cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1313994
title: Materials Data on ScRu3 by Materials Project

description: ScRu3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc is bonded to twelve Ru atoms to form ScRu12 cuboctahedra that share corners with four equivalent ScRu12 cuboctahedra, edges with eight equivalent ScRu12 cuboctahedra, edges with sixteen equivalent RuSc4Ru8 cuboctahedra, faces with four equivalent ScRu12 cuboctahedra, and faces with eight equivalent RuSc4Ru8 cuboctahedra. There are four shorter (2.76 Å) and eight longer (2.80 Å) Sc–Ru bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Sc and eight Ru atoms to form distorted RuSc4Ru8 cuboctahedra that share corners with twelve equivalent RuSc4Ru8 cuboctahedra, edges with eight equivalent ScRu12 cuboctahedra, edges with eight equivalent RuSc4Ru8 cuboctahedra, faces with four equivalent ScRu12 cuboctahedra, and faces with ten equivalent RuSc4Ru8 cuboctahedra. There are four shorter (2.76 Å) and four longer (2.80 Å) Ru–Ru bond lengths. In the second Ru site, Ru is bonded in a distorted square co-planar geometry to four equivalent Sc and eight equivalent Ru atoms.
DOI: 10.17188/1313995
title: Materials Data on La3Hf by Materials Project

description: La3Hf is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded to eight equivalent La and four equivalent Hf atoms to form LaLa8Hf4 cuboctahedra that share corners with twelve equivalent LaLa8Hf4 cuboctahedra, edges with eight equivalent HfLa12 cuboctahedra, edges with sixteen equivalent LaLa8Hf4 cuboctahedra, faces with four equivalent HfLa12 cuboctahedra, and faces with fourteen equivalent LaLa8Hf4 cuboctahedra. All La–La bond lengths are 3.57 Å. All La–Hf bond lengths are 3.57 Å. Hf is bonded to twelve equivalent La atoms to form HfLa12 cuboctahedra that share corners with twelve equivalent HfLa12 cuboctahedra, edges with twenty-four equivalent LaLa8Hf4 cuboctahedra, faces with six equivalent HfLa12 cuboctahedra, and faces with twelve equivalent LaLa8Hf4 cuboctahedra.
DOI: 10.17188/1313996
title: Materials Data on ScH3 by Materials Project

description: ScH3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a distorted body-centered cubic geometry to fourteen H1- atoms. There are a spread of Sc–H bond distances ranging from 2.06–2.46 Å. In the second Sc3+ site, Sc3+ is bonded in a distorted body-centered cubic geometry to fourteen H1- atoms. There are a spread of Sc–H bond distances ranging from 2.06–2.46 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four Sc3+ atoms to form HSc4 tetrahedra that share corners with twelve equivalent HSc6 octahedra, corners with sixteen equivalent HSc4 tetrahedra, edges with six equivalent HSc4 tetrahedra, and faces with four equivalent HSc6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. In the second H1- site, H1- is bonded to six Sc3+ atoms to form HSc6 octahedra that share corners with six equivalent HSc6 octahedra, corners with twenty-four equivalent HSc4 tetrahedra, edges with twelve equivalent HSc6 octahedra, and faces with eight equivalent HSc4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1313997
title: Materials Data on Hg3Au by Materials Project

description: AuHg3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Au is bonded to twelve equivalent Hg atoms to form AuHg12 cuboctahedra that share corners with twelve equivalent AuHg12 cuboctahedra, edges with twenty-four equivalent HgHg8Au4 cuboctahedra, faces with six equivalent AuHg12 cuboctahedra, and faces with twelve equivalent HgHg8Au4 cuboctahedra. All Au–Hg bond lengths are 3.19 Å. Hg is bonded to four equivalent Au and eight equivalent Hg atoms to form distorted HgHg8Au4 cuboctahedra that share corners with twelve equivalent HgHg8Au4 cuboctahedra, edges with eight equivalent AuHg12 cuboctahedra, edges with sixteen equivalent HgHg8Au4 cuboctahedra, faces with four equivalent AuHg12 cuboctahedra, and faces with fourteen equivalent HgHg8Au4 cuboctahedra. All Hg–Hg bond lengths are 3.19 Å.
DOI: 10.17188/1313999
title: Materials Data on Na2CdHg by Materials Project

description: Na2HgCd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Cd atoms. All Na–Hg bond lengths are 3.25 Å. All Na–Cd bond lengths are 3.25 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Na atoms. Cd is bonded in a body-centered cubic geometry to eight equivalent Na atoms.
DOI: 10.17188/1314000
title: Materials Data on LiLu2Al by Materials Project

description: LiLu2Al 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 Lu atoms. All Li–Lu bond lengths are 3.09 Å. Lu is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Al atoms. All Lu–Al bond lengths are 3.09 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.
DOI: 10.17188/1314001
title: Materials Data on MgCr by Materials Project

description: MgCr is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Cr atoms. All Mg–Cr bond lengths are 2.88 Å. Cr is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1314002
title: Materials Data on LaH3 by Materials Project

description: LaH3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La3+ is bonded to twelve H1- atoms to form a mixture of distorted edge, face, and corner-sharing LaH12 cuboctahedra. There are eight shorter (2.42 Å) and four longer (2.65 Å) La–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent La3+ atoms to form a mixture of edge and corner-sharing HLa4 tetrahedra. In the second H1- site, H1- is bonded in a square co-planar geometry to four equivalent La3+ atoms.
DOI: 10.17188/1314003
title: Materials Data on LaP3 by Materials Project

description: LaP3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent P1- atoms to form a mixture of distorted corner and face-sharing LaP12 cuboctahedra. There are six shorter (2.94 Å) and six longer (3.35 Å) La–P bond lengths. P1- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent P1- atoms. Both P–P bond lengths are 2.39 Å.
DOI: 10.17188/1314004
title: Materials Data on ScGa2Ru by Materials Project

description: ScRuGa2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a distorted body-centered cubic geometry to six equivalent Ru and eight equivalent Ga atoms. All Sc–Ru bond lengths are 3.16 Å. All Sc–Ga bond lengths are 2.73 Å. Ru is bonded in a distorted body-centered cubic geometry to six equivalent Sc and eight equivalent Ga atoms. All Ru–Ga bond lengths are 2.73 Å. Ga is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Ru atoms.
DOI: 10.17188/1314005
title: Materials Data on ScCuO3 by Materials Project

description: ScCuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc3+ is bonded to twelve equivalent O2- atoms to form ScO12 cuboctahedra that share corners with twelve equivalent ScO12 cuboctahedra, faces with six equivalent ScO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. All Sc–O bond lengths are 2.64 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 ScO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.86 Å. O2- is bonded in a distorted linear geometry to four equivalent Sc3+ and two equivalent Cu3+ atoms.
DOI: 10.17188/1314006
title: Materials Data on HoLuTl2 by Materials Project

description: LuHoTl2 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 Tl atoms. All Lu–Tl bond lengths are 3.26 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Ho–Tl bond lengths are 3.26 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Ho atoms.
DOI: 10.17188/1314007
title: Materials Data on Hg3As by Materials Project

description: (Hg)2AsHg is alpha Niobium phosphide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two AsHg sheets oriented in the (0, 0, 1) direction and two Hg sheets oriented in the (0, 0, 1) direction. In each AsHg sheet, Hg1+ is bonded in a square co-planar geometry to four equivalent As3- atoms. All Hg–As bond lengths are 2.98 Å. As3- is bonded in a square co-planar geometry to four equivalent Hg1+ atoms. In each Hg sheet, Hg1+ is bonded in a square co-planar geometry to four equivalent Hg1+ atoms. All Hg–Hg bond lengths are 2.98 Å.
DOI: 10.17188/1314008
title: Materials Data on MgInAg2 by Materials Project

description: MgAg2In 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 Ag and six equivalent In atoms. All Mg–Ag bond lengths are 2.94 Å. All Mg–In bond lengths are 3.39 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent In atoms. All Ag–In bond lengths are 2.94 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Mg and eight equivalent Ag atoms.
DOI: 10.17188/1314009
title: Materials Data on ScTaFe2 by Materials Project

description: ScTaFe2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. All Sc–Fe bond lengths are 2.66 Å. Ta is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. All Ta–Fe bond lengths are 2.66 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Ta atoms.
DOI: 10.17188/1314010
title: Materials Data on LaHoMg2 by Materials Project

description: Mg2HoLa 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 four equivalent Ho and four equivalent La atoms. All Mg–Ho bond lengths are 3.35 Å. All Mg–La bond lengths are 3.35 Å. Ho is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms. La is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1314011
title: Materials Data on ScCu3 by Materials Project

description: ScCu3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc is bonded to twelve Cu atoms to form ScCu12 cuboctahedra that share corners with four equivalent ScCu12 cuboctahedra, corners with twenty-four CuSc4Cu4 cuboctahedra, edges with eight equivalent ScCu12 cuboctahedra, edges with eight equivalent CuSc4Cu4 cuboctahedra, faces with four equivalent ScCu12 cuboctahedra, and faces with six equivalent CuSc4Cu8 cuboctahedra. There are eight shorter (2.68 Å) and four longer (2.79 Å) Sc–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Sc and four equivalent Cu atoms to form distorted CuSc4Cu4 cuboctahedra that share corners with eight equivalent ScCu12 cuboctahedra, corners with sixteen CuSc4Cu4 cuboctahedra, edges with four equivalent ScCu12 cuboctahedra, edges with sixteen CuSc4Cu4 cuboctahedra, and faces with six equivalent CuSc4Cu4 cuboctahedra. All Cu–Cu bond lengths are 2.68 Å. In the second Cu site, Cu is bonded to four equivalent Sc and eight equivalent Cu atoms to form CuSc4Cu8 cuboctahedra that share corners with eight equivalent ScCu12 cuboctahedra, corners with twenty CuSc4Cu4 cuboctahedra, edges with sixteen CuSc4Cu4 cuboctahedra, faces with four equivalent CuSc4Cu8 cuboctahedra, and faces with six equivalent ScCu12 cuboctahedra.
DOI: 10.17188/1314012
title: Materials Data on La2PdRu by Materials Project

description: La2RuPd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Pd atoms. All La–Ru bond lengths are 3.14 Å. All La–Pd bond lengths are 3.14 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent La atoms. Pd is bonded in a body-centered cubic geometry to eight equivalent La atoms.
DOI: 10.17188/1314013
title: Materials Data on RbAuSe by Materials Project

description: RbAuSe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to two equivalent Au1+ and five equivalent Se2- atoms. Both Rb–Au bond lengths are 3.57 Å. There are a spread of Rb–Se bond distances ranging from 3.51–3.90 Å. Au1+ is bonded in a distorted square co-planar geometry to two equivalent Rb1+ and two equivalent Se2- atoms. Both Au–Se bond lengths are 2.46 Å. Se2- is bonded to five equivalent Rb1+ and two equivalent Au1+ atoms to form a mixture of distorted edge and corner-sharing SeRb5Au2 pentagonal bipyramids.
DOI: 10.17188/1314014
title: Materials Data on ScCu3 by Materials Project

description: ScCu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a distorted body-centered cubic geometry to fourteen Cu atoms. There are eight shorter (2.64 Å) and six longer (3.05 Å) Sc–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 8-coordinate geometry to six equivalent Sc and eight equivalent Cu atoms. All Cu–Cu bond lengths are 2.64 Å. In the second Cu site, Cu is bonded to four equivalent Sc and four equivalent Cu atoms to form a mixture of distorted edge, face, and corner-sharing CuSc4Cu4 tetrahedra.
DOI: 10.17188/1314015
title: Materials Data on LaHoRu2 by Materials Project

description: HoLaRu2 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 Ru atoms. All Ho–Ru bond lengths are 3.01 Å. La is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All La–Ru bond lengths are 3.01 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent La atoms.
DOI: 10.17188/1314016
title: Materials Data on NdYIr2 by Materials Project

description: NdYIr2 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 eight equivalent Ir atoms. All Nd–Ir bond lengths are 3.03 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Y–Ir bond lengths are 3.03 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Nd and four equivalent Y atoms.
DOI: 10.17188/1314017
title: Materials Data on In by Materials Project

description: In is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. In is bonded to twelve equivalent In atoms to form a mixture of face, edge, and corner-sharing InIn12 cuboctahedra. All In–In bond lengths are 3.42 Å.
DOI: 10.17188/1314018
title: Materials Data on ScPdO3 by Materials Project

description: PdScO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one palladium molecule and one ScO3 framework. In the ScO3 framework, Sc2+ is bonded to six equivalent O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–O bond lengths are 2.04 Å. O2- is bonded in a linear geometry to two equivalent Sc2+ atoms.
DOI: 10.17188/1314019
title: Materials Data on ScBiPd2 by Materials Project

description: ScPd2Bi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight equivalent Pd and six equivalent Bi atoms. All Sc–Pd bond lengths are 2.93 Å. All Sc–Bi bond lengths are 3.38 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Bi atoms. All Pd–Bi bond lengths are 2.93 Å. Bi is bonded in a distorted body-centered cubic geometry to six equivalent Sc and eight equivalent Pd atoms.
DOI: 10.17188/1314020
title: Materials Data on ScCuPd2 by Materials Project

description: ScPd2Cu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Sc–Pd bond lengths are 2.73 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Cu atoms. All Pd–Cu bond lengths are 2.73 Å. Cu is bonded in a distorted body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1314021
title: Materials Data on LiSmO3 by Materials Project

description: LiSmO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to six equivalent O atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra and faces with eight equivalent SmO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 1.87 Å. Sm is bonded to twelve equivalent O atoms to form SmO12 cuboctahedra that share corners with twelve equivalent SmO12 cuboctahedra, faces with six equivalent SmO12 cuboctahedra, and faces with eight equivalent LiO6 octahedra. All Sm–O bond lengths are 2.64 Å. O is bonded in a distorted linear geometry to two equivalent Li and four equivalent Sm atoms.
DOI: 10.17188/1314022
title: Materials Data on ScCdCu2 by Materials Project

description: ScCu2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Sc–Cu bond lengths are 2.77 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Cd atoms. All Cu–Cd bond lengths are 2.77 Å. Cd is bonded in a distorted body-centered cubic geometry to eight equivalent Cu atoms.
DOI: 10.17188/1314023
title: Materials Data on ScZn2Pd by Materials Project

description: ScPdZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a distorted body-centered cubic geometry to six equivalent Pd and eight equivalent Zn atoms. All Sc–Pd bond lengths are 3.17 Å. All Sc–Zn bond lengths are 2.75 Å. Pd is bonded in a distorted body-centered cubic geometry to six equivalent Sc and eight equivalent Zn atoms. All Pd–Zn bond lengths are 2.75 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Pd atoms.
DOI: 10.17188/1314024
title: Materials Data on ScZn3 by Materials Project

description: ScZn3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a distorted body-centered cubic geometry to fourteen Zn atoms. There are eight shorter (2.77 Å) and six longer (3.19 Å) Sc–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent Zn atoms. All Zn–Zn bond lengths are 2.77 Å. In the second Zn site, Zn is bonded in a 8-coordinate geometry to six equivalent Sc and eight equivalent Zn atoms.
DOI: 10.17188/1314025
title: Materials Data on Mg5Sc by Materials Project

description: Mg5Sc is Magnesium-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with eighteen MgMg10Sc2 cuboctahedra, edges with six equivalent ScMg10Sc2 cuboctahedra, edges with twelve MgMg10Sc2 cuboctahedra, faces with three equivalent ScMg10Sc2 cuboctahedra, and faces with seventeen MgMg10Sc2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.24 Å. Both Mg–Sc bond lengths are 3.18 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with six equivalent ScMg10Sc2 cuboctahedra, corners with twelve MgMg10Sc2 cuboctahedra, edges with three equivalent ScMg10Sc2 cuboctahedra, edges with fifteen MgMg10Sc2 cuboctahedra, faces with three equivalent ScMg10Sc2 cuboctahedra, and faces with seventeen MgMg10Sc2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. Both Mg–Sc bond lengths are 3.19 Å. In the third Mg site, Mg is bonded to eleven Mg and one Sc atom to form MgMg11Sc cuboctahedra that share corners with eighteen MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg10Sc2 cuboctahedra, edges with fourteen MgMg10Sc2 cuboctahedra, faces with four equivalent ScMg10Sc2 cuboctahedra, and faces with sixteen MgMg10Sc2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.23 Å. The Mg–Sc bond length is 3.18 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with six equivalent ScMg10Sc2 cuboctahedra, corners with twelve MgMg10Sc2 cuboctahedra, edges with three equivalent ScMg10Sc2 cuboctahedra, edges with fifteen MgMg10Sc2 cuboctahedra, faces with three equivalent ScMg10Sc2 cuboctahedra, and faces with seventeen MgMg10Sc2 cuboctahedra. There are two shorter (3.19 Å) and two longer (3.20 Å) Mg–Mg bond lengths. Both Mg–Sc bond lengths are 3.24 Å. In the fifth Mg site, Mg is bonded to nine Mg and three equivalent Sc atoms to form MgMg9Sc3 cuboctahedra that share corners with eighteen MgMg10Sc2 cuboctahedra, edges with two equivalent ScMg10Sc2 cuboctahedra, edges with sixteen MgMg10Sc2 cuboctahedra, faces with five equivalent ScMg10Sc2 cuboctahedra, and faces with fifteen MgMg10Sc2 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. There are two shorter (3.22 Å) and one longer (3.23 Å) Mg–Sc bond lengths. Sc is bonded to ten Mg and two equivalent Sc atoms to form ScMg10Sc2 cuboctahedra that share corners with six equivalent ScMg10Sc2 cuboctahedra, corners with twelve MgMg10Sc2 cuboctahedra, edges with eighteen MgMg10Sc2 cuboctahedra, faces with two equivalent ScMg10Sc2 cuboctahedra, and faces with eighteen MgMg10Sc2 cuboctahedra. Both Sc–Sc bond lengths are 3.20 Å.
DOI: 10.17188/1314026
title: Materials Data on Mn3Al by Materials Project

description: Mn3Al is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Al atoms. All Mn–Mn bond lengths are 2.48 Å. All Mn–Al bond lengths are 2.48 Å. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight equivalent Mn and six equivalent Al atoms. All Mn–Al bond lengths are 2.86 Å. Al is bonded in a distorted body-centered cubic geometry to fourteen Mn atoms.