cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1309998
title: Materials Data on K2Mn3P4(HO3)4 by Materials Project

description: K2Mn3P4(HO3)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.89 Å) and six longer (2.90 Å) K–O bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent PHO3 tetrahedra and faces with two equivalent MnO6 octahedra. All Mn–O bond lengths are 2.24 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PHO3 tetrahedra and a faceface with one MnO6 octahedra. There are three shorter (2.14 Å) and three longer (2.31 Å) Mn–O bond lengths. There are two inequivalent P3+ sites. In the first P3+ site, P3+ is bonded to one H1+ and three equivalent O2- atoms to form distorted PHO3 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–57°. The P–H bond length is 1.42 Å. All P–O bond lengths are 1.55 Å. In the second P3+ site, P3+ is bonded to one H1+ and three equivalent O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. The P–H bond length is 1.41 Å. All P–O bond lengths are 1.54 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P3+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Mn2+, and one P3+ atom.
DOI: 10.17188/1309999
title: Materials Data on Li2Fe3SnO8 (SG:4) 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: 10.17188/1310000
title: Materials Data on Re by Materials Project

description: Re is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Re is bonded to twelve equivalent Re atoms to form a mixture of edge, face, and corner-sharing ReRe12 cuboctahedra. All Re–Re bond lengths are 2.78 Å.
DOI: 10.17188/1310001
title: Materials Data on AcFeO3 (SG:221) 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: 10.17188/1310002
title: Materials Data on Eu2Fe2O5 (SG:123) 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: 10.17188/1310003
title: Materials Data on Os by Materials Project

description: Os is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Os is bonded to twelve equivalent Os atoms to form a mixture of edge, face, and corner-sharing OsOs12 cuboctahedra. All Os–Os bond lengths are 2.73 Å.
DOI: 10.17188/1310004
title: Materials Data on BaF2 by Materials Project

description: BaF2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.57–3.11 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to six equivalent Ba2+ atoms to form FBa6 octahedra that share corners with twelve equivalent FBa6 octahedra, corners with twelve equivalent FBa5 trigonal bipyramids, edges with six equivalent FBa6 octahedra, faces with two equivalent FBa6 octahedra, and faces with six equivalent FBa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the second F1- site, F1- is bonded to five equivalent Ba2+ atoms to form distorted FBa5 trigonal bipyramids that share corners with twelve equivalent FBa6 octahedra, corners with eight equivalent FBa5 trigonal bipyramids, edges with six equivalent FBa5 trigonal bipyramids, and faces with six equivalent FBa6 octahedra. The corner-sharing octahedra tilt angles range from 31–59°.
DOI: 10.17188/1310005
title: Materials Data on GeTe7As4 by Materials Project

description: As2Te3(GeTe)As2Te3 is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one As2Te3 sheet oriented in the (0, 0, 1) direction and one As2Te3(GeTe) sheet oriented in the (0, 0, 1) direction. In the As2Te3 sheet, As1+ is bonded to six Te+1.14- atoms to form a mixture of edge and corner-sharing AsTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.86 Å) and three longer (3.01 Å) As–Te bond lengths. There are two inequivalent Te+1.14- sites. In the first Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three equivalent As1+ atoms. In the second Te+1.14- site, Te+1.14- is bonded to six equivalent As1+ atoms to form edge-sharing TeAs6 octahedra. In the As2Te3(GeTe) sheet, Ge4+ is bonded to six equivalent Te+1.14- atoms to form GeTe6 octahedra that share corners with six equivalent AsTe6 octahedra, edges with six equivalent GeTe6 octahedra, and edges with six equivalent AsTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ge–Te bond lengths are 2.97 Å. As1+ is bonded to six Te+1.14- atoms to form AsTe6 octahedra that share corners with three equivalent GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six equivalent AsTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.85 Å) and three longer (3.03 Å) As–Te bond lengths. There are two inequivalent Te+1.14- sites. In the first Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three equivalent As1+ atoms. In the second Te+1.14- site, Te+1.14- is bonded to three equivalent Ge4+ and three equivalent As1+ atoms to form a mixture of edge and corner-sharing TeGe3As3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1310006
title: Materials Data on LiMgTl2 by Materials Project

description: LiMgTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Li–Tl bond lengths are 3.13 Å. Mg is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Mg–Tl bond lengths are 3.13 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mg atoms.
DOI: 10.17188/1310007
title: Materials Data on LiMg2Ag by Materials Project

description: LiMg2Ag is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms. All Li–Mg bond lengths are 2.89 Å. Mg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ag atoms. All Mg–Ag bond lengths are 2.89 Å. Ag is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1310008
title: Materials Data on TbSnAu2 by Materials Project

description: TbAu2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Tb–Au bond lengths are 3.06 Å. Au is bonded in a body-centered cubic geometry to four equivalent Tb and four equivalent Sn atoms. All Au–Sn bond lengths are 3.06 Å. Sn is bonded in a distorted body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1310009
title: Materials Data on TbSnRh2 by Materials Project

description: TbRh2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to eight equivalent Rh and six equivalent Sn atoms. All Tb–Rh bond lengths are 2.89 Å. All Tb–Sn bond lengths are 3.34 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Tb and four equivalent Sn atoms. All Rh–Sn bond lengths are 2.89 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Tb and eight equivalent Rh atoms.
DOI: 10.17188/1310010
title: Materials Data on LiMg2Rh by Materials Project

description: LiMg2Rh is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a 8-coordinate geometry to eight equivalent Mg and six equivalent Rh atoms. All Li–Mg bond lengths are 2.77 Å. All Li–Rh bond lengths are 3.20 Å. Mg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Rh atoms. All Mg–Rh bond lengths are 2.77 Å. Rh is bonded in a distorted body-centered cubic geometry to six equivalent Li and eight equivalent Mg atoms.
DOI: 10.17188/1310011
title: Materials Data on Nd2MgTl by Materials Project

description: MgNd2Tl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Nd atoms. All Mg–Nd bond lengths are 3.37 Å. Nd is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Tl atoms. All Nd–Tl bond lengths are 3.37 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Nd atoms.
DOI: 10.17188/1310012
title: Materials Data on YbH2 by Materials Project

description: YbH2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Yb–H bond distances ranging from 2.22–2.56 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Yb2+ atoms to form HYb4 tetrahedra that share corners with eight equivalent HYb5 square pyramids, corners with eight equivalent HYb4 tetrahedra, edges with six equivalent HYb5 square pyramids, and edges with two equivalent HYb4 tetrahedra. In the second H1- site, H1- is bonded to five equivalent Yb2+ atoms to form distorted HYb5 square pyramids that share corners with eight equivalent HYb5 square pyramids, corners with eight equivalent HYb4 tetrahedra, edges with six equivalent HYb5 square pyramids, and edges with six equivalent HYb4 tetrahedra.
DOI: 10.17188/1310013
title: Materials Data on AcCuO3 by Materials Project

description: AcCuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ac3+ is bonded to twelve equivalent O2- atoms to form AcO12 cuboctahedra that share corners with twelve equivalent AcO12 cuboctahedra, faces with six equivalent AcO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. All Ac–O bond lengths are 2.79 Å. Cu3+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent AcO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to four equivalent Ac3+ and two equivalent Cu3+ atoms.
DOI: 10.17188/1310014
title: Materials Data on ZrCdPd2 by Materials Project

description: ZrPd2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Zr–Pd bond lengths are 2.87 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Cd atoms. All Pd–Cd bond lengths are 2.87 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1310015
title: Materials Data on NpGaRh2 by Materials Project

description: NpRh2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Np is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Np–Rh bond lengths are 2.80 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Np and four equivalent Ga atoms. All Rh–Ga bond lengths are 2.80 Å. Ga is bonded in a distorted body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1310016
title: Materials Data on Nd2MgAl by Materials Project

description: MgNd2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Nd atoms. All Mg–Nd bond lengths are 3.29 Å. Nd is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Al atoms. All Nd–Al bond lengths are 3.29 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Nd atoms.
DOI: 10.17188/1310017
title: Materials Data on Nd2IrRh by Materials Project

description: Nd2IrRh is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Rh atoms. All Nd–Ir bond lengths are 3.07 Å. All Nd–Rh bond lengths are 3.07 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Nd atoms. Rh is bonded in a body-centered cubic geometry to eight equivalent Nd atoms.
DOI: 10.17188/1310018
title: Materials Data on Nd2MgIn by Materials Project

description: MgNd2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Nd atoms. All Mg–Nd bond lengths are 3.36 Å. Nd is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent In atoms. All Nd–In bond lengths are 3.36 Å. In is bonded in a body-centered cubic geometry to eight equivalent Nd atoms.
DOI: 10.17188/1310019
title: Materials Data on NpAu3 by Materials Project

description: NpAu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Np3+ is bonded in a distorted body-centered cubic geometry to fourteen Au1- atoms. There are eight shorter (3.02 Å) and six longer (3.49 Å) Np–Au bond lengths. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to four equivalent Np3+ and four equivalent Au1- atoms to form a mixture of distorted face, edge, and corner-sharing AuNp4Au4 tetrahedra. All Au–Au bond lengths are 3.02 Å. In the second Au1- site, Au1- is bonded in a 8-coordinate geometry to six equivalent Np3+ and eight equivalent Au1- atoms.
DOI: 10.17188/1310020
title: Materials Data on LiMg2Pt by Materials Project

description: LiMg2Pt is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Pt atoms. All Li–Mg bond lengths are 2.78 Å. All Li–Pt bond lengths are 3.21 Å. Mg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Pt atoms. All Mg–Pt bond lengths are 2.78 Å. Pt is bonded in a distorted body-centered cubic geometry to six equivalent Li and eight equivalent Mg atoms.
DOI: 10.17188/1310021
title: Materials Data on TbCdRh2 by Materials Project

description: TbRh2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Tb–Rh bond lengths are 2.89 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Tb and four equivalent Cd atoms. All Rh–Cd bond lengths are 2.89 Å. Cd is bonded in a distorted body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1310022
title: Materials Data on ICl2 by Materials Project

description: ICl2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is one-dimensional and consists of two ICl2 ribbons oriented in the (0, 0, 1) direction. I is bonded in a distorted rectangular see-saw-like geometry to four equivalent Cl atoms. All I–Cl bond lengths are 2.71 Å. Cl is bonded in a water-like geometry to two equivalent I atoms.
DOI: 10.17188/1310023
title: Materials Data on NdI3 by Materials Project

description: NdI3 crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two NdI3 ribbons oriented in the (0, 0, 1) direction. Nd3+ is bonded to six equivalent I1- atoms to form distorted face-sharing NdI6 pentagonal pyramids. All Nd–I bond lengths are 3.15 Å. I1- is bonded in an L-shaped geometry to two equivalent Nd3+ atoms.
DOI: 10.17188/1310052
title: Materials Data on BaHg2Pb by Materials Project

description: BaHg2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded in a distorted body-centered cubic geometry to eight equivalent Hg and six equivalent Pb atoms. All Ba–Hg bond lengths are 3.46 Å. All Ba–Pb bond lengths are 3.99 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Ba and four equivalent Pb atoms. All Hg–Pb bond lengths are 3.46 Å. Pb is bonded in a 8-coordinate geometry to six equivalent Ba and eight equivalent Hg atoms.
DOI: 10.17188/1310053
title: Materials Data on YbMgSi by Materials Project

description: MgYbSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Si4- atoms to form MgSi4 tetrahedra that share corners with eight equivalent MgSi4 tetrahedra, corners with eight equivalent YbSi5 trigonal bipyramids, edges with two equivalent MgSi4 tetrahedra, and edges with six equivalent YbSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.73–2.82 Å. Yb2+ is bonded to five equivalent Si4- atoms to form distorted YbSi5 trigonal bipyramids that share corners with eight equivalent MgSi4 tetrahedra, corners with eight equivalent YbSi5 trigonal bipyramids, edges with six equivalent MgSi4 tetrahedra, and edges with six equivalent YbSi5 trigonal bipyramids. There are a spread of Yb–Si bond distances ranging from 3.08–3.19 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Mg2+ and five equivalent Yb2+ atoms.
DOI: 10.17188/1310054
title: Materials Data on CaSmCd2 by Materials Project

description: CaSmCd2 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 Cd atoms. All Ca–Cd bond lengths are 3.31 Å. Sm is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Sm–Cd bond lengths are 3.31 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Sm atoms.
DOI: 10.17188/1310055
title: Materials Data on NdGa3 by Materials Project

description: NdGa3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded to twelve equivalent Ga atoms to form a mixture of distorted face and corner-sharing NdGa12 cuboctahedra. There are six shorter (3.14 Å) and six longer (3.24 Å) Nd–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to four equivalent Nd and six equivalent Ga atoms. There are two shorter (2.78 Å) and four longer (2.81 Å) Ga–Ga bond lengths.
DOI: 10.17188/1310056
title: Materials Data on Nd2IrPd by Materials Project

description: Nd2IrPd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Pd atoms. All Nd–Ir bond lengths are 3.10 Å. All Nd–Pd bond lengths are 3.10 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Nd atoms. Pd is bonded in a body-centered cubic geometry to eight equivalent Nd atoms.
DOI: 10.17188/1310057
title: Materials Data on ZnCuAu2 by Materials Project

description: Au2CuZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Au is bonded in a body-centered cubic geometry to four equivalent Cu and four equivalent Zn atoms. All Au–Cu bond lengths are 2.72 Å. All Au–Zn bond lengths are 2.72 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Au atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1310058
title: Materials Data on HoZnRh2 by Materials Project

description: HoRh2Zn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Ho–Rh bond lengths are 2.79 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Zn atoms. All Rh–Zn bond lengths are 2.79 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1310059
title: Materials Data on Ho2IrRh by Materials Project

description: Ho2IrRh is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Rh atoms. All Ho–Ir bond lengths are 2.96 Å. All Ho–Rh bond lengths are 2.96 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. Rh is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1310060
title: Materials Data on HoThTc2 by Materials Project

description: ThHoTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight equivalent Tc atoms. All Th–Tc bond lengths are 3.00 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Tc atoms. All Ho–Tc bond lengths are 3.00 Å. Tc is bonded in a body-centered cubic geometry to four equivalent Th and four equivalent Ho atoms.
DOI: 10.17188/1310061
title: Materials Data on Nd2Ga12Ni by Materials Project

description: Nd2NiGa12 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to fourteen Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.17–3.36 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. There are four shorter (2.50 Å) and four longer (2.51 Å) Ni–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to one Nd and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–3.03 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Ni, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.63–3.02 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. The Ga–Ga bond length is 2.46 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms.
DOI: 10.17188/1310062
title: Materials Data on Pm2SnPd by Materials Project

description: Pm2PdSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Sn atoms. All Pm–Pd bond lengths are 3.25 Å. All Pm–Sn bond lengths are 3.25 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Pm atoms. Sn is bonded in a body-centered cubic geometry to eight equivalent Pm atoms.