. S2- is bonded in a 8-coordinate geometry to four equivalent Cs1+, two equivalent Co2+, and two equivalent Cu1+ atoms.
DOI: 10.17188/1739159
title: Materials Data on MgZn5 by Materials Project

description: MgZn5 is beta-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Zn atoms to form MgZn12 cuboctahedra that share corners with six equivalent MgZn12 cuboctahedra, corners with twelve equivalent ZnMg3Zn9 cuboctahedra, edges with six equivalent MgZn12 cuboctahedra, edges with twelve equivalent ZnMg2Zn10 cuboctahedra, and faces with twenty ZnMg2Zn10 cuboctahedra. There are six shorter (2.72 Å) and six longer (2.96 Å) Mg–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form distorted ZnMg2Zn10 cuboctahedra that share corners with eighteen equivalent ZnMg2Zn10 cuboctahedra, edges with four equivalent MgZn12 cuboctahedra, edges with fourteen ZnMg2Zn10 cuboctahedra, faces with four equivalent MgZn12 cuboctahedra, and faces with sixteen ZnMg2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.70–2.99 Å. In the second Zn site, Zn is bonded to three equivalent Mg and nine Zn atoms to form distorted ZnMg3Zn9 cuboctahedra that share corners with six equivalent MgZn12 cuboctahedra, corners with twelve equivalent ZnMg3Zn9 cuboctahedra, edges with eighteen ZnMg2Zn10 cuboctahedra, faces with four equivalent MgZn12 cuboctahedra, and faces with sixteen ZnMg2Zn10 cuboctahedra. All Zn–Zn bond lengths are 2.72 Å.
DOI: 10.17188/1739160
title: Materials Data on TaGaRh2 by Materials Project

description: TaRh2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaRh2Ga ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent Rh atoms. Both Ta–Rh bond lengths are 2.18 Å. Rh is bonded in a linear geometry to one Ta and one Ga atom. The Rh–Ga bond length is 2.46 Å. Ga is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1739161
title: Materials Data on FeCoSb4 by Materials Project

description: FeCoSb4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Fe3+ is bonded to six Sb+1.25- atoms to form FeSb6 octahedra that share corners with eight equivalent CoSb6 octahedra and edges with two equivalent FeSb6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (2.55 Å) and four longer (2.57 Å) Fe–Sb bond lengths. Co2+ is bonded to six Sb+1.25- atoms to form CoSb6 octahedra that share corners with eight equivalent FeSb6 octahedra and edges with two equivalent CoSb6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Co–Sb bond lengths are 2.57 Å. There are two inequivalent Sb+1.25- sites. In the first Sb+1.25- site, Sb+1.25- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and one Co2+ atom. In the second Sb+1.25- site, Sb+1.25- is bonded in a 4-coordinate geometry to one Fe3+ and two equivalent Co2+ atoms.
DOI: 10.17188/1739162
title: Materials Data on Ce11In9Ni4 by Materials Project

description: Ce11Ni4In9 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Ni and six In atoms. Both Ce–Ni bond lengths are 2.90 Å. There are a spread of Ce–In bond distances ranging from 3.18–3.40 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (3.35 Å) and four longer (3.43 Å) Ce–In bond lengths. In the third Ce site, Ce is bonded in a 10-coordinate geometry to four equivalent Ni and six In atoms. All Ce–Ni bond lengths are 2.89 Å. There are two shorter (3.27 Å) and four longer (3.37 Å) Ce–In bond lengths. In the fourth Ce site, Ce is bonded in a 10-coordinate geometry to four equivalent Ni and six In atoms. All Ce–Ni bond lengths are 2.89 Å. There are two shorter (3.28 Å) and four longer (3.35 Å) Ce–In bond lengths. In the fifth Ce site, Ce is bonded in a 8-coordinate geometry to eight equivalent In atoms. All Ce–In bond lengths are 3.25 Å. Ni is bonded in a 9-coordinate geometry to six Ce and three In atoms. There are a spread of Ni–In bond distances ranging from 2.97–3.05 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Ce, one Ni, and one In atom. The In–In bond length is 2.99 Å. In the second In site, In is bonded in a 10-coordinate geometry to eight Ce, one Ni, and one In atom. The In–In bond length is 3.03 Å. In the third In site, In is bonded to eight Ce and four equivalent Ni atoms to form face-sharing InCe8Ni4 cuboctahedra.
DOI: 10.17188/1739163
title: Materials Data on CaV4(CoO4)3 by Materials Project

description: CaV4(CoO4)3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share faces with eight equivalent VO6 octahedra. All Ca–O bond lengths are 2.63 Å. V4+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. All V–O bond lengths are 1.98 Å. Co2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Co–O bond lengths are 1.97 Å. O2- is bonded in a 3-coordinate geometry to one Ca2+, two equivalent V4+, and one Co2+ atom.
DOI: 10.17188/1739164
title: Materials Data on Cd8Au5 by Materials Project

description: Au5Cd8 is gamma-brass structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Au and nine Cd atoms. All Au–Au bond lengths are 3.12 Å. There are a spread of Au–Cd bond distances ranging from 2.93–3.01 Å. In the second Au site, Au is bonded in a 4-coordinate geometry to three Au and ten Cd atoms. The Au–Au bond length is 2.88 Å. There are a spread of Au–Cd bond distances ranging from 2.88–3.24 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted hexagonal planar geometry to six Au and three equivalent Cd atoms. All Cd–Cd bond lengths are 3.02 Å. In the second Cd site, Cd is bonded in a 11-coordinate geometry to six Au and five Cd atoms. All Cd–Cd bond lengths are 3.02 Å.
DOI: 10.17188/1739165
title: Materials Data on MgSO9 by Materials Project

description: MgSO9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mg is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.63 Å. S is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.49–1.69 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Mg and one O atom. The O–O bond length is 1.48 Å. In the third O site, O is bonded in a distorted water-like geometry to one S and one O atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Mg and one O atom. The O–O bond length is 1.27 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one O atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Mg and one O atom. The O–O bond length is 1.44 Å. In the eighth O site, O is bonded in a distorted water-like geometry to one S and one O atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Mg and one O atom.
DOI: 10.17188/1739166
title: Materials Data on Li3MnF6 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: 10.17188/1739167
title: Materials Data on LiCeHg2 by Materials Project

description: LiCeHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Li–Hg bond lengths are 3.15 Å. Ce is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Ce–Hg bond lengths are 3.15 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ce atoms.