cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1716920
title: Materials Data on Sm2Fe17N by Materials Project

description: Sm2Fe17N crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted single-bond geometry to fourteen Fe and one N atom. There are a spread of Sm–Fe bond distances ranging from 3.05–3.31 Å. The Sm–N bond length is 2.49 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to eight Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.73 Å. The Fe–N bond length is 1.87 Å. In the second Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with sixteen FeSm2Fe10 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, an edgeedge with one NSm2Fe4 octahedra, and faces with fifteen FeSm2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 24–30°. There are a spread of Fe–Fe bond distances ranging from 2.42–2.74 Å. In the third Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with twelve FeSm2Fe10 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, edges with eight FeSm2Fe10 cuboctahedra, and faces with twelve FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are four shorter (2.47 Å) and two longer (2.61 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with eighteen FeSm2Fe10 cuboctahedra, edges with six FeSm2Fe10 cuboctahedra, faces with fourteen FeSm2Fe10 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. There are four shorter (2.47 Å) and two longer (2.64 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one N atom. There are two shorter (2.56 Å) and one longer (2.65 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.93 Å. In the sixth Fe site, Fe is bonded to three equivalent Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with seventeen FeSm2Fe10 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, edges with seven FeSm2Fe10 cuboctahedra, faces with fourteen FeSm2Fe10 cuboctahedra, and a faceface with one NSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are one shorter (2.53 Å) and one longer (2.65 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. The Fe–Fe bond length is 2.40 Å. N is bonded to two equivalent Sm and four Fe atoms to form NSm2Fe4 octahedra that share corners with eighteen FeSm2Fe10 cuboctahedra, edges with four equivalent FeSm2Fe10 cuboctahedra, and faces with eight FeSm2Fe10 cuboctahedra.
DOI: 10.17188/1716921
title: Materials Data on Nb8N5 by Materials Project

description: Nb8N5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a T-shaped geometry to three N atoms. There are two shorter (2.20 Å) and one longer (2.21 Å) Nb–N bond lengths. In the second Nb site, Nb is bonded in a square co-planar geometry to four equivalent N atoms. All Nb–N bond lengths are 2.18 Å. In the third Nb site, Nb is bonded to five N atoms to form a mixture of edge and corner-sharing NbN5 square pyramids. There are four shorter (2.20 Å) and one longer (2.22 Å) Nb–N bond lengths. There are two inequivalent N sites. In the first N site, N is bonded to six Nb atoms to form edge-sharing NNb6 octahedra. In the second N site, N is bonded to six Nb atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°.
DOI: 10.17188/1716922
title: Materials Data on LiFe(PO3)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: 10.17188/1716923
title: Materials Data on NaNi(PO3)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: 10.17188/1716924
title: Materials Data on Sm2S2F by Materials Project

description: Sm2S2F crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Sm2S2F cluster. Sm+2.50+ is bonded in a linear geometry to one S2- and one F1- atom. The Sm–S bond length is 2.53 Å. The Sm–F bond length is 2.23 Å. S2- is bonded in a distorted single-bond geometry to one Sm+2.50+ atom. F1- is bonded in a linear geometry to two equivalent Sm+2.50+ atoms.
DOI: 10.17188/1716925
title: Materials Data on Fe4P2N3O8F9 by Materials Project

description: (Fe4P2O8F9)2(N2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of six ammonia molecules and one Fe4P2O8F9 framework. In the Fe4P2O8F9 framework, there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with three FeO2F4 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are one shorter (2.02 Å) and one longer (2.03 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 1.83–2.00 Å. In the second Fe3+ site, Fe3+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with four FeO2F4 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–46°. Both Fe–O bond lengths are 2.01 Å. There are a spread of Fe–F bond distances ranging from 1.94–1.97 Å. In the third Fe3+ site, Fe3+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with four FeO2F4 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–46°. Both Fe–O bond lengths are 1.99 Å. There is two shorter (1.95 Å) and two longer (1.97 Å) Fe–F bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 38–46°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Fe3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Fe3+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Fe3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Fe3+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Fe3+ atoms.
DOI: 10.17188/1716926
title: Materials Data on PrY3 by Materials Project

description: PrY3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded to twelve Y atoms to form PrY12 cuboctahedra that share corners with six equivalent PrY12 cuboctahedra, corners with twelve YPr4Y8 cuboctahedra, edges with eighteen YPr4Y8 cuboctahedra, faces with eight equivalent PrY12 cuboctahedra, and faces with twelve YPr4Y8 cuboctahedra. There are six shorter (3.61 Å) and six longer (3.67 Å) Pr–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Pr and eight Y atoms to form YPr4Y8 cuboctahedra that share corners with four equivalent PrY12 cuboctahedra, corners with fourteen YPr4Y8 cuboctahedra, edges with six equivalent PrY12 cuboctahedra, edges with twelve YPr4Y8 cuboctahedra, faces with four equivalent PrY12 cuboctahedra, and faces with sixteen YPr4Y8 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.60–3.70 Å. In the second Y site, Y is bonded to four equivalent Pr and eight Y atoms to form YPr4Y8 cuboctahedra that share corners with four equivalent PrY12 cuboctahedra, corners with fourteen YPr4Y8 cuboctahedra, edges with six equivalent PrY12 cuboctahedra, edges with twelve YPr4Y8 cuboctahedra, faces with four equivalent PrY12 cuboctahedra, and faces with sixteen YPr4Y8 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.60–3.70 Å.
DOI: 10.17188/1716927
title: Materials Data on U2Si3Ru by Materials Project

description: U2RuSi3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to twelve equivalent Si4- atoms to form USi12 cuboctahedra that share edges with twelve equivalent USi8 hexagonal bipyramids, faces with two equivalent USi12 cuboctahedra, and faces with six equivalent USi8 hexagonal bipyramids. There are six shorter (2.98 Å) and six longer (3.02 Å) U–Si bond lengths. In the second U5+ site, U5+ is bonded to eight equivalent Si4- atoms to form USi8 hexagonal bipyramids that share corners with eight equivalent USi8 hexagonal bipyramids, edges with four equivalent USi12 cuboctahedra, edges with four equivalent USi8 hexagonal bipyramids, faces with two equivalent USi12 cuboctahedra, and faces with two equivalent USi8 hexagonal bipyramids. There are four shorter (3.02 Å) and four longer (3.07 Å) U–Si bond lengths. Ru2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ru–Si bond lengths are 2.41 Å. Si4- is bonded in a 1-coordinate geometry to six U5+, one Ru2+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.33 Å.
DOI: 10.17188/1716928
title: Materials Data on NdHfF7 by Materials Project

description: NdHfF7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Nd–F bond distances ranging from 2.28–2.45 Å. Hf4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Hf–F bond distances ranging from 2.00–2.02 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Nd3+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to one Nd3+ and one Hf4+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Nd3+ and one Hf4+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Hf4+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one Nd3+ and one Hf4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Hf4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Nd3+ and one Hf4+ atom.
DOI: 10.17188/1716929
title: Materials Data on Th3Hg by Materials Project

description: Th3Hg is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to eight Th and four equivalent Hg atoms to form distorted ThTh8Hg4 cuboctahedra that share corners with twelve equivalent ThTh8Hg4 cuboctahedra, edges with eight equivalent ThTh8Hg4 cuboctahedra, edges with eight equivalent HgTh12 cuboctahedra, faces with four equivalent HgTh12 cuboctahedra, and faces with ten equivalent ThTh8Hg4 cuboctahedra. There are four shorter (3.44 Å) and four longer (3.51 Å) Th–Th bond lengths. All Th–Hg bond lengths are 3.51 Å. In the second Th site, Th is bonded in a distorted square co-planar geometry to eight equivalent Th and four equivalent Hg atoms. All Th–Hg bond lengths are 3.44 Å. Hg is bonded to twelve Th atoms to form HgTh12 cuboctahedra that share corners with four equivalent HgTh12 cuboctahedra, edges with eight equivalent HgTh12 cuboctahedra, edges with sixteen equivalent ThTh8Hg4 cuboctahedra, faces with four equivalent HgTh12 cuboctahedra, and faces with eight equivalent ThTh8Hg4 cuboctahedra.
DOI: 10.17188/1716930
title: Materials Data on MgS2 by Materials Project

description: MgS2 is Marcasite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mg2+ is bonded to six S1- atoms to form edge-sharing MgS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.58–2.65 Å. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded in a 4-coordinate geometry to three equivalent Mg2+ and one S1- atom. The S–S bond length is 2.10 Å. In the second S1- site, S1- is bonded in a 4-coordinate geometry to three equivalent Mg2+ and one S1- atom.
DOI: 10.17188/1716931
title: Materials Data on PWO2 by Materials Project

description: WPO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional and consists of two WPO2 frameworks. W6+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All W–O bond lengths are 2.19 Å. P2- is bonded in a linear geometry to two equivalent O2- atoms. Both P–O bond lengths are 1.83 Å. O2- is bonded in a 3-coordinate geometry to two equivalent W6+ and one P2- atom.
DOI: 10.17188/1716932
title: Materials Data on RbPrNb2O7 by Materials Project

description: RbPrNb2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are a spread of Rb–O bond distances ranging from 3.15–3.19 Å. Pr3+ is bonded to twelve O2- atoms to form a mixture of distorted corner and face-sharing PrO12 cuboctahedra. There are a spread of Pr–O bond distances ranging from 2.53–3.05 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Pr3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Pr3+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Pr3+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1716935
title: Materials Data on ZnPd4 by Materials Project

description: Pd4Zn crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to three equivalent Pd and three equivalent Zn atoms to form a mixture of distorted corner and edge-sharing PdZn3Pd3 cuboctahedra. All Pd–Pd bond lengths are 2.82 Å. All Pd–Zn bond lengths are 2.62 Å. In the second Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with fifteen PdZn3Pd3 cuboctahedra, edges with twenty-one PdZn3Pd3 cuboctahedra, and faces with twelve equivalent PdPd12 cuboctahedra. There are three shorter (2.80 Å) and six longer (2.83 Å) Pd–Pd bond lengths. Zn is bonded in a 12-coordinate geometry to six equivalent Pd atoms.
DOI: 10.17188/1716936
title: Materials Data on SrVN2 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: 10.17188/1716937
title: Materials Data on LiMnPO4 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: 10.17188/1716938
title: Materials Data on RbLa(ClO)4 by Materials Project

description: RbLa(OCl)4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to four O and four equivalent Cl atoms. There are two shorter (3.34 Å) and two longer (3.51 Å) Rb–O bond lengths. There are two shorter (3.20 Å) and two longer (3.59 Å) Rb–Cl bond lengths. La is bonded in a 6-coordinate geometry to two equivalent O and four Cl atoms. Both La–O bond lengths are 2.39 Å. There are two shorter (2.76 Å) and two longer (3.07 Å) La–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Rb, one La, and one Cl atom. The O–Cl bond length is 1.67 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one O atom. The O–O bond length is 1.24 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted water-like geometry to one La and one O atom. In the second Cl site, Cl is bonded in a trigonal planar geometry to two equivalent Rb and one La atom.
DOI: 10.17188/1716939
title: Materials Data on Br by Materials Project

description: Br crystallizes in the cubic Pm-3m space group. The structure is zero-dimensional and consists of three hydrobromic acid molecules. Br is bonded in a 8-coordinate geometry to atoms.
DOI: 10.17188/1716940
title: Materials Data on LaNb2CuBrO7 by Materials Project

description: LaNb2CuO7Br is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. La3+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.77 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.27 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.27 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both Cu–O bond lengths are 1.85 Å. There are two shorter (2.72 Å) and two longer (2.86 Å) Cu–Br bond lengths. In the second Cu2+ site, Cu2+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both Cu–O bond lengths are 1.85 Å. There are two shorter (2.60 Å) and two longer (3.02 Å) Cu–Br bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Cu2+ atom. Br1- is bonded in a 4-coordinate geometry to four Cu2+ atoms.
DOI: 10.17188/1716941
title: Materials Data on Cs2PrF6 by Materials Project

description: Cs2PrF6 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (3.00 Å) and six longer (3.16 Å) Cs–F bond lengths. Pr4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.39 Å) and six longer (2.50 Å) Pr–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Cs1+ and two equivalent Pr4+ atoms to form a mixture of distorted edge and corner-sharing FCs2Pr2 tetrahedra. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one Pr4+ atom.
DOI: 10.17188/1716942
title: Materials Data on LiMg2Au by Materials Project

description: LiMg2Au 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 Au atoms. All Li–Mg bond lengths are 2.85 Å. All Li–Au bond lengths are 3.29 Å. Mg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Au atoms. All Mg–Au bond lengths are 2.85 Å. Au is bonded in a body-centered cubic geometry to six equivalent Li and eight equivalent Mg atoms.
DOI: 10.17188/1716943
title: Materials Data on Ce3(P3Pd10)2 by Materials Project

description: Ce3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to sixteen Pd atoms to form distorted CePd16 tetrahedra that share edges with six equivalent CePd16 tetrahedra and faces with four equivalent CeP6Pd12 cuboctahedra. There are four shorter (2.86 Å) and twelve longer (3.36 Å) Ce–Pd bond lengths. In the second Ce site, Ce is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing CeP6Pd12 cuboctahedra. All Ce–Pd bond lengths are 3.01 Å. All Ce–P bond lengths are 3.26 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Ce, six equivalent Pd, and three equivalent P atoms. All Pd–Pd bond lengths are 3.05 Å. All Pd–P bond lengths are 2.50 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to three Ce, nine Pd, and two equivalent P atoms. There are one shorter (2.69 Å) and four longer (3.01 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.41 Å. P is bonded in a 9-coordinate geometry to one Ce and eight Pd atoms.
DOI: 10.17188/1716944
title: Materials Data on Nd3Ho by Materials Project

description: HoNd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho is bonded to twelve equivalent Nd atoms to form HoNd12 cuboctahedra that share corners with six equivalent HoNd12 cuboctahedra, corners with twelve equivalent NdNd8Ho4 cuboctahedra, edges with eighteen equivalent NdNd8Ho4 cuboctahedra, faces with eight equivalent HoNd12 cuboctahedra, and faces with twelve equivalent NdNd8Ho4 cuboctahedra. All Ho–Nd bond lengths are 3.66 Å. Nd is bonded to four equivalent Ho and eight equivalent Nd atoms to form NdNd8Ho4 cuboctahedra that share corners with four equivalent HoNd12 cuboctahedra, corners with fourteen equivalent NdNd8Ho4 cuboctahedra, edges with six equivalent HoNd12 cuboctahedra, edges with twelve equivalent NdNd8Ho4 cuboctahedra, faces with four equivalent HoNd12 cuboctahedra, and faces with sixteen equivalent NdNd8Ho4 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.65–3.67 Å.