cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1696030
title: Materials Data on TbCo5P3 by Materials Project

description: TbCo5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb3+ is bonded to six P3- atoms to form distorted TbP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with ten CoP4 tetrahedra, and faces with two equivalent TbP6 pentagonal pyramids. There are a spread of Tb–P bond distances ranging from 2.79–2.86 Å. There are five inequivalent Co+1.20+ sites. In the first Co+1.20+ site, Co+1.20+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Co–P bond distances ranging from 2.20–2.58 Å. In the second Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent TbP6 pentagonal pyramids, corners with thirteen CoP4 tetrahedra, edges with three equivalent TbP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are one shorter (2.29 Å) and three longer (2.31 Å) Co–P bond lengths. In the third Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent TbP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with three equivalent TbP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.17–2.33 Å. In the fourth Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent TbP6 pentagonal pyramids, corners with nine CoP4 tetrahedra, edges with three equivalent TbP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.29 Å) Co–P bond lengths. In the fifth Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with six equivalent TbP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, an edgeedge with one TbP6 pentagonal pyramid, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.14–2.23 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tb3+ and seven Co+1.20+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tb3+ and seven Co+1.20+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tb3+ and seven Co+1.20+ atoms.
DOI: 10.17188/1696031
title: Materials Data on Ta2FeS4 by Materials Project

description: Ta2FeS4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ta2FeS4 sheet oriented in the (0, 0, 1) direction. Ta3+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent FeS6 octahedra, edges with six equivalent TaS6 pentagonal pyramids, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.47 Å) and three longer (2.51 Å) Ta–S bond lengths. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve equivalent TaS6 pentagonal pyramids, edges with six equivalent FeS6 octahedra, and faces with two equivalent TaS6 pentagonal pyramids. All Fe–S bond lengths are 2.28 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ta3+ and three equivalent Fe2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta3+ atoms.
DOI: 10.17188/1696033
title: Materials Data on Mg16Al12Si by Materials Project

description: Mg16Al12Si crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.13 Å. In the second Mg site, Mg is bonded in a distorted single-bond geometry to three equivalent Mg, twelve Al, and one Si atom. All Mg–Mg bond lengths are 3.14 Å. There are a spread of Mg–Al bond distances ranging from 3.11–3.26 Å. The Mg–Si bond length is 2.77 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.14 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, five Al, and one Si atom. There are two shorter (3.19 Å) and two longer (3.29 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.95–3.10 Å. The Mg–Si bond length is 3.04 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.88–3.12 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. There are one shorter (2.69 Å) and two longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.77 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one Si atom. There are one shorter (2.71 Å) and one longer (2.73 Å) Al–Al bond lengths. The Al–Si bond length is 2.91 Å. Si is bonded in a 10-coordinate geometry to four Mg and six equivalent Al atoms.
DOI: 10.17188/1696034
title: Materials Data on HgNO4 by Materials Project

description: HgONO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitric acid molecules and four quecksilber(i)-hydroxid molecules.
DOI: 10.17188/1696035
title: Materials Data on Rb2Ti4O9 by Materials Project

description: Rb2Ti4O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.23 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.16 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.29 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ti–O bond distances ranging from 1.80–2.20 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ti–O bond distances ranging from 1.77–2.26 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.74–2.37 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to six Rb1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Rb1+ and two Ti4+ atoms. In the third O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rb1+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Rb1+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids.
DOI: 10.17188/1696036
title: Materials Data on TaCr3(AgS4)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: 10.17188/1696037
title: Materials Data on PrDy3 by Materials Project

description: Dy3Pr is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to eight Dy and four equivalent Pr atoms to form DyPr4Dy8 cuboctahedra that share corners with twelve equivalent DyPr4Dy8 cuboctahedra, edges with eight equivalent PrDy12 cuboctahedra, edges with sixteen DyPr4Dy8 cuboctahedra, faces with four equivalent PrDy12 cuboctahedra, and faces with fourteen DyPr4Dy8 cuboctahedra. There are four shorter (3.58 Å) and four longer (3.60 Å) Dy–Dy bond lengths. All Dy–Pr bond lengths are 3.58 Å. In the second Dy site, Dy is bonded to eight equivalent Dy and four equivalent Pr atoms to form DyPr4Dy8 cuboctahedra that share corners with four equivalent DyPr4Dy8 cuboctahedra, corners with eight equivalent PrDy12 cuboctahedra, edges with twenty-four DyPr4Dy8 cuboctahedra, faces with six equivalent PrDy12 cuboctahedra, and faces with twelve DyPr4Dy8 cuboctahedra. All Dy–Pr bond lengths are 3.60 Å. Pr is bonded to twelve Dy atoms to form PrDy12 cuboctahedra that share corners with four equivalent PrDy12 cuboctahedra, corners with eight equivalent DyPr4Dy8 cuboctahedra, edges with eight equivalent PrDy12 cuboctahedra, edges with sixteen equivalent DyPr4Dy8 cuboctahedra, faces with four equivalent PrDy12 cuboctahedra, and faces with fourteen DyPr4Dy8 cuboctahedra.
DOI: 10.17188/1696038
title: Materials Data on CoH7C3NO7 by Materials Project

description: CoC3NH7O7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.07–2.20 Å. There are three inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C+2.67+ site, C+2.67+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C+2.67+ site, C+2.67+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. N3- is bonded in a distorted tetrahedral geometry to three H1+ and one O2- atom. There are a spread of N–H bond distances ranging from 1.04–1.06 Å. The N–O bond length is 1.42 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one C+2.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one C+2.67+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one N3- and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one C+2.67+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one C+2.67+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one C+2.67+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one C+2.67+ atom.
DOI: 10.17188/1696039
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.15 Å. In the second Mg site, Mg is bonded to six Si atoms to form distorted corner-sharing MgSi6 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.79–3.19 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.94 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.09 Å. In the fifth Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.17 Å. In the sixth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.05 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.53 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.95 Å. In the third Si site, Si is bonded in a 2-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.61–2.71 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.43 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.57 Å. In the sixth Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. Both Si–Si bond lengths are 2.47 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms.
DOI: 10.17188/1696040
title: Materials Data on GaFeRu2 by Materials Project

description: Ru2FeGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ru is bonded in a body-centered cubic geometry to four equivalent Fe and four equivalent Ga atoms. All Ru–Fe bond lengths are 2.60 Å. All Ru–Ga bond lengths are 2.60 Å. Fe is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Ru atoms.
DOI: 10.17188/1696041
title: Materials Data on IrRh3 by Materials Project

description: IrRh3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ir is bonded to twelve equivalent Rh atoms to form IrRh12 cuboctahedra that share corners with twelve equivalent IrRh12 cuboctahedra, edges with twenty-four equivalent RhIr4Rh8 cuboctahedra, faces with six equivalent IrRh12 cuboctahedra, and faces with twelve equivalent RhIr4Rh8 cuboctahedra. All Ir–Rh bond lengths are 2.73 Å. Rh is bonded to four equivalent Ir and eight equivalent Rh atoms to form RhIr4Rh8 cuboctahedra that share corners with twelve equivalent RhIr4Rh8 cuboctahedra, edges with eight equivalent IrRh12 cuboctahedra, edges with sixteen equivalent RhIr4Rh8 cuboctahedra, faces with four equivalent IrRh12 cuboctahedra, and faces with fourteen equivalent RhIr4Rh8 cuboctahedra. All Rh–Rh bond lengths are 2.73 Å.
DOI: 10.17188/1696042
title: Materials Data on LiV3F10 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: 10.17188/1696043
title: Materials Data on Ga2BiN by Materials Project

description: Ga2BiN crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Ga2BiN sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a single-bond geometry to one N atom. The Ga–N bond length is 2.03 Å. In the second Ga site, Ga is bonded in a trigonal non-coplanar geometry to one Bi and three equivalent N atoms. The Ga–Bi bond length is 2.89 Å. All Ga–N bond lengths are 1.98 Å. Bi is bonded in a distorted single-bond geometry to one Ga atom. N is bonded to four Ga atoms to form corner-sharing NGa4 tetrahedra.
DOI: 10.17188/1696044
title: Materials Data on Mg4CN4 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: 10.17188/1696045
title: Materials Data on Sr2EuBiO6 by Materials Project

description: Sr2EuBiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.11 Å. Eu3+ is bonded to six O2- atoms to form EuO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Eu–O bond distances ranging from 2.30–2.33 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent EuO6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. All Bi–O bond lengths are 2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, one Eu3+, and one Bi5+ atom to form distorted corner-sharing OSr2EuBi tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Eu3+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Eu3+, and one Bi5+ atom.
DOI: 10.17188/1696046
title: Materials Data on UO4 by Materials Project

description: UO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one UO4 sheet oriented in the (1, 0, 0) direction. U is bonded to six O atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of U–O bond distances ranging from 1.84–2.13 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent U atoms.
DOI: 10.17188/1696047
title: Materials Data on Cs7NaSi8 by Materials Project

description: CsCs6NaSi8 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional and consists of four cesium molecules and one Cs6NaSi8 framework. In the Cs6NaSi8 framework, Cs1+ is bonded in a 6-coordinate geometry to six Si1- atoms. There are a spread of Cs–Si bond distances ranging from 3.67–3.95 Å. Na1+ is bonded in a 6-coordinate geometry to six equivalent Si1- atoms. All Na–Si bond lengths are 3.00 Å. There are two inequivalent Si1- sites. In the first Si1- site, Si1- is bonded in a 9-coordinate geometry to six equivalent Cs1+ and three equivalent Si1- atoms. All Si–Si bond lengths are 2.42 Å. In the second Si1- site, Si1- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Na1+, and three Si1- atoms. Both Si–Si bond lengths are 2.47 Å.
DOI: 10.17188/1696049
title: Materials Data on Ba2DyPaO6 by Materials Project

description: Ba2PaDyO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent PaO6 octahedra, and faces with four equivalent DyO6 octahedra. All Ba–O bond lengths are 3.14 Å. Pa5+ is bonded to six equivalent O2- atoms to form PaO6 octahedra that share corners with six equivalent DyO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pa–O bond lengths are 2.18 Å. Dy3+ is bonded to six equivalent O2- atoms to form DyO6 octahedra that share corners with six equivalent PaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–O bond lengths are 2.25 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Pa5+, and one Dy3+ atom.
DOI: 10.17188/1696050
title: Materials Data on Li4CrGa3O8 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: 10.17632/j2v8symxk9.1
title: Data for: Hip-DE: Historical population based mutation strategy in Differential Evolution with parameter adaptive mechanism

description: The raw data of the Hip-DE algorithm. Code can be fetched via: https://sites.google.com/view/zhenyumeng after acceptance of our paper.
DOI: 10.17188/1696051
title: Materials Data on Gd2Si3Ni by Materials Project

description: Gd2NiSi3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Gd is bonded to three equivalent Ni and nine Si atoms to form a mixture of edge and face-sharing GdSi9Ni3 cuboctahedra. There are two shorter (3.04 Å) and one longer (3.05 Å) Gd–Ni bond lengths. There are a spread of Gd–Si bond distances ranging from 3.04–3.14 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Si atoms. All Ni–Si bond lengths are 2.34 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Si atoms. There are two shorter (2.34 Å) and one longer (2.35 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Ni atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Si atoms.
DOI: 10.17188/1696052
title: Materials Data on Nd(CrB3)2 by Materials Project

description: B6Cr2Nd crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nd2+ is bonded in a 12-coordinate geometry to sixteen B1- atoms. There are a spread of Nd–B bond distances ranging from 2.83–2.96 Å. Cr2+ is bonded in a 10-coordinate geometry to ten B1- atoms. There are a spread of Cr–B bond distances ranging from 2.13–2.22 Å. There are two inequivalent B1- sites. In the first B1- site, B1- is bonded in a 6-coordinate geometry to three equivalent Nd2+, three equivalent Cr2+, and three B1- atoms. There is one shorter (1.77 Å) and two longer (1.79 Å) B–B bond length. In the second B1- site, B1- is bonded in a 9-coordinate geometry to two equivalent Nd2+, four equivalent Cr2+, and three B1- atoms. The B–B bond length is 1.83 Å.