cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1723607
title: Materials Data on RbTbS2O9 by Materials Project

description: RbTbS2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.28 Å. Tb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Tb–O bond distances ranging from 2.33–2.46 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one Tb atom. In the second O site, O is bonded in a 1-coordinate geometry to one Rb, one Tb, and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one Rb, one Tb, and one S atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Rb, one Tb, and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Rb and one S atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Rb, one Tb, and one S atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Rb, one Tb, and one S atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Rb, one Tb, and one S atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Rb, one Tb, and one S atom.
DOI: 10.17188/1723608
title: Materials Data on AlCoW by Materials Project

description: AlCoW crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded in a 12-coordinate geometry to three equivalent W, five Co, and seven Al atoms. There are one shorter (2.91 Å) and two longer (2.98 Å) W–W bond lengths. There are three shorter (2.68 Å) and two longer (2.90 Å) W–Co bond lengths. There are a spread of W–Al bond distances ranging from 2.82–2.90 Å. In the second W site, W is bonded in a 12-coordinate geometry to four W, seven Co, and five Al atoms. The W–W bond length is 2.72 Å. There are a spread of W–Co bond distances ranging from 2.73–2.91 Å. There are a spread of W–Al bond distances ranging from 2.74–2.88 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six W and six Al atoms to form distorted CoAl6W6 cuboctahedra that share corners with four equivalent AlAl2Co4W6 cuboctahedra, corners with six CoAl6W6 cuboctahedra, edges with six CoAl6W6 cuboctahedra, and faces with fourteen AlAl2Co4W6 cuboctahedra. There are a spread of Co–Al bond distances ranging from 2.38–2.43 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six W, four Co, and two equivalent Al atoms. There are a spread of Co–Co bond distances ranging from 2.31–2.59 Å. Both Co–Al bond lengths are 2.33 Å. In the third Co site, Co is bonded to six W, four equivalent Co, and two equivalent Al atoms to form distorted CoAl2Co4W6 cuboctahedra that share corners with six CoAl6W6 cuboctahedra, corners with twelve AlAl2Co4W6 cuboctahedra, edges with six CoAl6W6 cuboctahedra, and faces with ten AlAl2Co4W6 cuboctahedra. Both Co–Al bond lengths are 2.36 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six W, four Co, and two equivalent Al atoms to form distorted AlAl2Co4W6 cuboctahedra that share corners with four CoAl6W6 cuboctahedra, corners with four equivalent AlAl4Co2W6 cuboctahedra, edges with six equivalent AlAl2Co4W6 cuboctahedra, faces with six CoAl6W6 cuboctahedra, and faces with eight AlAl2Co4W6 cuboctahedra. Both Al–Al bond lengths are 2.54 Å. In the second Al site, Al is bonded to six W, two equivalent Co, and four Al atoms to form distorted AlAl4Co2W6 cuboctahedra that share corners with four equivalent CoAl2Co4W6 cuboctahedra, corners with eight AlAl2Co4W6 cuboctahedra, edges with two equivalent AlAl4Co2W6 cuboctahedra, faces with six CoAl6W6 cuboctahedra, and faces with ten AlAl2Co4W6 cuboctahedra. There are one shorter (2.38 Å) and one longer (2.51 Å) Al–Al bond lengths.
DOI: 10.17188/1723609
title: Materials Data on VO2 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: 10.17188/1723610
title: Materials Data on YbGa3Au by Materials Project

description: YbAuGa3 crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two YbAuGa3 sheets oriented in the (0, 0, 1) direction. Yb is bonded in a 8-coordinate geometry to four equivalent Au and four equivalent Ga atoms. All Yb–Au bond lengths are 3.16 Å. All Yb–Ga bond lengths are 3.17 Å. Au is bonded in a 9-coordinate geometry to four equivalent Yb and five Ga atoms. There are one shorter (2.53 Å) and four longer (2.70 Å) Au–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted water-like geometry to two equivalent Au atoms. In the second Ga site, Ga is bonded in a distorted single-bond geometry to four equivalent Yb and one Au atom.
DOI: 10.17188/1723611
title: Materials Data on Pr4Mg by Materials Project

description: MgPr4 is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight MgPr4 clusters. Mg is bonded in a tetrahedral geometry to four equivalent Pr atoms. All Mg–Pr bond lengths are 2.94 Å. Pr is bonded in a distorted single-bond geometry to one Mg atom.
DOI: 10.17188/1723612
title: Materials Data on SrV3O11 by Materials Project

description: SrV3O11 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one SrV3O11 sheet oriented in the (0, 0, 1) direction. Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.94 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.15 Å. In the second V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.59–1.97 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Sr and three V atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Sr and three V atoms. In the third O site, O is bonded in a single-bond geometry to one V atom. In the fourth O site, O is bonded in a single-bond geometry to one V atom. In the fifth O site, O is bonded in a single-bond geometry to one Sr atom. In the sixth O site, O is bonded in a single-bond geometry to one Sr atom. In the seventh O site, O is bonded in a T-shaped geometry to two equivalent Sr and one V atom.
DOI: 10.17188/1723613
title: Materials Data on Li(ReN2)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1723614
title: Materials Data on Li2Mo(PO4)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1723615
title: Materials Data on Sr2Gd2TlNi2O9 by Materials Project

description: Tl(Gd2Sr2)Ni2O9 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Fmm2 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 2.52–2.77 Å. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.24–2.76 Å. Ni+3.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ni–O bond distances ranging from 1.91–2.28 Å. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.12–3.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to five equivalent Gd3+ and one Ni+3.50+ atom. In the second O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing OSr2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Ni+3.50+, and one Tl1+ atom to form distorted OSr4TlNi octahedra that share corners with thirteen OSr4TlNi octahedra, edges with eight OSr2Tl4 octahedra, and faces with four equivalent OSr2Gd2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 13–54°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Ni+3.50+ atoms to form distorted OSr2Gd2Ni2 octahedra that share corners with eight OSr2Tl4 octahedra, edges with two equivalent OSr2Gd2Ni2 octahedra, and faces with six OSr4TlNi octahedra. The corner-sharing octahedra tilt angles range from 5–54°.
DOI: 10.17188/1723617
title: Materials Data on U2Nb3Si4 by Materials Project

description: U2Nb3Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. U+3.50+ is bonded to seven Si4- atoms to form distorted USi7 pentagonal bipyramids that share corners with four equivalent NbSi6 octahedra, corners with six equivalent USi7 pentagonal bipyramids, corners with five equivalent NbSi6 pentagonal pyramids, edges with three equivalent USi7 pentagonal bipyramids, edges with two equivalent NbSi6 pentagonal pyramids, faces with two equivalent NbSi6 octahedra, faces with two equivalent USi7 pentagonal bipyramids, and faces with four equivalent NbSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of U–Si bond distances ranging from 2.83–3.05 Å. There are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six Si4- atoms to form NbSi6 octahedra that share corners with four equivalent NbSi6 octahedra, corners with eight equivalent USi7 pentagonal bipyramids, corners with six equivalent NbSi6 pentagonal pyramids, faces with four equivalent USi7 pentagonal bipyramids, and faces with four equivalent NbSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Nb–Si bond distances ranging from 2.72–2.80 Å. In the second Nb3+ site, Nb3+ is bonded to six Si4- atoms to form distorted NbSi6 pentagonal pyramids that share corners with three equivalent NbSi6 octahedra, corners with five equivalent USi7 pentagonal bipyramids, corners with four equivalent NbSi6 pentagonal pyramids, edges with two equivalent USi7 pentagonal bipyramids, edges with four equivalent NbSi6 pentagonal pyramids, faces with two equivalent NbSi6 octahedra, and faces with four equivalent USi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Nb–Si bond distances ranging from 2.61–2.69 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent U+3.50+, five Nb3+, and one Si4- atom. The Si–Si bond length is 2.52 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent U+3.50+, four Nb3+, and one Si4- atom.
DOI: 10.17188/1723618
title: Materials Data on KFeCu(PO4)2 by Materials Project

description: KCuFe(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.20 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and corners with two equivalent CuO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.21 Å. Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Cu–O bond distances ranging from 1.94–2.23 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra, a cornercorner with one CuO5 trigonal bipyramid, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Fe3+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Cu2+, and one P5+ atom.
DOI: 10.17188/1723619
title: Materials Data on NbFeO4 by Materials Project

description: FeNbO4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with four equivalent FeO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Nb–O bond distances ranging from 1.91–2.22 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with four equivalent FeO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Nb5+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nb5+ and one Fe3+ atom.
DOI: 10.17188/1723620
title: Materials Data on Yb2Mg by Materials Project

description: MgYb2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one MgYb2 sheet oriented in the (0, 0, 1) direction. Mg is bonded in a distorted q6 geometry to two equivalent Mg and seven Yb atoms. Both Mg–Mg bond lengths are 3.22 Å. There are a spread of Mg–Yb bond distances ranging from 3.39–3.52 Å. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to four equivalent Mg atoms. In the second Yb site, Yb is bonded in a 12-coordinate geometry to three equivalent Mg atoms.
DOI: 10.17188/1723621
title: Materials Data on Y2SnAu2 by Materials Project

description: Y2Au2Sn crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to six equivalent Au and two equivalent Sn atoms. There are two shorter (3.04 Å) and four longer (3.06 Å) Y–Au bond lengths. Both Y–Sn bond lengths are 3.11 Å. Au is bonded in a 6-coordinate geometry to six equivalent Y atoms. Sn is bonded in a square co-planar geometry to four equivalent Y atoms.
DOI: 10.17188/1723622
title: Materials Data on Pr2(WO4)3 by Materials Project

description: Pr2(WO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.56 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.78–2.16 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.80 Å) and two longer (1.85 Å) W–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Pr3+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one W6+ atom.
DOI: 10.17188/1723623
title: Materials Data on VP2PbO8 by Materials Project

description: VPbP2O8 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of V–O bond distances ranging from 1.68–2.15 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.87 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+, one Pb2+, and one P5+ atom.
DOI: 10.17188/1723624
title: Materials Data on TmTa5Ag2O15 by Materials Project

description: TmTa5Ag2O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Tm3+ is bonded to twelve O2- atoms to form TmO12 cuboctahedra that share faces with two equivalent TmO12 cuboctahedra and faces with eight equivalent TaO6 octahedra. There are four shorter (2.55 Å) and eight longer (2.64 Å) Tm–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There is two shorter (1.96 Å) and four longer (2.00 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent TmO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–42°. There are a spread of Ta–O bond distances ranging from 1.92–2.04 Å. Ag1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Ag–O bond distances ranging from 2.69–3.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and two equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+, two equivalent Ta5+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ta5+ and two equivalent Ag1+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ and two equivalent Ag1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tm3+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1723625
title: Materials Data on Pr3TiSb5 by Materials Project

description: Pr3TiSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine Sb+2.60- atoms. There are a spread of Pr–Sb bond distances ranging from 3.19–3.45 Å. Ti4+ is bonded to six equivalent Sb+2.60- atoms to form face-sharing TiSb6 octahedra. All Ti–Sb bond lengths are 2.87 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded to five equivalent Pr3+ and two equivalent Ti4+ atoms to form a mixture of distorted corner, edge, and face-sharing SbPr5Ti2 pentagonal bipyramids. In the second Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six equivalent Pr3+ and two equivalent Sb+2.60- atoms. Both Sb–Sb bond lengths are 3.15 Å.
DOI: 10.17188/1723626
title: Materials Data on FeB2 by Materials Project

description: FeB2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe is bonded in a 10-coordinate geometry to ten equivalent B atoms. There are a spread of Fe–B bond distances ranging from 2.03–2.23 Å. B is bonded in a 9-coordinate geometry to five equivalent Fe and four equivalent B atoms. There are a spread of B–B bond distances ranging from 1.74–2.16 Å.