cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1719961
title: Materials Data on HoNiGe3 by Materials Project

description: HoNiGe3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ho is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Ho–Ni bond lengths are 3.16 Å. There are a spread of Ho–Ge bond distances ranging from 3.08–3.20 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Ho and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.29–2.35 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Ho, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.50 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Ho, two equivalent Ni, and five Ge atoms. There are one shorter (2.48 Å) and four longer (2.90 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Ho, two equivalent Ni, and five Ge atoms. The Ge–Ge bond length is 2.48 Å.
DOI: 10.17188/1719962
title: Materials Data on SrHg(IO2)4 by Materials Project

description: SrHg(O2I)4 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two SrHg(O2I)4 ribbons oriented in the (0, 1, 0) direction. Sr is bonded in a 7-coordinate geometry to six O and one I atom. There are a spread of Sr–O bond distances ranging from 2.30–3.27 Å. The Sr–I bond length is 3.37 Å. Hg is bonded in a single-bond geometry to one I atom. The Hg–I bond length is 3.17 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Sr and one I atom. The O–I bond length is 1.82 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Sr and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a distorted T-shaped geometry to one Sr and two equivalent I atoms. Both O–I bond lengths are 2.02 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Sr and one I atom. The O–I bond length is 1.95 Å. In the fifth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.80 Å. There are three inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one Sr atom. In the second I site, I is bonded in a distorted linear geometry to one Hg and one O atom. In the third I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms.
DOI: 10.17188/1719963
title: Materials Data on DyLuCu2 by Materials Project

description: LuDyCu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Lu–Cu bond lengths are 2.93 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Dy–Cu bond lengths are 2.93 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Dy atoms.
DOI: 10.17188/1719964
title: Materials Data on BaH2Se(S2O3)2 by Materials Project

description: BaH2(SO3)2Se(S)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of eight hydrogen sulfide molecules; four selenium molecules; and two BaH2(SO3)2 sheets oriented in the (0, 0, 1) direction. In each BaH2(SO3)2 sheet, Ba2+ is bonded in a 9-coordinate geometry to three H1+ and six O2- atoms. There are a spread of Ba–H bond distances ranging from 2.85–3.07 Å. There are a spread of Ba–O bond distances ranging from 2.71–2.80 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 120 degrees geometry to two equivalent Ba2+ atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ atom. S1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S1+ atom.
DOI: 10.17188/1719965
title: Materials Data on Y2IrRu by Materials Project

description: Y2RuIr is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Ir atoms. All Y–Ru bond lengths are 2.97 Å. All Y–Ir bond lengths are 2.97 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Y atoms. Ir is bonded in a body-centered cubic geometry to eight equivalent Y atoms.
DOI: 10.17188/1719966
title: Materials Data on Li2CrO4 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: 10.17188/1719967
title: Materials Data on MgBi by Materials Project

description: MgBi is Tungsten Carbide-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent Bi atoms to form a mixture of distorted corner and edge-sharing MgBi6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–Bi bond lengths are 3.10 Å. Bi is bonded to six equivalent Mg atoms to form a mixture of distorted corner and edge-sharing BiMg6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1719968
title: Materials Data on InAgAu2 by Materials Project

description: Au2AgIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Au2AgIn ribbons oriented in the (1, 0, 0) direction. Au1- is bonded in a linear geometry to one Ag1+ and one In1+ atom. The Au–Ag bond length is 2.65 Å. The Au–In bond length is 2.66 Å. Ag1+ is bonded in a linear geometry to two equivalent Au1- atoms. In1+ is bonded in a linear geometry to two equivalent Au1- atoms.
DOI: 10.17188/1719970
title: Materials Data on Tb2ZnSb3 by Materials Project

description: (TbSb)2ZnSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, two TbSb clusters, and one zinc molecule. In each TbSb cluster, Tb3+ is bonded in a single-bond geometry to one Sb+2.67- atom. The Tb–Sb bond length is 2.64 Å. Sb+2.67- is bonded in a single-bond geometry to one Tb3+ atom.
DOI: 10.17188/1719971
title: Materials Data on LiFeSi3O8 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: 10.17188/1719972
title: Materials Data on SiPN3 by Materials Project

description: SiPN3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SiN4 tetrahedra and corners with five equivalent PN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.65–1.79 Å. P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with two equivalent PN4 tetrahedra and corners with five equivalent SiN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.55–1.70 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two equivalent Si4+ and one P5+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Si4+ and two equivalent P5+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom.
DOI: 10.17188/1719973
title: Materials Data on MgTl3 by Materials Project

description: MgTl3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Mg–Tl bond lengths are 3.34 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Tl atoms. All Tl–Tl bond lengths are 3.34 Å. In the second Tl site, Tl is bonded in a body-centered cubic geometry to eight equivalent Tl atoms.
DOI: 10.17188/1719974
title: Materials Data on AgB5H6N2Cl5 by Materials Project

description: Ag(NH3)2(BCl)5 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of forty chloroborane molecules and eight Ag(NH3)2 clusters. In each Ag(NH3)2 cluster, Ag2+ is bonded in a linear geometry to two N3- atoms. There are one shorter (2.17 Å) and one longer (2.18 Å) Ag–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ag2+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ag2+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1719975
title: Materials Data on Ho3Er3MnBi2 by Materials Project

description: Ho3Er3MnBi2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 4-coordinate geometry to two equivalent Mn and two equivalent Bi atoms. Both Er–Mn bond lengths are 2.86 Å. Both Er–Bi bond lengths are 3.25 Å. Ho is bonded in a 5-coordinate geometry to one Mn and four equivalent Bi atoms. The Ho–Mn bond length is 3.25 Å. All Ho–Bi bond lengths are 3.31 Å. Mn is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Ho atoms. Bi is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Ho atoms.
DOI: 10.17188/1719977
title: Materials Data on Li3Fe4O3F5 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: 10.17188/1719978
title: Materials Data on MnBeRu2 by Materials Project

description: BeMnRu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeMnRu2 ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to two equivalent Ru atoms. Both Be–Ru bond lengths are 2.21 Å. Mn is bonded in a linear geometry to two equivalent Ru atoms. Both Mn–Ru bond lengths are 2.20 Å. Ru is bonded in a linear geometry to one Be and one Mn atom.
DOI: 10.17188/1719981
title: Materials Data on Sr5Fe4CoO10 by Materials Project

description: Sr5Fe4CoO10 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.65 Å) and four longer (2.70 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.66 Å) and four longer (2.69 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.67 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.02 Å. In the second Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.02 Å. Co2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Co–O bond lengths are 2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Co2+ atoms to form a mixture of corner, edge, and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Fe2+ atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr4Co2 octahedra, edges with four OSr4Co2 octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–65°. In the third O2- site, O2- is bonded to four Sr2+ and two equivalent Fe2+ atoms to form a mixture of corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.
DOI: 10.17188/1719982
title: Materials Data on RbMg6BO8 by Materials Project

description: RbMg6BO8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded to six O2- atoms to form RbO6 octahedra that share corners with four equivalent RbO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.44 Å) and two longer (2.62 Å) Rb–O bond lengths. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with four equivalent RbO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.97 Å) and four longer (2.44 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.97 Å) and four longer (2.44 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with two equivalent RbO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–27°. There are a spread of Mg–O bond distances ranging from 1.91–2.51 Å. B3+ is bonded in a linear geometry to two equivalent O2- atoms. Both B–O bond lengths are 1.32 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, four equivalent Mg2+, and one B3+ atom. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with four equivalent ORb2Mg4 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to two equivalent Rb1+ and four Mg2+ atoms to form ORb2Mg4 octahedra that share corners with four equivalent ORb2Mg4 octahedra and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a distorted square co-planar geometry to four Mg2+ atoms.
DOI: 10.17188/1719983
title: Materials Data on Fe3P2(HO5)2 by Materials Project

description: Fe3P2(HO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Fe–O bond distances ranging from 2.09–2.21 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO6 octahedra, corners with four equivalent PO4 tetrahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe+2.67+ and one H1+ atom.
DOI: 10.17188/1719984
title: Materials Data on Eu2MgTl by Materials Project

description: MgEu2Tl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. All Mg–Eu bond lengths are 3.46 Å. Eu is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Tl atoms. All Eu–Tl bond lengths are 3.46 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1719985
title: Materials Data on CaYbAl4 by Materials Project

description: CaYbAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to four equivalent Yb and twelve equivalent Al atoms. All Ca–Yb bond lengths are 3.46 Å. All Ca–Al bond lengths are 3.32 Å. Yb is bonded in a 12-coordinate geometry to four equivalent Ca and twelve equivalent Al atoms. All Yb–Al bond lengths are 3.31 Å. Al is bonded to three equivalent Ca, three equivalent Yb, and six equivalent Al atoms to form a mixture of edge, face, and corner-sharing AlCa3Yb3Al6 cuboctahedra. There are three shorter (2.82 Å) and three longer (2.83 Å) Al–Al bond lengths.
DOI: 10.17188/1719986
title: Materials Data on Mg6FeC by Materials Project

description: Mg6FeC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to three Mg and two equivalent C atoms. There are one shorter (3.18 Å) and two longer (3.48 Å) Mg–Mg bond lengths. Both Mg–C bond lengths are 2.61 Å. In the second Mg site, Mg is bonded in a distorted q6 geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.17 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to three Mg, two equivalent Fe, and one C atom. The Mg–Mg bond length is 3.09 Å. Both Mg–Fe bond lengths are 2.71 Å. The Mg–C bond length is 2.49 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Fe atoms. Both Mg–Mg bond lengths are 3.17 Å. Both Mg–Fe bond lengths are 3.07 Å. Fe is bonded in a bent 120 degrees geometry to six Mg and two equivalent C atoms. Both Fe–C bond lengths are 1.79 Å. C is bonded in a distorted bent 120 degrees geometry to six Mg and two equivalent Fe atoms.
DOI: 10.17188/1719988
title: Materials Data on Ti6Co16Ge7 by Materials Project

description: Ti6Co16Ge7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to eight Co and four equivalent Ge atoms. There are four shorter (2.68 Å) and four longer (2.81 Å) Ti–Co bond lengths. All Ti–Ge bond lengths are 2.89 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 4-coordinate geometry to three equivalent Ti, six Co, and four Ge atoms. There are three shorter (2.53 Å) and three longer (2.71 Å) Co–Co bond lengths. There are one shorter (2.35 Å) and three longer (2.48 Å) Co–Ge bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ti, three equivalent Co, and three equivalent Ge atoms. All Co–Ge bond lengths are 2.31 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent Ti and eight Co atoms to form a mixture of distorted corner and face-sharing GeTi4Co8 cuboctahedra. In the second Ge site, Ge is bonded in a body-centered cubic geometry to eight equivalent Co atoms.
DOI: 10.17188/1719990
title: Materials Data on Sm3Pu by Materials Project

description: PuSm3 is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Pu is bonded to six equivalent Pu and six equivalent Sm atoms to form PuSm6Pu6 cuboctahedra that share corners with six equivalent PuSm6Pu6 cuboctahedra, corners with six equivalent SmSm12 cuboctahedra, edges with six equivalent PuSm6Pu6 cuboctahedra, edges with eighteen SmSm12 cuboctahedra, faces with six equivalent PuSm6Pu6 cuboctahedra, and faces with twelve equivalent SmSm9Pu3 cuboctahedra. There are four shorter (3.56 Å) and two longer (3.59 Å) Pu–Pu bond lengths. There are two shorter (3.52 Å) and four longer (3.53 Å) Pu–Sm bond lengths. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded to twelve Sm atoms to form SmSm12 cuboctahedra that share corners with six equivalent PuSm6Pu6 cuboctahedra, corners with six equivalent SmSm12 cuboctahedra, edges with six equivalent PuSm6Pu6 cuboctahedra, edges with eighteen SmSm12 cuboctahedra, and faces with eighteen SmSm12 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.56–3.71 Å. In the second Sm site, Sm is bonded to three equivalent Pu and nine Sm atoms to form SmSm9Pu3 cuboctahedra that share corners with eighteen equivalent SmSm9Pu3 cuboctahedra, edges with six equivalent PuSm6Pu6 cuboctahedra, edges with twelve SmSm12 cuboctahedra, faces with six equivalent PuSm6Pu6 cuboctahedra, and faces with fourteen SmSm12 cuboctahedra. There are four shorter (3.56 Å) and two longer (3.59 Å) Sm–Sm bond lengths.
DOI: 10.17188/1719992
title: Materials Data on CaFeSO by Materials Project

description: CaFeSO crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ca2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- and three equivalent O2- atoms. All Ca–S bond lengths are 3.03 Å. All Ca–O bond lengths are 2.31 Å. Fe2+ is bonded to three equivalent S2- and one O2- atom to form corner-sharing FeS3O tetrahedra. All Fe–S bond lengths are 2.39 Å. The Fe–O bond length is 1.93 Å. S2- is bonded in a 6-coordinate geometry to three equivalent Ca2+ and three equivalent Fe2+ atoms. O2- is bonded to three equivalent Ca2+ and one Fe2+ atom to form corner-sharing OCa3Fe tetrahedra.
DOI: 10.17188/1719993
title: Materials Data on LiMnPO4 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