cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1185079
title: Materials Data on Ca5As3 by Materials Project

description: Ca5As3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six equivalent As atoms to form a mixture of distorted edge, face, and corner-sharing CaAs6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Ca–As bond lengths are 3.14 Å. In the second Ca site, Ca is bonded in a 3-coordinate geometry to five equivalent As atoms. There are a spread of Ca–As bond distances ranging from 2.92–3.59 Å. As is bonded in a 9-coordinate geometry to nine Ca atoms.
DOI: 10.17188/1185080
title: Materials Data on GaAs by Materials Project

description: GaAs is High Pressure Cadmuum Telluride structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ga3+ is bonded in a linear geometry to two equivalent As3- atoms. Both Ga–As bond lengths are 2.73 Å. As3- is bonded to two equivalent Ga3+ and four equivalent As3- atoms to form a mixture of edge and corner-sharing AsGa2As4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.71 Å) and two longer (2.72 Å) As–As bond lengths.
DOI: 10.17188/1185081
title: Materials Data on MnAsRu by Materials Project

description: MnRuAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mn is bonded in a 11-coordinate geometry to six equivalent Ru and five As atoms. There are two shorter (2.86 Å) and four longer (2.94 Å) Mn–Ru bond lengths. There are one shorter (2.65 Å) and four longer (2.69 Å) Mn–As bond lengths. Ru is bonded in a 10-coordinate geometry to six equivalent Mn and four As atoms. All Ru–As bond lengths are 2.47 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to six equivalent Mn and three equivalent Ru atoms. In the second As site, As is bonded in a 9-coordinate geometry to three equivalent Mn and six equivalent Ru atoms.
DOI: 10.17188/1185082
title: Materials Data on FeP by Materials Project

description: FeP is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent P3- atoms to form a mixture of distorted edge, face, and corner-sharing FeP6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Fe–P bond distances ranging from 2.22–2.33 Å. P3- is bonded in a 6-coordinate geometry to six equivalent Fe3+ atoms.
DOI: 10.17188/1185083
title: Materials Data on TeAs by Materials Project

description: AsTe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. As2+ is bonded to six equivalent Te2- atoms to form a mixture of corner and edge-sharing AsTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All As–Te bond lengths are 2.97 Å. Te2- is bonded to six equivalent As2+ atoms to form a mixture of corner and edge-sharing TeAs6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1185084
title: Materials Data on TiAs by Materials Project

description: TiAs is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti3+ is bonded to six equivalent As3- atoms to form a mixture of face, edge, and corner-sharing TiAs6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ti–As bond lengths are 2.61 Å. As3- is bonded to six equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing AsTi6 pentagonal pyramids.
DOI: 10.17188/1185085
title: Materials Data on ZrAs by Materials Project

description: ZrAs is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr3+ is bonded to six equivalent As3- atoms to form a mixture of edge and corner-sharing ZrAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–As bond lengths are 2.74 Å. As3- is bonded to six equivalent Zr3+ atoms to form a mixture of edge and corner-sharing AsZr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1185086
title: Materials Data on Co2B4Mo by Materials Project

description: MoCo2B4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Mo2+ is bonded to twelve B+1.50- atoms to form a mixture of edge and face-sharing MoB12 cuboctahedra. There are eight shorter (2.35 Å) and four longer (2.43 Å) Mo–B bond lengths. Co2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Co–B bond distances ranging from 2.03–2.20 Å. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Mo2+, two equivalent Co2+, and three B+1.50- atoms. There is two shorter (1.79 Å) and one longer (1.87 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Mo2+, five equivalent Co2+, and two equivalent B+1.50- atoms.
DOI: 10.17188/1185087
title: Materials Data on UCo3B2 by Materials Project

description: UCo3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. U3+ is bonded in a distorted hexagonal planar geometry to six equivalent B3- atoms. All U–B bond lengths are 2.87 Å. Co1+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Co–B bond lengths are 2.08 Å. B3- is bonded in a 6-coordinate geometry to three equivalent U3+ and six equivalent Co1+ atoms.
DOI: 10.17188/1185088
title: Materials Data on VCoB3 by Materials Project

description: VCoB3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. V2+ is bonded to twelve B1- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.29–2.37 Å. Co1+ is bonded in a 7-coordinate geometry to seven B1- atoms. There are three shorter (2.05 Å) and four longer (2.16 Å) Co–B bond lengths. There are three inequivalent B1- sites. In the first B1- site, B1- is bonded in a 9-coordinate geometry to four equivalent V2+, two equivalent Co1+, and three B1- atoms. There is one shorter (1.74 Å) and two longer (1.77 Å) B–B bond length. In the second B1- site, B1- is bonded in a 9-coordinate geometry to six equivalent V2+ and three B1- atoms. Both B–B bond lengths are 1.73 Å. In the third B1- site, B1- is bonded in a 9-coordinate geometry to two equivalent V2+, five equivalent Co1+, and two equivalent B1- atoms.
DOI: 10.17188/1185089
title: Materials Data on YbCo3B2 by Materials Project

description: YbCo3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Yb2+ is bonded to two equivalent Yb2+ and six equivalent B3- atoms to form a mixture of edge and corner-sharing YbYb2B6 hexagonal bipyramids. Both Yb–Yb bond lengths are 2.76 Å. All Yb–B bond lengths are 2.98 Å. Co+1.33+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Co–B bond lengths are 2.03 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Yb2+ and six equivalent Co+1.33+ atoms.
DOI: 10.17188/1185090
title: Materials Data on ZrCo3B2 by Materials Project

description: ZrCo3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr2+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Zr–B bond lengths are 2.81 Å. Co+1.33+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Co–B bond lengths are 2.07 Å. B3- is bonded in a 9-coordinate geometry to three equivalent Zr2+ and six equivalent Co+1.33+ atoms.
DOI: 10.17188/1185091
title: Materials Data on DyBPd3 by Materials Project

description: DyPd3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded to twelve equivalent Pd atoms to form DyPd12 cuboctahedra that share corners with twelve equivalent DyPd12 cuboctahedra, faces with six equivalent DyPd12 cuboctahedra, and faces with eight equivalent BPd6 octahedra. All Dy–Pd bond lengths are 3.05 Å. Pd is bonded to four equivalent Dy and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing PdDy4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Pd–B bond lengths are 2.16 Å. B is bonded to six equivalent Pd atoms to form BPd6 octahedra that share corners with six equivalent BPd6 octahedra and faces with eight equivalent DyPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1185092
title: Materials Data on ErBPd3 by Materials Project

description: ErPd3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to twelve equivalent Pd atoms to form ErPd12 cuboctahedra that share corners with twelve equivalent ErPd12 cuboctahedra, faces with six equivalent ErPd12 cuboctahedra, and faces with eight equivalent BPd6 octahedra. All Er–Pd bond lengths are 3.04 Å. Pd is bonded to four equivalent Er and two equivalent B atoms to form a mixture of distorted edge, corner, and face-sharing PdEr4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Pd–B bond lengths are 2.15 Å. B is bonded to six equivalent Pd atoms to form BPd6 octahedra that share corners with six equivalent BPd6 octahedra and faces with eight equivalent ErPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1185093
title: Materials Data on Ba2NdNb(CuO4)2 by Materials Project

description: Ba2NdNb(CuO4)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.86–3.12 Å. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Nd–O bond lengths are 2.51 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two equivalent CuO5 square pyramids, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.00 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.01 Å) and one longer (2.40 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to four equivalent Ba2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Nb5+, and one Cu2+ atom.
DOI: 10.17188/1185094
title: Materials Data on CdSnSb2 by Materials Project

description: CdSnSb2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent Sb3- atoms to form CdSb4 tetrahedra that share corners with four equivalent CdSb4 tetrahedra and corners with eight equivalent SnSb4 tetrahedra. All Cd–Sb bond lengths are 2.86 Å. Sn4+ is bonded to four equivalent Sb3- atoms to form SnSb4 tetrahedra that share corners with four equivalent SnSb4 tetrahedra and corners with eight equivalent CdSb4 tetrahedra. All Sn–Sb bond lengths are 2.87 Å. Sb3- is bonded to two equivalent Cd2+ and two equivalent Sn4+ atoms to form corner-sharing SbCd2Sn2 tetrahedra.
DOI: 10.17188/1185095
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Si4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Si–O bond lengths are 1.98 Å. O2- is bonded to four equivalent Si4+ atoms to form a mixture of corner and edge-sharing OSi4 tetrahedra.
DOI: 10.17188/1185096
title: Materials Data on UFe3B2 by Materials Project

description: UFe3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to two equivalent U, twelve equivalent Fe, and six equivalent B atoms. Both U–U bond lengths are 2.83 Å. All U–Fe bond lengths are 2.93 Å. All U–B bond lengths are 2.96 Å. Fe is bonded in a square co-planar geometry to four equivalent U and four equivalent B atoms. All Fe–B bond lengths are 2.05 Å. B is bonded in a 6-coordinate geometry to three equivalent U and six equivalent Fe atoms.
DOI: 10.17188/1185097
title: Materials Data on Ce2MnN3 by Materials Project

description: Ce2MnN3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ce+3.50+ is bonded to seven N3- atoms to form a mixture of distorted corner, edge, and face-sharing CeN7 pentagonal bipyramids. There are a spread of Ce–N bond distances ranging from 2.37–2.58 Å. Mn2+ is bonded in a square co-planar geometry to four N3- atoms. There is two shorter (1.90 Å) and two longer (2.02 Å) Mn–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four equivalent Ce+3.50+ and two equivalent Mn2+ atoms to form NCe4Mn2 octahedra that share corners with fourteen NCe4Mn2 octahedra, edges with two equivalent NCe4Mn2 octahedra, and faces with four equivalent NCe5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second N3- site, N3- is bonded to five equivalent Ce+3.50+ and one Mn2+ atom to form distorted NCe5Mn octahedra that share corners with eleven NCe4Mn2 octahedra, edges with eight equivalent NCe5Mn octahedra, and faces with two equivalent NCe4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°.
DOI: 10.17188/1185098
title: Materials Data on Ce(P3Ru)4 by Materials Project

description: CeRu4P12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ce3+ is bonded to twelve equivalent P1- atoms to form CeP12 cuboctahedra that share faces with eight equivalent RuP6 octahedra. All Ce–P bond lengths are 3.11 Å. Ru+2.25+ is bonded to six equivalent P1- atoms to form RuP6 octahedra that share corners with six equivalent RuP6 octahedra and faces with two equivalent CeP12 cuboctahedra. The corner-sharing octahedral tilt angles are 62°. All Ru–P bond lengths are 2.36 Å. P1- is bonded in a 5-coordinate geometry to one Ce3+, two equivalent Ru+2.25+, and two equivalent P1- atoms. There are one shorter (2.32 Å) and one longer (2.33 Å) P–P bond lengths.
DOI: 10.17188/1185099
title: Materials Data on DySb by Materials Project

description: DySb is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy3+ is bonded to six equivalent Sb3- atoms to form a mixture of corner and edge-sharing DySb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–Sb bond lengths are 3.10 Å. Sb3- is bonded to six equivalent Dy3+ atoms to form a mixture of corner and edge-sharing SbDy6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1185100
title: Materials Data on BaAg(PO3)3 by Materials Project

description: AgBaP3O9 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.11 Å. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.39–2.78 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ag1+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Ag1+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Ag1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Ag1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Ag1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ag1+, and one P5+ atom.
DOI: 10.17188/1185101
title: Materials Data on GeSe2 by Materials Project

description: GeSe2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ge4+ is bonded to four equivalent Se2- atoms to form corner-sharing GeSe4 tetrahedra. All Ge–Se bond lengths are 2.40 Å. Se2- is bonded in a water-like geometry to two equivalent Ge4+ atoms.
DOI: 10.17188/1185102
title: Materials Data on Hf3(NiGe)4 by Materials Project

description: Hf3Ni4Ge4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to six equivalent Ni and six Ge atoms. All Hf–Ni bond lengths are 2.84 Å. There are two shorter (2.84 Å) and four longer (2.87 Å) Hf–Ge bond lengths. In the second Hf site, Hf is bonded to eight equivalent Ni and six Ge atoms to form face-sharing HfNi8Ge6 octahedra. All Hf–Ni bond lengths are 3.28 Å. There are two shorter (2.75 Å) and four longer (2.77 Å) Hf–Ge bond lengths. Ni is bonded in a 12-coordinate geometry to five Hf, three equivalent Ni, and four Ge atoms. There are one shorter (2.61 Å) and two longer (2.79 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.38–2.41 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three Hf and six equivalent Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Hf, two equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.61 Å.
DOI: 10.17188/1185103
title: Materials Data on TbTiGe by Materials Project

description: TbTiGe crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are four shorter (2.99 Å) and one longer (3.17 Å) Tb–Ge bond lengths. Ti is bonded in a distorted square co-planar geometry to four equivalent Ge atoms. All Ti–Ge bond lengths are 2.78 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Tb and four equivalent Ti atoms.
DOI: 10.17188/1185104
title: Materials Data on TbAgGe by Materials Project

description: TbAgGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to five Ag and six equivalent Ge atoms. There are one shorter (2.93 Å) and four longer (3.07 Å) Tb–Ag bond lengths. There are two shorter (3.23 Å) and four longer (3.31 Å) Tb–Ge bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Ge atoms. All Ag–Ge bond lengths are 2.74 Å. In the second Ag site, Ag is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent Ge atoms. All Ag–Ge bond lengths are 2.86 Å. Ge is bonded in a distorted q6 geometry to six equivalent Tb and four Ag atoms.
DOI: 10.17188/1185105
title: Materials Data on NiHg by Materials Project

description: HgNi is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ni is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Ni–Hg bond lengths are 2.73 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Ni atoms.
DOI: 10.17188/1185106
title: Materials Data on PrGeBO5 by Materials Project

description: PrBGeO5 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.73 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.52 Å) B–O bond length. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.73–1.80 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Pr3+, one B3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Pr3+, one B3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Ge4+ atom.
DOI: 10.17188/1185107
title: Materials Data on YSF by Materials Project

description: YSF is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Y3+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent F1- atoms. There are four shorter (2.82 Å) and one longer (2.85 Å) Y–S bond lengths. All Y–F bond lengths are 2.47 Å. S2- is bonded in a 5-coordinate geometry to five equivalent Y3+ atoms. F1- is bonded to four equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing FY4 tetrahedra.
DOI: 10.17188/1185108
title: Materials Data on CeScSi by Materials Project

description: CeScSi crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded in a 5-coordinate geometry to five equivalent Si atoms. There are four shorter (3.13 Å) and one longer (3.15 Å) Ce–Si bond lengths. Sc is bonded in a distorted square co-planar geometry to four equivalent Si atoms. All Sc–Si bond lengths are 2.88 Å. Si is bonded in a 9-coordinate geometry to five equivalent Ce and four equivalent Sc atoms.