cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1707050
title: Materials Data on NaVWO6 by Materials Project

description: NaVWO6 is Brookite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent WO6 octahedra and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Na–O bond distances ranging from 2.39–2.47 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.40 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–55°. There are a spread of W–O bond distances ranging from 1.77–2.27 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent V5+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent W6+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V5+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V5+, and one W6+ atom.
DOI: 10.17188/1707051
title: Materials Data on Yb3InS6 by Materials Project

description: Yb3InS6 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.77–3.24 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.81–3.33 Å. In the third Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share a cornercorner with one InS6 octahedra, edges with two equivalent YbS6 octahedra, and edges with two equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Yb–S bond distances ranging from 2.77–2.86 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with two equivalent InS6 octahedra and edges with four equivalent YbS6 octahedra. There are a spread of In–S bond distances ranging from 2.61–2.67 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent YbS6 octahedra and edges with two equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of In–S bond distances ranging from 2.61–2.95 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Yb3+ atoms. In the second S2- site, S2- is bonded to three Yb3+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing SYb3In2 trigonal bipyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Yb3+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded to four Yb3+ and one In3+ atom to form distorted SYb4In trigonal bipyramids that share a cornercorner with one SYb4In trigonal bipyramid and edges with six SYb3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Yb3+, one In3+, and one S2- atom. The S–S bond length is 2.08 Å. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one S2- atom.
DOI: 10.5517/ccdc.csd.cc246c7z
title: CCDC 1972320: Experimental Crystal Structure Determination

description: Related Article: Ena G. Narváez O, Pablo M. Bonilla V, Daniel A. Zurita, Christian D.  L. Alcívar, Jorge Heredia-Moya, Sonia E. Ulic, Jorge L. Jios, Oscar E. Piro, Gustavo A. Echeverría, Peter Langer|2021|J.Fluorine Chem.|242|109717|doi:10.1016/j.jfluchem.2020.109717
DOI: 10.17188/1707052
title: Materials Data on Ce6N8O33 by Materials Project

description: Ce6N4O21(NO3)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four nitric acid molecules and one Ce6N4O21 cluster. In the Ce6N4O21 cluster, there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Ce–O bond distances ranging from 1.93–2.52 Å. In the second Ce site, Ce is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ce–O bond distances ranging from 1.94–2.42 Å. In the third Ce site, Ce is bonded in a distorted single-bond geometry to two O atoms. There are one shorter (1.65 Å) and one longer (2.55 Å) Ce–O bond lengths. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.16 Å) and one longer (1.41 Å) N–O bond length. In the second N site, N is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.27–1.83 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ce and one N atom. In the second O site, O is bonded in a distorted linear geometry to four Ce atoms. In the third O site, O is bonded in a water-like geometry to one Ce and one N atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Ce atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one N atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two Ce atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Ce atoms. In the ninth O site, O is bonded in a single-bond geometry to one N atom. In the tenth O site, O is bonded in a single-bond geometry to one N atom. In the eleventh O site, O is bonded in a single-bond geometry to one Ce atom.
DOI: 10.17188/1707053
title: Materials Data on Ba2Zn3(PO)2 by Materials Project

description: Ba2Zn3(PO)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent P3- and four equivalent O2- atoms. All Ba–P bond lengths are 3.41 Å. All Ba–O bond lengths are 2.76 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Zn–O bond lengths are 2.08 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing ZnP4 tetrahedra. All Zn–P bond lengths are 2.51 Å. P3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Zn2+ atoms. O2- is bonded to four equivalent Ba2+ and two equivalent Zn2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Zn2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1707054
title: Materials Data on Rb2YCuBr6 by Materials Project

description: Rb2YCuBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, faces with four equivalent YBr6 octahedra, and faces with four equivalent CuBr6 octahedra. All Rb–Br bond lengths are 3.89 Å. Y3+ is bonded to six equivalent Br1- atoms to form YBr6 octahedra that share corners with six equivalent CuBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Br bond lengths are 2.80 Å. Cu1+ is bonded to six equivalent Br1- atoms to form CuBr6 octahedra that share corners with six equivalent YBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.70 Å. Br1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Y3+, and one Cu1+ atom.
DOI: 10.5517/ccdc.csd.cc24qgkx
title: CCDC 1987799: Experimental Crystal Structure Determination

description: Related Article: Lucas Emanoel do N. Aquino, Guilherme A. Barbosa, Jaqueline de L. Ramos, Siddhartha O. K. Giese, Francielli S. Santana, David L. Hughes, Giovana G. Nunes, Lianshe Fu, Ming Fang, Giordano Poneti, Albano N. Carneiro Neto, Renaldo T. Moura, Rute A. S. Ferreira, Luís D. Carlos, Andreia G. Macedo, Jaísa F. Soares|2021|Inorg.Chem.|60|892|doi:10.1021/acs.inorgchem.0c03020
DOI: 10.5517/ccdc.csd.cc24qgly
title: CCDC 1987800: Experimental Crystal Structure Determination

description: Related Article: Lucas Emanoel do N. Aquino, Guilherme A. Barbosa, Jaqueline de L. Ramos, Siddhartha O. K. Giese, Francielli S. Santana, David L. Hughes, Giovana G. Nunes, Lianshe Fu, Ming Fang, Giordano Poneti, Albano N. Carneiro Neto, Renaldo T. Moura, Rute A. S. Ferreira, Luís D. Carlos, Andreia G. Macedo, Jaísa F. Soares|2021|Inorg.Chem.|60|892|doi:10.1021/acs.inorgchem.0c03020
DOI: 10.17188/1707055
title: Materials Data on FeO2 by Materials Project

description: FeO2 is trigonal omega-like structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one FeO2 sheet oriented in the (0, 0, 1) direction. Fe is bonded to six equivalent O atoms to form edge-sharing FeO6 octahedra. There are four shorter (1.92 Å) and two longer (2.13 Å) Fe–O bond lengths. O is bonded in a 3-coordinate geometry to three equivalent Fe atoms.
DOI: 10.5517/ccdc.csd.cc24qgmz
title: CCDC 1987801: Experimental Crystal Structure Determination

description: Related Article: Lucas Emanoel do N. Aquino, Guilherme A. Barbosa, Jaqueline de L. Ramos, Siddhartha O. K. Giese, Francielli S. Santana, David L. Hughes, Giovana G. Nunes, Lianshe Fu, Ming Fang, Giordano Poneti, Albano N. Carneiro Neto, Renaldo T. Moura, Rute A. S. Ferreira, Luís D. Carlos, Andreia G. Macedo, Jaísa F. Soares|2021|Inorg.Chem.|60|892|doi:10.1021/acs.inorgchem.0c03020
DOI: 10.17188/1707056
title: Materials Data on Li3V3P8O29 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: 10.5517/ccdc.csd.cc24qgn0
title: CCDC 1987802: Experimental Crystal Structure Determination

description: Related Article: Lucas Emanoel do N. Aquino, Guilherme A. Barbosa, Jaqueline de L. Ramos, Siddhartha O. K. Giese, Francielli S. Santana, David L. Hughes, Giovana G. Nunes, Lianshe Fu, Ming Fang, Giordano Poneti, Albano N. Carneiro Neto, Renaldo T. Moura, Rute A. S. Ferreira, Luís D. Carlos, Andreia G. Macedo, Jaísa F. Soares|2021|Inorg.Chem.|60|892|doi:10.1021/acs.inorgchem.0c03020
DOI: 10.5517/ccdc.csd.cc24qgp1
title: CCDC 1987803: Experimental Crystal Structure Determination

description: Related Article: Lucas Emanoel do N. Aquino, Guilherme A. Barbosa, Jaqueline de L. Ramos, Siddhartha O. K. Giese, Francielli S. Santana, David L. Hughes, Giovana G. Nunes, Lianshe Fu, Ming Fang, Giordano Poneti, Albano N. Carneiro Neto, Renaldo T. Moura, Rute A. S. Ferreira, Luís D. Carlos, Andreia G. Macedo, Jaísa F. Soares|2021|Inorg.Chem.|60|892|doi:10.1021/acs.inorgchem.0c03020
DOI: 10.17188/1707057
title: Materials Data on BaCaI4 by Materials Project

description: BaCaI4 is Fluorite-derived structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. There are four shorter (3.56 Å) and four longer (3.60 Å) Ba–I bond lengths. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All Ca–I bond lengths are 3.44 Å. I1- is bonded to two equivalent Ba2+ and two equivalent Ca2+ atoms to form a mixture of corner and edge-sharing IBa2Ca2 tetrahedra.
DOI: 10.17188/1707058
title: Materials Data on TbLuRh2 by Materials Project

description: LuTbRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Lu–Rh bond lengths are 2.95 Å. Tb is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Tb–Rh bond lengths are 2.95 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Tb atoms.
DOI: 10.17188/1707059
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to eight Se2- atoms to form distorted edge-sharing CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.89–3.17 Å. In the second Ce4+ site, Ce4+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.81–3.30 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ce4+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ce4+ atoms. In the third Se2- site, Se2- is bonded in a T-shaped geometry to three Ce4+ atoms.
DOI: 10.17188/1707060
title: Materials Data on K3SbF6 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: 10.5517/ccdc.csd.cc269wgw
title: CCDC 2035288: Experimental Crystal Structure Determination

description: Related Article: Zhenfa Li, Lan Zhao, Liuyi Liang, Lixin Zhao, Fangyi Li, Chunhua Wang, Zheng Li|2021|J.Org.Chem.|86|1964|doi:10.1021/acs.joc.0c02497
DOI: 10.17188/1707061
title: Materials Data on DyCu(MoO4)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: 10.17188/1707062
title: Materials Data on YRh3 by Materials Project

description: Rh3Y crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to twelve Rh atoms. There are a spread of Y–Rh bond distances ranging from 3.02–3.32 Å. In the second Y site, Y is bonded in a distorted hexagonal planar geometry to eighteen Rh atoms. There are six shorter (3.04 Å) and twelve longer (3.42 Å) Y–Rh bond lengths. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded to five Y and seven Rh atoms to form a mixture of distorted face, edge, and corner-sharing RhY5Rh7 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.63–2.69 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Y and nine Rh atoms. All Rh–Rh bond lengths are 3.04 Å. In the third Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Y and nine Rh atoms. In the fourth Rh site, Rh is bonded to six equivalent Y and six equivalent Rh atoms to form RhY6Rh6 cuboctahedra that share corners with twelve equivalent RhY5Rh7 cuboctahedra, edges with six equivalent RhY6Rh6 cuboctahedra, and faces with eighteen equivalent RhY5Rh7 cuboctahedra.
DOI: 10.5517/ccdc.csd.cc26h552
title: CCDC 2040363: Experimental Crystal Structure Determination

description: Related Article: Muhammad Nadeem Akhtar,  I. Mantasha, M. Shahid, Murad A. AlDamen, Muhammad Khalid, Muhammad Akram|2021|New J.Chem.|45|1415|doi:10.1039/D0NJ05242F
DOI: 10.17188/1707063
title: Materials Data on Sr4CaCr2(SO3)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: 10.17188/1707064
title: Materials Data on Ba8CaY2U4O24 by Materials Project

description: Ba8CaU4Y2O24 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with two equivalent YO6 octahedra, and faces with four UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.96–3.28 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.29 Å) and two longer (2.32 Å) Ca–O bond lengths. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with four equivalent YO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of U–O bond distances ranging from 2.01–2.13 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent YO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of U–O bond distances ranging from 2.01–2.16 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Y–O bond lengths are 2.25 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ca2+, and one U6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ca2+, and one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one U6+, and one Y3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one U6+, and one Y3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one U6+ atom.
DOI: 10.17188/1707065
title: Materials Data on Sc2Nb3Ge4 by Materials Project

description: Sc2Nb3Ge4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc is bonded in a 6-coordinate geometry to two equivalent Nb and six Ge atoms. There are one shorter (3.01 Å) and one longer (3.13 Å) Sc–Nb bond lengths. There are a spread of Sc–Ge bond distances ranging from 2.59–2.80 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to four equivalent Sc and six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.60–2.94 Å. In the second Nb site, Nb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.72–3.00 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sc, six Nb, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Sc, five Nb, and one Ge atom. The Ge–Ge bond length is 2.82 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sc, four Nb, and one Ge atom.
DOI: 10.17188/1707066
title: Materials Data on NdY3 by Materials Project

description: NdY3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded to twelve equivalent Y atoms to form NdY12 cuboctahedra that share corners with six equivalent NdY12 cuboctahedra, corners with twelve equivalent YNd4Y8 cuboctahedra, edges with eighteen equivalent YNd4Y8 cuboctahedra, faces with eight equivalent NdY12 cuboctahedra, and faces with twelve equivalent YNd4Y8 cuboctahedra. There are six shorter (3.60 Å) and six longer (3.66 Å) Nd–Y bond lengths. Y is bonded to four equivalent Nd and eight equivalent Y atoms to form YNd4Y8 cuboctahedra that share corners with four equivalent NdY12 cuboctahedra, corners with fourteen equivalent YNd4Y8 cuboctahedra, edges with six equivalent NdY12 cuboctahedra, edges with twelve equivalent YNd4Y8 cuboctahedra, faces with four equivalent NdY12 cuboctahedra, and faces with sixteen equivalent YNd4Y8 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.59–3.68 Å.
DOI: 10.5517/ccdc.csd.cc21z3bh
title: CCDC 1905766: Experimental Crystal Structure Determination

description: Related Article: Lucas Emanoel do N. Aquino, Guilherme A. Barbosa, Jaqueline de L. Ramos, Siddhartha O. K. Giese, Francielli S. Santana, David L. Hughes, Giovana G. Nunes, Lianshe Fu, Ming Fang, Giordano Poneti, Albano N. Carneiro Neto, Renaldo T. Moura, Rute A. S. Ferreira, Luís D. Carlos, Andreia G. Macedo, Jaísa F. Soares|2021|Inorg.Chem.|60|892|doi:10.1021/acs.inorgchem.0c03020
DOI: 10.17188/1707067
title: Materials Data on Rb2GaHgF6 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: 10.17188/1707068
title: Materials Data on ErLuRh2 by Materials Project

description: LuErRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Lu–Rh bond lengths are 2.93 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Er–Rh bond lengths are 2.93 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Er atoms.