cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1754288
title: Materials Data on Sm4FeS7 by Materials Project

description: Sm4FeS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sm–S bond distances ranging from 2.70–3.11 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sm–S bond distances ranging from 2.70–3.13 Å. In the third Sm3+ site, Sm3+ is bonded to seven S2- atoms to form distorted SmS7 pentagonal bipyramids that share a cornercorner with one FeS6 octahedra, corners with two equivalent SmS7 pentagonal bipyramids, an edgeedge with one FeS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Sm–S bond distances ranging from 2.71–3.11 Å. In the fourth Sm3+ site, Sm3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sm–S bond distances ranging from 2.64–2.67 Å. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share a cornercorner with one SmS7 pentagonal bipyramid, an edgeedge with one SmS7 pentagonal bipyramid, faces with two equivalent FeS6 octahedra, and a faceface with one SmS7 pentagonal bipyramid. There are a spread of Fe–S bond distances ranging from 2.48–2.69 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Sm3+ and two equivalent Fe2+ atoms to form distorted SSm3Fe2 square pyramids that share corners with two equivalent SSm3Fe2 square pyramids, corners with three equivalent SSm4 tetrahedra, edges with four SSm3Fe2 square pyramids, and faces with two SSm3Fe2 square pyramids. In the second S2- site, S2- is bonded to three Sm3+ and two equivalent Fe2+ atoms to form distorted SSm3Fe2 square pyramids that share corners with two equivalent SSm3Fe2 square pyramids, corners with three equivalent SSm4 tetrahedra, edges with four SSm3Fe2 square pyramids, and faces with two SSm3Fe2 square pyramids. In the third S2- site, S2- is bonded to three Sm3+ and two equivalent Fe2+ atoms to form distorted SSm3Fe2 square pyramids that share corners with two equivalent SSm3Fe2 square pyramids, corners with three equivalent SSm4 tetrahedra, edges with four SSm3Fe2 square pyramids, and faces with two SSm3Fe2 square pyramids. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sm3+ atoms. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sm3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sm3+ atoms. In the seventh S2- site, S2- is bonded to four Sm3+ atoms to form corner-sharing SSm4 tetrahedra.
DOI: 10.17188/1754289
title: Materials Data on LaErIn2 by Materials Project

description: ErLaIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Er–In bond lengths are 3.34 Å. La is bonded in a body-centered cubic geometry to eight equivalent In atoms. All La–In bond lengths are 3.34 Å. In is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent La atoms.
DOI: 10.17188/1754290
title: Materials Data on Pb2O3 by Materials Project

description: Pb2O3 is Corundum-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Pb–O bond distances ranging from 2.23–2.25 Å. In the second Pb3+ site, Pb3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing PbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–81°. There are a spread of Pb–O bond distances ranging from 2.33–2.75 Å. In the third Pb3+ site, Pb3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing PbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–81°. There are a spread of Pb–O bond distances ranging from 2.34–2.71 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of distorted corner and edge-sharing OPb4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of distorted corner and edge-sharing OPb4 trigonal pyramids.
DOI: 10.17188/1754291
title: Materials Data on TbPO4 by Materials Project

description: TbPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.36–2.80 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tb3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Tb3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tb3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tb3+ and one P5+ atom.
DOI: 10.17188/1754292
title: Materials Data on TeC12(BrF5)2 by Materials Project

description: (CF)4C8Te(BrF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of sixteen fluoromethane molecules and two C8Te(BrF3)2 ribbons oriented in the (1, 0, 0) direction. In each C8Te(BrF3)2 ribbon, there are eight inequivalent C+1.17+ sites. In the first C+1.17+ site, C+1.17+ is bonded in a single-bond geometry to one F1- atom. The C–F bond length is 1.35 Å. In the second C+1.17+ site, C+1.17+ is bonded in a single-bond geometry to one F1- atom. The C–F bond length is 1.35 Å. In the third C+1.17+ site, C+1.17+ is bonded in a single-bond geometry to one Te2- atom. The C–Te bond length is 2.14 Å. In the fourth C+1.17+ site, C+1.17+ is bonded in a single-bond geometry to one F1- atom. The C–F bond length is 1.35 Å. In the fifth C+1.17+ site, C+1.17+ is bonded in a single-bond geometry to one Te2- atom. The C–Te bond length is 2.16 Å. In the sixth C+1.17+ site, C+1.17+ is bonded in a single-bond geometry to one F1- atom. The C–F bond length is 1.34 Å. In the seventh C+1.17+ site, C+1.17+ is bonded in a single-bond geometry to one F1- atom. The C–F bond length is 1.35 Å. In the eighth C+1.17+ site, C+1.17+ is bonded in a single-bond geometry to one F1- atom. The C–F bond length is 1.34 Å. Te2- is bonded in a 4-coordinate geometry to two C+1.17+ and four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.69–3.84 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Te2- and four F1- atoms. There are a spread of Br–F bond distances ranging from 3.21–3.56 Å. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Te2- and four F1- atoms. There are a spread of Br–F bond distances ranging from 3.22–3.55 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+1.17+ and one Br1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+1.17+ and two Br1- atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one C+1.17+ and one Br1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C+1.17+ and one Br1- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one C+1.17+ and one Br1- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C+1.17+ and two Br1- atoms.
DOI: 10.17188/1754293
title: Materials Data on CaTmIn2 by Materials Project

description: CaTmIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Ca–In bond lengths are 3.29 Å. Tm is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Tm–In bond lengths are 3.29 Å. In is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Tm atoms.
DOI: 10.17188/1754295
title: Materials Data on SrLaNiO4 by Materials Project

description: LaSrNiO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.76 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.75 Å. Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ni–O bond distances ranging from 1.94–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent La3+, and one Ni3+ atom to form distorted OSrLa4Ni octahedra that share corners with seventeen OSr2La2Ni2 octahedra, edges with eight OSrLa4Ni octahedra, and faces with four equivalent OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one La3+, and one Ni3+ atom to form distorted OSr4LaNi octahedra that share corners with seventeen OSr2La2Ni2 octahedra, edges with eight OSrLa4Ni octahedra, and faces with four equivalent OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Ni3+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2La2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 7–53°.
DOI: 10.17188/1754296
title: Materials Data on Y2CuAs3 by Materials Project

description: (YAs)2CuAs crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one arsenic molecule, one copper molecule, and two yttrium arsenide molecules.
DOI: 10.17188/1754298
title: Materials Data on CNO by Materials Project

description: CNO is Cyanogen Chloride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four cyanic acid molecules. C4+ is bonded in a linear geometry to one N2- and one O2- atom. The C–N bond length is 1.23 Å. The C–O bond length is 1.19 Å. N2- is bonded in a single-bond geometry to one C4+ atom. O2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1754299
title: Materials Data on HfMoC2 by Materials Project

description: HfMoC2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Hf4+ is bonded to six C4- atoms to form HfC6 octahedra that share corners with six equivalent HfC6 octahedra, edges with four equivalent HfC6 octahedra, and edges with eight equivalent MoC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.24 Å) and four longer (2.26 Å) Hf–C bond lengths. Mo4+ is bonded to six C4- atoms to form MoC6 octahedra that share corners with six equivalent MoC6 octahedra, edges with four equivalent MoC6 octahedra, and edges with eight equivalent HfC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.24 Å) and four longer (2.26 Å) Mo–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to two equivalent Hf4+ and four equivalent Mo4+ atoms to form a mixture of corner and edge-sharing CHf2Mo4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to four equivalent Hf4+ and two equivalent Mo4+ atoms to form CHf4Mo2 octahedra that share corners with six equivalent CHf4Mo2 octahedra and edges with twelve CHf2Mo4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1754300
title: Materials Data on LiAsSe2 by Materials Project

description: LiAsSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with six equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent AsSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.65 Å) and four longer (2.75 Å) Li–Se bond lengths. As3+ is bonded to six Se2- atoms to form AsSe6 octahedra that share corners with six equivalent AsSe6 octahedra, edges with four equivalent AsSe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.65 Å) and four longer (2.75 Å) As–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Li1+ and four equivalent As3+ atoms to form a mixture of corner and edge-sharing SeLi2As4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Li1+ and two equivalent As3+ atoms to form SeLi4As2 octahedra that share corners with six equivalent SeLi4As2 octahedra and edges with twelve SeLi2As4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1754301
title: Materials Data on MgMn2(BrO2)6 by Materials Project

description: Mg(O3Br2)2(MnO3)2(Br)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules, four manganese;trihydrate molecules, and two Mg(O3Br2)2 clusters. In each Mg(O3Br2)2 cluster, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.14 Å) and two longer (2.23 Å) Mg–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Mg2+ and one Br2+ atom. The O–Br bond length is 1.74 Å. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two equivalent Br2+ atoms. Both O–Br bond lengths are 2.03 Å. Br2+ is bonded in an L-shaped geometry to two O2- atoms.
DOI: 10.17188/1754303
title: Materials Data on CsOs2O9 by Materials Project

description: CsOs2O9 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Cs is bonded in a 11-coordinate geometry to fourteen O atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.67 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 5-coordinate geometry to five O atoms. There are four shorter (1.74 Å) and one longer (2.29 Å) Os–O bond lengths. In the second Os site, Os is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Os–O bond distances ranging from 1.74–2.20 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cs and one Os atom. In the second O site, O is bonded in a single-bond geometry to two equivalent Cs and one Os atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one Os atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent Cs and one Os atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Cs and two Os atoms. In the sixth O site, O is bonded in a single-bond geometry to two equivalent Cs and one Os atom. In the seventh O site, O is bonded in a single-bond geometry to two equivalent Cs and one Os atom. In the eighth O site, O is bonded in a single-bond geometry to one Cs and one Os atom. In the ninth O site, O is bonded in a single-bond geometry to one Cs and one Os atom.
DOI: 10.17188/1754304
title: Materials Data on K5U4VS4O33 by Materials Project

description: K5U4VS4O33 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.84–3.29 Å. In the second K site, K is bonded to twelve O atoms to form distorted KO12 cuboctahedra that share edges with four equivalent UO7 pentagonal bipyramids and edges with four equivalent SO4 tetrahedra. There are a spread of K–O bond distances ranging from 3.18–3.45 Å. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with three equivalent SO4 tetrahedra, and an edgeedge with one KO12 cuboctahedra. There are a spread of U–O bond distances ranging from 1.82–2.48 Å. V is bonded in a 5-coordinate geometry to five O atoms. There is one shorter (1.63 Å) and four longer (1.89 Å) V–O bond length. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids and an edgeedge with one KO12 cuboctahedra. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent K and one U atom. In the second O site, O is bonded in a 1-coordinate geometry to one K, one U, and one S atom. In the third O site, O is bonded in a single-bond geometry to two K atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, two equivalent U, and one V atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K, one U, and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one V atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one K and one U atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one K, one U, and one S atom.
DOI: 10.17188/1754305
title: Materials Data on Zn3As2 by Materials Project

description: Zn3As2 is Hausmannite-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Zn2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.49–2.78 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a distorted octahedral geometry to six equivalent Zn2+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to six equivalent Zn2+ atoms.
DOI: 10.17188/1754306
title: Materials Data on NaSrVF6 by Materials Project

description: NaSrVF6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.25–2.44 Å. Sr2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.40–2.77 Å. V3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of V–F bond distances ranging from 1.96–2.00 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Sr2+, and one V3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sr2+, and one V3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Sr2+, and one V3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+, one Sr2+, and one V3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+, one Sr2+, and one V3+ atom.
DOI: 10.17188/1754307
title: Materials Data on SrCa7Ti2Mn6O21 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: 10.17188/1754308
title: Materials Data on Mn2OF3 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: 10.17188/1754309
title: Materials Data on BPb2O3F by Materials Project

description: Pb2BO3F crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. Pb2+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.48 Å. There are one shorter (2.56 Å) and one longer (2.85 Å) Pb–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Pb2+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in an octahedral geometry to six equivalent Pb2+ atoms.
DOI: 10.17188/1754310
title: Materials Data on Fe2Cu3(SeO3)6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1754311
title: Materials Data on Rb2NdBr5 by Materials Project

description: Rb2NdBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.47–3.75 Å. Nd3+ is bonded to seven Br1- atoms to form distorted edge-sharing NdBr7 pentagonal bipyramids. There are a spread of Nd–Br bond distances ranging from 2.95–3.05 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Nd3+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Nd3+ atoms. In the third Br1- site, Br1- is bonded to four equivalent Rb1+ and one Nd3+ atom to form a mixture of distorted face, edge, and corner-sharing BrRb4Nd trigonal bipyramids. In the fourth Br1- site, Br1- is bonded to four equivalent Rb1+ and one Nd3+ atom to form a mixture of distorted face, edge, and corner-sharing BrRb4Nd trigonal bipyramids.
DOI: 10.17188/1754312
title: Materials Data on BeFe2W by Materials Project

description: BeWFe2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeWFe2 ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to two equivalent Fe atoms. Both Be–Fe bond lengths are 2.25 Å. W is bonded in a linear geometry to two equivalent Fe atoms. Both W–Fe bond lengths are 2.09 Å. Fe is bonded in a linear geometry to one Be and one W atom.