cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1314027
title: Materials Data on ScAlPt2 by Materials Project

description: ScPt2Al 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 Pt atoms. All Sc–Pt bond lengths are 2.77 Å. Pt is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Al atoms. All Pt–Al bond lengths are 2.77 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Pt atoms.
DOI: 10.17188/1314028
title: Materials Data on Ge3C by Materials Project

description: Ge3C is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of six germanium molecules and two methane molecules.
DOI: 10.17188/1314029
title: Materials Data on ScAsO3 by Materials Project

description: ScAsO3 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 AsO6 octahedra. All Sc–O bond lengths are 2.79 Å. As3+ is bonded to six equivalent O2- atoms to form AsO6 octahedra that share corners with six equivalent AsO6 octahedra and faces with eight equivalent ScO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–O bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to four equivalent Sc3+ and two equivalent As3+ atoms.
DOI: 10.17188/1314030
title: Materials Data on Ge3P by Materials Project

description: Ge3P is beta-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ge is bonded to eight equivalent Ge and four equivalent P atoms to form distorted GeGe8P4 cuboctahedra that share corners with four equivalent PGe12 cuboctahedra, corners with fourteen equivalent GeGe8P4 cuboctahedra, edges with six equivalent PGe12 cuboctahedra, edges with twelve equivalent GeGe8P4 cuboctahedra, faces with four equivalent PGe12 cuboctahedra, and faces with sixteen equivalent GeGe8P4 cuboctahedra. There are a spread of Ge–Ge bond distances ranging from 2.90–3.01 Å. All Ge–P bond lengths are 2.95 Å. P is bonded to twelve equivalent Ge atoms to form PGe12 cuboctahedra that share corners with six equivalent PGe12 cuboctahedra, corners with twelve equivalent GeGe8P4 cuboctahedra, edges with eighteen equivalent GeGe8P4 cuboctahedra, faces with eight equivalent PGe12 cuboctahedra, and faces with twelve equivalent GeGe8P4 cuboctahedra.
DOI: 10.17188/1314031
title: Materials Data on NaCd3 by Materials Project

description: NaCd3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to twelve Cd atoms to form NaCd12 cuboctahedra that share corners with six equivalent NaCd12 cuboctahedra, corners with twelve equivalent CdNa4Cd8 cuboctahedra, edges with eighteen CdNa4Cd8 cuboctahedra, faces with eight equivalent NaCd12 cuboctahedra, and faces with twelve CdNa4Cd8 cuboctahedra. All Na–Cd bond lengths are 3.24 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent Na and eight Cd atoms to form distorted CdNa4Cd8 cuboctahedra that share corners with four equivalent NaCd12 cuboctahedra, corners with fourteen CdNa4Cd8 cuboctahedra, edges with six equivalent NaCd12 cuboctahedra, edges with twelve CdNa4Cd8 cuboctahedra, faces with four equivalent NaCd12 cuboctahedra, and faces with sixteen CdNa4Cd8 cuboctahedra. There are six shorter (3.22 Å) and two longer (3.26 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to four equivalent Na and eight equivalent Cd atoms to form distorted CdNa4Cd8 cuboctahedra that share corners with four equivalent NaCd12 cuboctahedra, corners with fourteen CdNa4Cd8 cuboctahedra, edges with six equivalent NaCd12 cuboctahedra, edges with twelve equivalent CdNa4Cd8 cuboctahedra, faces with four equivalent NaCd12 cuboctahedra, and faces with sixteen CdNa4Cd8 cuboctahedra.
DOI: 10.17188/1314032
title: Materials Data on ScCdAu2 by Materials Project

description: ScAu2Cd 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 Au atoms. All Sc–Au bond lengths are 2.93 Å. Au is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Cd atoms. All Au–Cd bond lengths are 2.93 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1314033
title: Materials Data on ScBi3 by Materials Project

description: ScBi3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc is bonded to twelve Bi atoms to form ScBi12 cuboctahedra that share corners with four equivalent ScBi12 cuboctahedra, edges with eight equivalent ScBi12 cuboctahedra, edges with sixteen equivalent BiSc4Bi8 cuboctahedra, faces with four equivalent ScBi12 cuboctahedra, and faces with eight equivalent BiSc4Bi8 cuboctahedra. There are four shorter (3.27 Å) and eight longer (3.56 Å) Sc–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to four equivalent Sc and eight Bi atoms to form distorted BiSc4Bi8 cuboctahedra that share corners with twelve equivalent BiSc4Bi8 cuboctahedra, edges with eight equivalent ScBi12 cuboctahedra, edges with eight equivalent BiSc4Bi8 cuboctahedra, faces with four equivalent ScBi12 cuboctahedra, and faces with ten equivalent BiSc4Bi8 cuboctahedra. There are four shorter (3.27 Å) and four longer (3.56 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a square co-planar geometry to four equivalent Sc and eight equivalent Bi atoms.
DOI: 10.17188/1314034
title: Materials Data on Mn3Zn by Materials Project

description: Mn3Zn is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to eight Mn and four equivalent Zn atoms to form MnMn8Zn4 cuboctahedra that share corners with twelve equivalent MnMn8Zn4 cuboctahedra, edges with eight equivalent ZnMn12 cuboctahedra, edges with sixteen MnMn8Zn4 cuboctahedra, faces with four equivalent ZnMn12 cuboctahedra, and faces with fourteen MnMn8Zn4 cuboctahedra. There are four shorter (2.48 Å) and four longer (2.59 Å) Mn–Mn bond lengths. All Mn–Zn bond lengths are 2.59 Å. In the second Mn site, Mn is bonded to eight equivalent Mn and four equivalent Zn atoms to form MnMn8Zn4 cuboctahedra that share corners with four equivalent MnMn8Zn4 cuboctahedra, corners with eight equivalent ZnMn12 cuboctahedra, edges with twenty-four MnMn8Zn4 cuboctahedra, faces with six equivalent ZnMn12 cuboctahedra, and faces with twelve MnMn8Zn4 cuboctahedra. All Mn–Zn bond lengths are 2.48 Å. Zn is bonded to twelve Mn atoms to form ZnMn12 cuboctahedra that share corners with four equivalent ZnMn12 cuboctahedra, corners with eight equivalent MnMn8Zn4 cuboctahedra, edges with eight equivalent ZnMn12 cuboctahedra, edges with sixteen equivalent MnMn8Zn4 cuboctahedra, faces with four equivalent ZnMn12 cuboctahedra, and faces with fourteen MnMn8Zn4 cuboctahedra.
DOI: 10.17188/1314035
title: Materials Data on ScAgO2 by Materials Project

description: ScAgO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent O2- atoms to form edge-sharing ScO6 octahedra. All Sc–O bond lengths are 2.13 Å. Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.10 Å. O2- is bonded to three equivalent Sc3+ and one Ag1+ atom to form a mixture of distorted edge and corner-sharing OSc3Ag tetrahedra.
DOI: 10.17188/1314036
title: Materials Data on LiTl3 by Materials Project

description: LiTl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to twelve equivalent Tl atoms to form LiTl12 cuboctahedra that share corners with twelve equivalent LiTl12 cuboctahedra, edges with twenty-four equivalent TlLi4Tl8 cuboctahedra, faces with six equivalent LiTl12 cuboctahedra, and faces with twelve equivalent TlLi4Tl8 cuboctahedra. All Li–Tl bond lengths are 3.38 Å. Tl is bonded to four equivalent Li and eight equivalent Tl atoms to form distorted TlLi4Tl8 cuboctahedra that share corners with twelve equivalent TlLi4Tl8 cuboctahedra, edges with eight equivalent LiTl12 cuboctahedra, edges with sixteen equivalent TlLi4Tl8 cuboctahedra, faces with four equivalent LiTl12 cuboctahedra, and faces with fourteen equivalent TlLi4Tl8 cuboctahedra. All Tl–Tl bond lengths are 3.38 Å.
DOI: 10.17188/1314037
title: Materials Data on Na by Materials Project

description: Na is alpha Samarium structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to twelve Na atoms to form a mixture of corner, edge, and face-sharing NaNa12 cuboctahedra. There are six shorter (3.70 Å) and six longer (3.76 Å) Na–Na bond lengths. In the second Na site, Na is bonded to twelve Na atoms to form a mixture of corner, edge, and face-sharing NaNa12 cuboctahedra. There are three shorter (3.70 Å) and six longer (3.76 Å) Na–Na bond lengths.
DOI: 10.17188/1314038
title: Materials Data on Sb3Pb by Materials Project

description: PbSb3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pb2+ is bonded to twelve equivalent Sb+0.67- atoms to form a mixture of face and corner-sharing PbSb12 cuboctahedra. There are six shorter (3.39 Å) and six longer (3.55 Å) Pb–Sb bond lengths. Sb+0.67- is bonded in a 12-coordinate geometry to four equivalent Pb2+ and eight equivalent Sb+0.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.28–3.49 Å.
DOI: 10.17188/1314046
title: Materials Data on BaNaP by Materials Project

description: NaBaP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Na1+ is bonded to four P3- atoms to form NaP4 tetrahedra that share corners with six equivalent BaP5 square pyramids, corners with ten equivalent NaP4 tetrahedra, edges with six equivalent BaP5 square pyramids, and edges with two equivalent NaP4 tetrahedra. There are two shorter (3.05 Å) and two longer (3.10 Å) Na–P bond lengths. Ba2+ is bonded to five P3- atoms to form BaP5 square pyramids that share corners with ten equivalent BaP5 square pyramids, corners with six equivalent NaP4 tetrahedra, edges with six equivalent BaP5 square pyramids, and edges with six equivalent NaP4 tetrahedra. There are one shorter (3.30 Å) and four longer (3.37 Å) Ba–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to three equivalent Na1+ and six equivalent Ba2+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to six equivalent Na1+ and three equivalent Ba2+ atoms.
DOI: 10.17188/1314047
title: Materials Data on Sb3Mo by Materials Project

description: MoSb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mo3+ is bonded in a body-centered cubic geometry to fourteen Sb1- atoms. There are eight shorter (3.07 Å) and six longer (3.55 Å) Mo–Sb bond lengths. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a body-centered cubic geometry to four equivalent Mo3+ and four equivalent Sb1- atoms. All Sb–Sb bond lengths are 3.07 Å. In the second Sb1- site, Sb1- is bonded in a distorted body-centered cubic geometry to six equivalent Mo3+ and eight equivalent Sb1- atoms.
DOI: 10.17188/1314048
title: Materials Data on SbSI by Materials Project

description: SbSI crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sb3+ is bonded in a 6-coordinate geometry to three equivalent S2- and three equivalent I1- atoms. There are one shorter (2.51 Å) and two longer (2.72 Å) Sb–S bond lengths. There are a spread of Sb–I bond distances ranging from 3.13–3.61 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ atoms. I1- is bonded in a 2-coordinate geometry to three equivalent Sb3+ atoms.
DOI: 10.17188/1314049
title: Materials Data on Na2CrH2F8 by Materials Project

description: Na2CrH2F8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.39–2.57 Å. Cr4+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.84 Å) and two longer (1.92 Å) Cr–F bond length. H1+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (0.98 Å) and one longer (1.50 Å) H–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Cr4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Cr4+, and one H1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to two equivalent Na1+ and one H1+ atom.
DOI: 10.17188/1314050
title: Materials Data on ScNb by Materials Project

description: ScNb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sc is bonded to six equivalent Sc and six equivalent Nb atoms to form ScSc6Nb6 cuboctahedra that share corners with eighteen equivalent ScSc6Nb6 cuboctahedra, edges with six equivalent ScSc6Nb6 cuboctahedra, edges with twelve equivalent NbSc6Nb6 cuboctahedra, faces with eight equivalent ScSc6Nb6 cuboctahedra, and faces with twelve equivalent NbSc6Nb6 cuboctahedra. All Sc–Sc bond lengths are 3.07 Å. All Sc–Nb bond lengths are 3.09 Å. Nb is bonded to six equivalent Sc and six equivalent Nb atoms to form NbSc6Nb6 cuboctahedra that share corners with eighteen equivalent NbSc6Nb6 cuboctahedra, edges with six equivalent NbSc6Nb6 cuboctahedra, edges with twelve equivalent ScSc6Nb6 cuboctahedra, faces with eight equivalent NbSc6Nb6 cuboctahedra, and faces with twelve equivalent ScSc6Nb6 cuboctahedra. All Nb–Nb bond lengths are 3.07 Å.
DOI: 10.17188/1314051
title: Materials Data on NdTm3 by Materials Project

description: Tm3Nd is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm is bonded to eight equivalent Tm and four equivalent Nd atoms to form TmNd4Tm8 cuboctahedra that share corners with twelve equivalent TmNd4Tm8 cuboctahedra, edges with eight equivalent NdTm12 cuboctahedra, edges with sixteen equivalent TmNd4Tm8 cuboctahedra, faces with four equivalent NdTm12 cuboctahedra, and faces with fourteen equivalent TmNd4Tm8 cuboctahedra. All Tm–Tm bond lengths are 3.54 Å. All Tm–Nd bond lengths are 3.54 Å. Nd is bonded to twelve equivalent Tm atoms to form NdTm12 cuboctahedra that share corners with twelve equivalent NdTm12 cuboctahedra, edges with twenty-four equivalent TmNd4Tm8 cuboctahedra, faces with six equivalent NdTm12 cuboctahedra, and faces with twelve equivalent TmNd4Tm8 cuboctahedra.
DOI: 10.17188/1314052
title: Materials Data on Sm3Ni7B2 by Materials Project

description: Sm3Ni7B2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to two Sm, twelve equivalent Ni, and six B atoms. Both Sm–Sm bond lengths are 3.15 Å. All Sm–Ni bond lengths are 2.95 Å. All Sm–B bond lengths are 2.98 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to one Sm and twelve Ni atoms. There are a spread of Sm–Ni bond distances ranging from 3.01–3.10 Å. In the third Sm site, Sm is bonded in a 12-coordinate geometry to one Sm and twelve Ni atoms. The Sm–Sm bond length is 3.15 Å. There are a spread of Sm–Ni bond distances ranging from 3.01–3.10 Å. In the fourth Sm site, Sm is bonded in a 12-coordinate geometry to one Sm and twelve Ni atoms. There are a spread of Sm–Ni bond distances ranging from 3.01–3.10 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six Sm and six equivalent Ni atoms to form edge-sharing NiSm6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.63 Å. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to five Sm, one Ni, and two B atoms. There are one shorter (2.05 Å) and one longer (2.07 Å) Ni–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Sm and six equivalent Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Sm and six equivalent Ni atoms.
DOI: 10.17188/1314053
title: Materials Data on KLu by Materials Project

description: KLu is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. K is bonded to six equivalent K and six equivalent Lu atoms to form KK6Lu6 cuboctahedra that share corners with eighteen equivalent KK6Lu6 cuboctahedra, edges with six equivalent KK6Lu6 cuboctahedra, edges with twelve equivalent LuK6Lu6 cuboctahedra, faces with eight equivalent KK6Lu6 cuboctahedra, and faces with twelve equivalent LuK6Lu6 cuboctahedra. All K–K bond lengths are 3.59 Å. All K–Lu bond lengths are 4.11 Å. Lu is bonded to six equivalent K and six equivalent Lu atoms to form LuK6Lu6 cuboctahedra that share corners with eighteen equivalent LuK6Lu6 cuboctahedra, edges with six equivalent LuK6Lu6 cuboctahedra, edges with twelve equivalent KK6Lu6 cuboctahedra, faces with eight equivalent LuK6Lu6 cuboctahedra, and faces with twelve equivalent KK6Lu6 cuboctahedra. All Lu–Lu bond lengths are 3.59 Å.
DOI: 10.17188/1314054
title: Materials Data on KLa3 by Materials Project

description: KLa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve La atoms to form KLa12 cuboctahedra that share corners with four equivalent KLa12 cuboctahedra, corners with eight equivalent LaK4La8 cuboctahedra, edges with eight equivalent KLa12 cuboctahedra, edges with sixteen equivalent LaK4La8 cuboctahedra, faces with four equivalent KLa12 cuboctahedra, and faces with fourteen LaK4La8 cuboctahedra. There are four shorter (3.84 Å) and eight longer (3.87 Å) K–La bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to four equivalent K and eight La atoms to form LaK4La8 cuboctahedra that share corners with twelve equivalent LaK4La8 cuboctahedra, edges with eight equivalent KLa12 cuboctahedra, edges with sixteen LaK4La8 cuboctahedra, faces with four equivalent KLa12 cuboctahedra, and faces with fourteen LaK4La8 cuboctahedra. There are four shorter (3.84 Å) and four longer (3.87 Å) La–La bond lengths. In the second La site, La is bonded to four equivalent K and eight equivalent La atoms to form LaK4La8 cuboctahedra that share corners with four equivalent LaK4La8 cuboctahedra, corners with eight equivalent KLa12 cuboctahedra, edges with twenty-four LaK4La8 cuboctahedra, faces with six equivalent KLa12 cuboctahedra, and faces with twelve LaK4La8 cuboctahedra.
DOI: 10.17188/1314055
title: Materials Data on LaNdHg2 by Materials Project

description: NdLaHg2 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 Hg atoms. All Nd–Hg bond lengths are 3.36 Å. La is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All La–Hg bond lengths are 3.36 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Nd and four equivalent La atoms.
DOI: 10.17188/1314056
title: Materials Data on LaMgTl2 by Materials Project

description: MgLaTl2 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 Tl atoms. All Mg–Tl bond lengths are 3.32 Å. La is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All La–Tl bond lengths are 3.32 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent La atoms.
DOI: 10.17188/1314057
title: Materials Data on Mg2SnO4 by Materials Project

description: Mg2SnO4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent SnO4 tetrahedra and edges with six equivalent MgO6 octahedra. All Mg–O bond lengths are 2.10 Å. Sn4+ is bonded to four equivalent O2- atoms to form SnO4 tetrahedra that share corners with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Sn–O bond lengths are 2.00 Å. O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mg2+ and one Sn4+ atom.
DOI: 10.17188/1314058
title: Materials Data on K3Zr by Materials Project

description: K3Zr is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Zr atoms to form a mixture of distorted edge, corner, and face-sharing KK4Zr4 tetrahedra. All K–K bond lengths are 4.04 Å. All K–Zr bond lengths are 4.04 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms. Zr is bonded in a body-centered cubic geometry to eight equivalent K atoms.
DOI: 10.17188/1314059
title: Materials Data on Lu3Al by Materials Project

description: Lu3Al is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to eight equivalent Lu and four equivalent Al atoms to form distorted LuLu8Al4 cuboctahedra that share corners with four equivalent AlLu12 cuboctahedra, corners with fourteen equivalent LuLu8Al4 cuboctahedra, edges with six equivalent AlLu12 cuboctahedra, edges with twelve equivalent LuLu8Al4 cuboctahedra, faces with four equivalent AlLu12 cuboctahedra, and faces with sixteen equivalent LuLu8Al4 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.22–3.43 Å. There are two shorter (3.22 Å) and two longer (3.33 Å) Lu–Al bond lengths. Al is bonded to twelve equivalent Lu atoms to form AlLu12 cuboctahedra that share corners with six equivalent AlLu12 cuboctahedra, corners with twelve equivalent LuLu8Al4 cuboctahedra, edges with eighteen equivalent LuLu8Al4 cuboctahedra, faces with eight equivalent AlLu12 cuboctahedra, and faces with twelve equivalent LuLu8Al4 cuboctahedra.
DOI: 10.17188/1314060
title: Materials Data on KTcO3 by Materials Project

description: KTcO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent TcO6 octahedra. All K–O bond lengths are 2.78 Å. Tc5+ is bonded to six equivalent O2- atoms to form TcO6 octahedra that share corners with six equivalent TcO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tc–O bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Tc5+ atoms.