cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1747281
title: Materials Data on Fe2PHO3F2 by Materials Project

description: Fe2(HPO3)F2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe2+ is bonded to three O2- and three equivalent F1- atoms to form FeO3F3 octahedra that share corners with five equivalent FeO3F3 octahedra, corners with three equivalent PHO3 tetrahedra, and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Fe–O bond distances ranging from 2.13–2.19 Å. There are a spread of Fe–F bond distances ranging from 2.09–2.19 Å. P5+ is bonded to one H1- and three O2- atoms to form distorted PHO3 tetrahedra that share corners with six equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. The P–H bond length is 1.40 Å. There is two shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. H1- is bonded in a single-bond geometry to one P5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe2+ and one P5+ atom. F1- is bonded in a distorted trigonal planar geometry to three equivalent Fe2+ atoms.
DOI: 10.17188/1747284
title: Materials Data on Na3ErV2O8 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: 10.17188/1747285
title: Materials Data on CaTi2MnO6 by Materials Project

description: CaTi2MnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the tetragonal P4_2mc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.74 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–40°. There are a spread of Ti–O bond distances ranging from 1.87–2.14 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.18 Å) and two longer (2.47 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.12 Å) and two longer (2.15 Å) Mn–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, two equivalent Ti4+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Ti4+, and two Mn2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded to one Ca2+, two equivalent Ti4+, and one Mn2+ atom to form distorted corner-sharing OCaTi2Mn tetrahedra.
DOI: 10.17188/1747286
title: Materials Data on NbFe4Si by Materials Project

description: NbFe4Si crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nb is bonded in a 1-coordinate geometry to three equivalent Nb, twelve Fe, and one Si atom. All Nb–Nb bond lengths are 3.03 Å. There are a spread of Nb–Fe bond distances ranging from 2.73–2.89 Å. The Nb–Si bond length is 2.72 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Nb and six equivalent Fe atoms to form FeNb6Fe6 cuboctahedra that share corners with twelve equivalent FeNb3Fe6Si3 cuboctahedra, edges with six equivalent FeNb6Fe6 cuboctahedra, and faces with twenty FeFe6Si6 cuboctahedra. All Fe–Fe bond lengths are 2.40 Å. In the second Fe site, Fe is bonded to six equivalent Fe and six equivalent Si atoms to form FeFe6Si6 cuboctahedra that share corners with twelve equivalent FeNb3Fe6Si3 cuboctahedra, edges with six equivalent FeFe6Si6 cuboctahedra, and faces with twenty FeNb6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.31 Å. All Fe–Si bond lengths are 2.80 Å. In the third Fe site, Fe is bonded to three equivalent Nb, six Fe, and three equivalent Si atoms to form FeNb3Fe6Si3 cuboctahedra that share corners with eighteen FeNb6Fe6 cuboctahedra, edges with six equivalent FeNb3Fe6Si3 cuboctahedra, and faces with eighteen FeNb6Fe6 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.44 Å) Fe–Fe bond lengths. There are one shorter (2.64 Å) and two longer (2.78 Å) Fe–Si bond lengths. Si is bonded in a 1-coordinate geometry to one Nb and twelve Fe atoms.
DOI: 10.17188/1747287
title: Materials Data on Al2Fe(PO9)2 by Materials Project

description: FeO6(AlPO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two chebi:30649 molecules and one AlPO6 sheet oriented in the (0, 0, 1) direction. In the AlPO6 sheet, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Al–O bond distances ranging from 1.83–1.93 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 29–50°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Al atoms. In the sixth O site, O is bonded in a single-bond geometry to one Al atom.
DOI: 10.17188/1747289
title: Materials Data on Eu2Br2F by Materials Project

description: Eu2Br2F is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Eu2Br2F cluster. Eu is bonded in a linear geometry to one Br and one F atom. The Eu–Br bond length is 2.70 Å. The Eu–F bond length is 2.32 Å. Br is bonded in a single-bond geometry to one Eu atom. F is bonded in a linear geometry to two equivalent Eu atoms.
DOI: 10.17188/1747290
title: Materials Data on Dy11Ge10 by Materials Project

description: Dy11Ge10 is delta Molybdenum Boride-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to eight Ge atoms. There are four shorter (3.23 Å) and four longer (3.27 Å) Dy–Ge bond lengths. In the second Dy site, Dy is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.80–3.47 Å. In the third Dy site, Dy is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.92–3.11 Å. In the fourth Dy site, Dy is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.89–3.36 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Dy and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Dy atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Dy and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.62 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to eight Dy atoms. In the fifth Ge site, Ge is bonded in a 6-coordinate geometry to eight Dy atoms.
DOI: 10.17188/1747291
title: Materials Data on Rb3Tb by Materials Project

description: Rb3Tb is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to eight Rb and four equivalent Tb atoms to form RbRb8Tb4 cuboctahedra that share corners with twelve equivalent RbRb8Tb4 cuboctahedra, edges with eight equivalent TbRb12 cuboctahedra, edges with sixteen RbRb8Tb4 cuboctahedra, faces with four equivalent TbRb12 cuboctahedra, and faces with fourteen RbRb8Tb4 cuboctahedra. There are four shorter (4.41 Å) and four longer (4.62 Å) Rb–Rb bond lengths. All Rb–Tb bond lengths are 4.62 Å. In the second Rb site, Rb is bonded to eight equivalent Rb and four equivalent Tb atoms to form distorted RbRb8Tb4 cuboctahedra that share corners with four equivalent RbRb8Tb4 cuboctahedra, corners with eight equivalent TbRb12 cuboctahedra, edges with twenty-four RbRb8Tb4 cuboctahedra, faces with six equivalent TbRb12 cuboctahedra, and faces with twelve RbRb8Tb4 cuboctahedra. All Rb–Tb bond lengths are 4.41 Å. Tb is bonded to twelve Rb atoms to form TbRb12 cuboctahedra that share corners with four equivalent TbRb12 cuboctahedra, corners with eight equivalent RbRb8Tb4 cuboctahedra, edges with eight equivalent TbRb12 cuboctahedra, edges with sixteen equivalent RbRb8Tb4 cuboctahedra, faces with four equivalent TbRb12 cuboctahedra, and faces with fourteen RbRb8Tb4 cuboctahedra.
DOI: 10.17188/1747292
title: Materials Data on K2RbGaCl6 by Materials Project

description: RbK2GaCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent GaCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.08 Å. K1+ is bonded to twelve equivalent Cl1- atoms to form distorted KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent RbCl6 octahedra, and faces with four equivalent GaCl6 octahedra. All K–Cl bond lengths are 3.88 Å. Ga3+ is bonded to six equivalent Cl1- atoms to form GaCl6 octahedra that share corners with six equivalent RbCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Cl bond lengths are 2.39 Å. Cl1- is bonded in a distorted linear geometry to one Rb1+, four equivalent K1+, and one Ga3+ atom.
DOI: 10.17188/1747293
title: Materials Data on Eu2MgGa3 by Materials Project

description: MgEu2Ga3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to six Eu and four Ga atoms. There are a spread of Mg–Eu bond distances ranging from 3.23–3.50 Å. There are a spread of Mg–Ga bond distances ranging from 2.76–2.89 Å. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 12-coordinate geometry to three equivalent Mg and nine Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.19–3.44 Å. In the second Eu site, Eu is bonded in a 12-coordinate geometry to three equivalent Mg and nine Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.20–3.52 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to one Mg, six Eu, and three Ga atoms. There are two shorter (2.72 Å) and one longer (2.88 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mg, six Eu, and two Ga atoms. The Ga–Ga bond length is 2.64 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Mg, six Eu, and three Ga atoms.
DOI: 10.17188/1747294
title: Materials Data on Na4Ni3P4O15 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: 10.17188/1747295
title: Materials Data on NiH14SO11 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: 10.17188/1747296
title: Materials Data on RbY(MoO4)2 by Materials Project

description: RbY(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.40 Å. Y3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.72 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Y3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Y3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Y3+, and one Mo6+ atom.
DOI: 10.17188/1747299
title: Materials Data on Tl4CO5 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: 10.17188/1747300
title: Materials Data on Ho6Mn4Al43 by Materials Project

description: Ho6Mn4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to one Ho, one Mn, and fifteen Al atoms. The Ho–Ho bond length is 3.41 Å. The Ho–Mn bond length is 3.49 Å. There are a spread of Ho–Al bond distances ranging from 3.04–3.42 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.65 Å) and six longer (2.80 Å) Mn–Al bond lengths. In the second Mn site, Mn is bonded in a 10-coordinate geometry to two equivalent Ho and ten Al atoms. There are a spread of Mn–Al bond distances ranging from 2.53–2.65 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Ho, two Mn, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.95 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one Mn, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.95 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.09 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one Mn, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.98 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Ho, one Mn, and seven Al atoms. There are one shorter (2.74 Å) and two longer (2.81 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Mn and ten Al atoms. Both Al–Al bond lengths are 2.75 Å. In the seventh Al site, Al is bonded to three equivalent Ho and nine Al atoms to form a mixture of face and corner-sharing AlHo3Al9 cuboctahedra.
DOI: 10.17188/1747301
title: Materials Data on Ga2Se2O7 by Materials Project

description: Ga2Se2O7 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. there are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one GaO4 tetrahedra and edges with two GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.94–2.12 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There is two shorter (1.84 Å) and two longer (1.90 Å) Ga–O bond length. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.90–2.18 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.79 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ga3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one Se4+ atom.
DOI: 10.17188/1747302
title: Materials Data on NbAgWO7 by Materials Project

description: NbWO6AgO crystallizes in the orthorhombic Imma space group. The structure is three-dimensional and consists of two AgO ribbons oriented in the (1, 0, 0) direction and one NbWO6 framework. In each AgO ribbon, Ag3+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 1.99 Å. O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ag3+ atoms. In the NbWO6 framework, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are four shorter (1.99 Å) and two longer (2.03 Å) Nb–O bond lengths. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There is two shorter (1.93 Å) and four longer (1.94 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one W6+ atom.
DOI: 10.17188/1747303
title: Materials Data on Li2V(CO3)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: 10.17188/1747304
title: Materials Data on YTh by Materials Project

description: ThY is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded to six equivalent Th and six equivalent Y atoms to form ThY6Th6 cuboctahedra that share corners with twelve ThY6Th6 cuboctahedra, edges with twelve ThY6Th6 cuboctahedra, edges with twelve equivalent YY6Th6 cuboctahedra, faces with six equivalent ThY6Th6 cuboctahedra, and faces with twelve equivalent YY6Th6 cuboctahedra. All Th–Th bond lengths are 3.56 Å. All Th–Y bond lengths are 3.57 Å. In the second Th site, Th is bonded to six equivalent Th and six Y atoms to form ThY6Th6 cuboctahedra that share corners with five equivalent YY10Th6 cuboctahedra, corners with twelve ThY6Th6 cuboctahedra, edges with ten YY6Th6 cuboctahedra, edges with twelve ThY6Th6 cuboctahedra, faces with six equivalent ThY6Th6 cuboctahedra, and faces with fifteen YY6Th6 cuboctahedra. All Th–Th bond lengths are 3.56 Å. All Th–Y bond lengths are 3.57 Å. In the third Th site, Th is bonded to six equivalent Th and six Y atoms to form ThY6Th6 cuboctahedra that share corners with five equivalent YY10Th6 cuboctahedra, corners with twelve ThY6Th6 cuboctahedra, edges with ten YY6Th6 cuboctahedra, edges with twelve ThY6Th6 cuboctahedra, faces with six equivalent ThY6Th6 cuboctahedra, and faces with fifteen YY6Th6 cuboctahedra. All Th–Th bond lengths are 3.56 Å. All Th–Y bond lengths are 3.57 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to six Th and six equivalent Y atoms to form YY6Th6 cuboctahedra that share corners with twelve YY6Th6 cuboctahedra, edges with twelve ThY6Th6 cuboctahedra, edges with twelve YY6Th6 cuboctahedra, faces with six equivalent YY6Th6 cuboctahedra, and faces with twelve ThY6Th6 cuboctahedra. All Y–Y bond lengths are 3.56 Å. In the second Y site, Y is bonded to six Th and ten equivalent Y atoms to form YY10Th6 cuboctahedra that share corners with ten ThY6Th6 cuboctahedra, corners with twelve YY6Th6 cuboctahedra, edges with eight ThY6Th6 cuboctahedra, edges with sixteen YY6Th6 cuboctahedra, faces with sixteen equivalent YY10Th6 cuboctahedra, and faces with eighteen ThY6Th6 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.56–7.12 Å.
DOI: 10.17188/1747305
title: Materials Data on Nd2Al2Fe15 by Materials Project

description: Nd2Fe15Al2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to eighteen Fe and one Al atom. There are a spread of Nd–Fe bond distances ranging from 3.06–3.36 Å. The Nd–Al bond length is 3.09 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Al atoms to form distorted FeNd2Al2Fe8 cuboctahedra that share corners with twenty-two FeNd2Al2Fe8 cuboctahedra, edges with ten FeNd3AlFe8 cuboctahedra, and faces with eighteen FeNd2Al2Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.45 Å. Both Fe–Al bond lengths are 2.60 Å. In the second Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Al atoms to form a mixture of distorted face, edge, and corner-sharing FeNd2Al2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.67 Å. Both Fe–Al bond lengths are 2.79 Å. In the third Fe site, Fe is bonded to three equivalent Nd, eight Fe, and one Al atom to form a mixture of distorted face, edge, and corner-sharing FeNd3AlFe8 cuboctahedra. Both Fe–Fe bond lengths are 2.51 Å. The Fe–Al bond length is 2.61 Å. Al is bonded in a 6-coordinate geometry to one Nd, twelve Fe, and one Al atom. The Al–Al bond length is 2.57 Å.