cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1263566
title: Materials Data on Hg2TeO5 by Materials Project

description: Hg2TeO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.86 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.19–2.83 Å. Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Te–O bond distances ranging from 1.92–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Hg2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hg2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Te6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one Te6+ atom.
DOI: 10.17188/1263576
title: Materials Data on YbBO3 by Materials Project

description: YbBO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent O2- atoms to form corner-sharing YbO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Yb–O bond lengths are 2.34 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.37 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb3+ and one B3+ atom.
DOI: 10.17188/1263577
title: Materials Data on DyCuSi by Materials Project

description: DyCuSi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy3+ is bonded to six equivalent Si4- atoms to form a mixture of face, edge, and corner-sharing DySi6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Dy–Si bond lengths are 3.04 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Cu–Si bond lengths are 2.39 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Dy3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1263578
title: Materials Data on K5SnSb3 by Materials Project

description: K5SnSb3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four Sb3- atoms to form KSb4 tetrahedra that share corners with three equivalent SnSb4 tetrahedra, corners with five KSb4 tetrahedra, an edgeedge with one KSb4 tetrahedra, and an edgeedge with one SnSb4 tetrahedra. There are two shorter (3.53 Å) and two longer (3.55 Å) K–Sb bond lengths. In the second K1+ site, K1+ is bonded to four Sb3- atoms to form KSb4 tetrahedra that share corners with three equivalent KSb4 tetrahedra, corners with five equivalent SnSb4 tetrahedra, and edges with two KSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.55–3.72 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.64–4.05 Å. In the fourth K1+ site, K1+ is bonded in a see-saw-like geometry to four Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.56–3.84 Å. In the fifth K1+ site, K1+ is bonded in a 3-coordinate geometry to three Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.56–3.74 Å. Sn4+ is bonded to four Sb3- atoms to form SnSb4 tetrahedra that share corners with eight KSb4 tetrahedra, an edgeedge with one KSb4 tetrahedra, and an edgeedge with one SnSb4 tetrahedra. There are a spread of Sn–Sb bond distances ranging from 2.87–2.96 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to seven K1+ and one Sn4+ atom. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to seven K1+ and one Sn4+ atom. In the third Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five K1+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1263579
title: Materials Data on Li2GeF6 by Materials Project

description: Li2GeF6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent GeF6 octahedra, corners with six equivalent LiF6 octahedra, and edges with two equivalent GeF6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Li–F bond distances ranging from 2.00–2.17 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent GeF6 octahedra, corners with six equivalent LiF6 octahedra, and an edgeedge with one GeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Li–F bond distances ranging from 2.03–2.19 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six F1- atoms to form GeF6 octahedra that share corners with six equivalent LiF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. All Ge–F bond lengths are 1.83 Å. In the second Ge4+ site, Ge4+ is bonded to six equivalent F1- atoms to form GeF6 octahedra that share corners with six equivalent LiF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Ge–F bond lengths are 1.83 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Ge4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Ge4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Ge4+ atom.
DOI: 10.17188/1263580
title: Materials Data on PrB2Rh3 by Materials Project

description: PrRh3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to two equivalent Pr, twelve equivalent Rh, and six equivalent B atoms. Both Pr–Pr bond lengths are 3.12 Å. All Pr–Rh bond lengths are 3.18 Å. All Pr–B bond lengths are 3.20 Å. Rh is bonded in a distorted square co-planar geometry to four equivalent Pr and four equivalent B atoms. All Rh–B bond lengths are 2.23 Å. B is bonded in a 6-coordinate geometry to three equivalent Pr and six equivalent Rh atoms.
DOI: 10.17188/1263581
title: Materials Data on ErCo2 by Materials Project

description: ErCo2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to twelve equivalent Co atoms. All Er–Co bond lengths are 2.95 Å. Co is bonded to six equivalent Er and six equivalent Co atoms to form a mixture of edge, face, and corner-sharing CoEr6Co6 cuboctahedra. All Co–Co bond lengths are 2.52 Å.
DOI: 10.17188/1263582
title: Materials Data on RbFeS2 by Materials Project

description: RbFeS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded to eight equivalent S2- atoms to form distorted RbS8 hexagonal bipyramids that share corners with four equivalent RbS8 hexagonal bipyramids, corners with six equivalent FeS4 tetrahedra, edges with six equivalent RbS8 hexagonal bipyramids, edges with five equivalent FeS4 tetrahedra, and faces with two equivalent RbS8 hexagonal bipyramids. There are a spread of Rb–S bond distances ranging from 3.49–3.57 Å. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with six equivalent RbS8 hexagonal bipyramids, edges with five equivalent RbS8 hexagonal bipyramids, and edges with two equivalent FeS4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.19 Å) Fe–S bond lengths. S2- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1263583
title: Materials Data on Y2Ti2O7 by Materials Project

description: Y2Ti2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with six equivalent YO8 hexagonal bipyramids and edges with six equivalent TiO6 octahedra. There are two shorter (2.21 Å) and six longer (2.50 Å) Y–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent YO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ti–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Y3+ atoms to form corner-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1263584
title: Materials Data on Y4Ga12Pd by Materials Project

description: Y4PdGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Y is bonded to twelve Ga atoms to form YGa12 cuboctahedra that share corners with twelve equivalent YGa12 cuboctahedra, edges with twelve equivalent GaY4Ga8 cuboctahedra, faces with six equivalent YGa12 cuboctahedra, faces with six equivalent GaY4Ga8 cuboctahedra, and faces with two equivalent PdGa6 octahedra. There are six shorter (3.06 Å) and six longer (3.09 Å) Y–Ga bond lengths. Pd is bonded to six equivalent Ga atoms to form PdGa6 octahedra that share corners with twenty-four equivalent GaY4Ga8 cuboctahedra and faces with eight equivalent YGa12 cuboctahedra. All Pd–Ga bond lengths are 2.57 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Y and eight Ga atoms to form distorted GaY4Ga8 cuboctahedra that share corners with four equivalent GaY4Ga8 cuboctahedra, corners with four equivalent PdGa6 octahedra, edges with eight equivalent YGa12 cuboctahedra, edges with eight equivalent GaY4Ga8 cuboctahedra, faces with four equivalent YGa12 cuboctahedra, and faces with six equivalent GaY4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (2.79 Å) and four longer (3.06 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Y, one Pd, and four equivalent Ga atoms.
DOI: 10.17188/1263585
title: Materials Data on YTaO4 by Materials Project

description: YTaO4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.59 Å. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.89–2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Ta5+ atom.
DOI: 10.17188/1263597
title: Materials Data on CaAg by Materials Project

description: AgCa crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven equivalent Ag atoms. There are a spread of Ca–Ag bond distances ranging from 3.20–3.22 Å. Ag is bonded in a 9-coordinate geometry to seven equivalent Ca and two equivalent Ag atoms. Both Ag–Ag bond lengths are 2.91 Å.
DOI: 10.17188/1263598
title: Materials Data on Ca4P2O by Materials Project

description: Ca4P2O is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to five equivalent P3- and one O2- atom. There are one shorter (2.87 Å) and four longer (3.24 Å) Ca–P bond lengths. The Ca–O bond length is 2.63 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted linear geometry to four equivalent P3- and two equivalent O2- atoms. All Ca–P bond lengths are 3.05 Å. Both Ca–O bond lengths are 2.26 Å. P3- is bonded in a 9-coordinate geometry to nine Ca2+ atoms. O2- is bonded to six Ca2+ atoms to form corner-sharing OCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1263599
title: Materials Data on U2PN2 by Materials Project

description: U2PN2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. U+4.50+ is bonded in a 4-coordinate geometry to three equivalent P3- and four equivalent N3- atoms. All U–P bond lengths are 2.86 Å. There are three shorter (2.27 Å) and one longer (2.28 Å) U–N bond lengths. P3- is bonded to six equivalent U+4.50+ atoms to form PU6 octahedra that share corners with twelve equivalent NU4 tetrahedra, edges with six equivalent PU6 octahedra, and edges with six equivalent NU4 tetrahedra. N3- is bonded to four equivalent U+4.50+ atoms to form NU4 tetrahedra that share corners with six equivalent PU6 octahedra, corners with six equivalent NU4 tetrahedra, edges with three equivalent PU6 octahedra, and edges with three equivalent NU4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–50°.
DOI: 10.17188/1263600
title: Materials Data on Sc6Si7Ni16 by Materials Project

description: Sc6Ni16Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc2+ is bonded in a distorted square co-planar geometry to four equivalent Si4- atoms. All Sc–Si bond lengths are 2.90 Å. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.51 Å) Ni–Si bond lengths. In the second Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ni–Si bond lengths are 2.33 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a body-centered cubic geometry to eight equivalent Ni1+ atoms. In the second Si4- site, Si4- is bonded to four equivalent Sc2+ and eight Ni1+ atoms to form a mixture of face and corner-sharing SiSc4Ni8 cuboctahedra.
DOI: 10.17188/1263601
title: Materials Data on NdNiC2 by Materials Project

description: NdNiC2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight equivalent C+2.50- atoms. There are four shorter (2.75 Å) and four longer (2.77 Å) Nd–C bond lengths. Ni2+ is bonded in a 4-coordinate geometry to four equivalent C+2.50- atoms. There is two shorter (1.96 Å) and two longer (2.02 Å) Ni–C bond length. C+2.50- is bonded in a 7-coordinate geometry to four equivalent Nd3+, two equivalent Ni2+, and one C+2.50- atom. The C–C bond length is 1.37 Å.
DOI: 10.17188/1263602
title: Materials Data on TbSnPd2 by Materials Project

description: Pd2TbSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to eight equivalent Pd and six equivalent Sn atoms. All Tb–Pd bond lengths are 2.95 Å. All Tb–Sn bond lengths are 3.41 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Tb and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.95 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Tb and eight equivalent Pd atoms.
DOI: 10.17188/1263603
title: Materials Data on Er(SiRh)2 by Materials Project

description: ErRh2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight equivalent Rh and eight equivalent Si atoms. All Er–Rh bond lengths are 3.21 Å. All Er–Si bond lengths are 3.11 Å. Rh is bonded to four equivalent Er and four equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing RhEr4Si4 tetrahedra. All Rh–Si bond lengths are 2.40 Å. Si is bonded in a 9-coordinate geometry to four equivalent Er, four equivalent Rh, and one Si atom. The Si–Si bond length is 2.41 Å.
DOI: 10.17188/1263604
title: Materials Data on YNbO4 by Materials Project

description: YNbO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.43 Å. Nb5+ is bonded to six O2- atoms to form distorted edge-sharing NbO6 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.88–2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Nb5+ atom.
DOI: 10.17188/1263605
title: Materials Data on Zn(SbO2)2 by Materials Project

description: Zn(SbO2)2 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form edge-sharing ZnO6 octahedra. There are four shorter (2.10 Å) and two longer (2.22 Å) Zn–O bond lengths. Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (1.97 Å) and two longer (2.03 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Zn2+ and one Sb3+ atom.
DOI: 10.17188/1263606
title: Materials Data on Ga2S3 by Materials Project

description: Ga2S3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.22–2.36 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.22–2.36 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two Ga3+ atoms.
DOI: 10.17188/1263609
title: Materials Data on Mg2SiO4 by Materials Project

description: Mg2SiO4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. 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 equivalent SiO4 tetrahedra and edges with six MgO6 octahedra. There are four shorter (2.07 Å) and two longer (2.14 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.12 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent SiO4 tetrahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are two shorter (2.04 Å) and four longer (2.15 Å) Mg–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with ten MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Si–O bond distances ranging from 1.65–1.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded to five Mg2+ atoms to form edge-sharing OMg5 square pyramids. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom.
DOI: 10.17188/1263610
title: Materials Data on Mg2SiO4 by Materials Project

description: Mg2SiO4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. 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 equivalent SiO4 tetrahedra and edges with four equivalent MgO6 octahedra. There are four shorter (2.13 Å) and two longer (2.19 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.87–2.19 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent SiO4 tetrahedra, and edges with five MgO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Mg–O bond distances ranging from 2.08–2.28 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with seven MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Si–O bond distances ranging from 1.65–1.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded to five Mg2+ atoms to form edge-sharing OMg5 square pyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom.
DOI: 10.17188/1263611
title: Materials Data on LaSF by Materials Project

description: LaSF is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent F1- atoms. There are one shorter (2.93 Å) and four longer (2.99 Å) La–S bond lengths. All La–F bond lengths are 2.60 Å. S2- is bonded in a 5-coordinate geometry to five equivalent La3+ and four equivalent F1- atoms. All S–F bond lengths are 3.19 Å. F1- is bonded to four equivalent La3+ and four equivalent S2- atoms to form a mixture of distorted face and edge-sharing FLa4S4 tetrahedra.
DOI: 10.17188/1263612
title: Materials Data on MnCo2Sb by Materials Project

description: Co2MnSb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to eight equivalent Co and six equivalent Sb atoms. All Mn–Co bond lengths are 2.61 Å. All Mn–Sb bond lengths are 3.01 Å. Co is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Sb atoms. All Co–Sb bond lengths are 2.61 Å. Sb is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight equivalent Co atoms.
DOI: 10.17188/1263613
title: Materials Data on Tb(FeSi)2 by Materials Project

description: TbFe2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Tb–Si bond lengths are 3.09 Å. Fe+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing FeSi4 tetrahedra. All Fe–Si bond lengths are 2.27 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Tb3+, four equivalent Fe+2.50+, and one Si4- atom. The Si–Si bond length is 2.58 Å.