cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1274450
title: Materials Data on Ca4TiN4 by Materials Project

description: Ca4TiN4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form CaN5 square pyramids that share corners with three equivalent CaN5 square pyramids, a cornercorner with one TiN4 tetrahedra, corners with two equivalent CaN4 trigonal pyramids, edges with five CaN5 square pyramids, and edges with two equivalent TiN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.44–2.59 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.42–2.86 Å. In the third Ca2+ site, Ca2+ is bonded to four N3- atoms to form distorted CaN4 trigonal pyramids that share corners with four CaN5 square pyramids, corners with four equivalent TiN4 tetrahedra, and edges with two equivalent CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.40–2.49 Å. In the fourth Ca2+ site, Ca2+ is bonded to five N3- atoms to form CaN5 square pyramids that share corners with three equivalent CaN5 square pyramids, corners with three equivalent TiN4 tetrahedra, corners with two equivalent CaN4 trigonal pyramids, edges with five CaN5 square pyramids, and an edgeedge with one TiN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.41–2.50 Å. Ti4+ is bonded to four N3- atoms to form TiN4 tetrahedra that share corners with four CaN5 square pyramids, corners with four equivalent CaN4 trigonal pyramids, and edges with three CaN5 square pyramids. There are a spread of Ti–N bond distances ranging from 1.94–1.98 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Ti4+ atom to form a mixture of corner and edge-sharing NCa5Ti octahedra. The corner-sharing octahedra tilt angles range from 6–20°. In the second N3- site, N3- is bonded to five Ca2+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing NCa5Ti octahedra. The corner-sharing octahedra tilt angles range from 6–20°. In the third N3- site, N3- is bonded to five Ca2+ and one Ti4+ atom to form a mixture of corner and edge-sharing NCa5Ti octahedra. The corner-sharing octahedra tilt angles range from 11–16°. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to four Ca2+ and one Ti4+ atom.
DOI: 10.17188/1274451
title: Materials Data on ZrNiSn by Materials Project

description: ZrNiSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to four equivalent Ni and four equivalent Sn atoms. All Zr–Ni bond lengths are 2.80 Å. All Zr–Sn bond lengths are 2.80 Å. Ni is bonded to four equivalent Zr atoms to form NiZr4 tetrahedra that share corners with four equivalent SnZr4 tetrahedra, corners with twelve equivalent NiZr4 tetrahedra, and edges with six equivalent SnZr4 tetrahedra. Sn is bonded to four equivalent Zr atoms to form SnZr4 tetrahedra that share corners with four equivalent NiZr4 tetrahedra, corners with twelve equivalent SnZr4 tetrahedra, and edges with six equivalent NiZr4 tetrahedra.
DOI: 10.17188/1274452
title: Materials Data on Ba(CuP2)2 by Materials Project

description: Ba(CuP2)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent P1- atoms. There are four shorter (3.24 Å) and four longer (3.36 Å) Ba–P bond lengths. Cu1+ is bonded to four equivalent P1- atoms to form edge-sharing CuP4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.37 Å) Cu–P bond lengths. P1- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Cu1+, and two equivalent P1- atoms. There are one shorter (2.19 Å) and one longer (2.34 Å) P–P bond lengths.
DOI: 10.17188/1274453
title: Materials Data on BiPd2Pb by Materials Project

description: Pd2PbBi crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to two Pd, four Pb, and three equivalent Bi atoms. There are one shorter (2.88 Å) and one longer (2.90 Å) Pd–Pd bond lengths. There are two shorter (2.94 Å) and two longer (2.96 Å) Pd–Pb bond lengths. There are a spread of Pd–Bi bond distances ranging from 2.97–3.04 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to three Pd, three Pb, and four equivalent Bi atoms. The Pd–Pd bond length is 3.00 Å. There are two shorter (2.90 Å) and one longer (3.14 Å) Pd–Pb bond lengths. There are two shorter (2.92 Å) and two longer (3.01 Å) Pd–Bi bond lengths. In the third Pd site, Pd is bonded in a 10-coordinate geometry to three Pd, three Pb, and four equivalent Bi atoms. There are a spread of Pd–Pb bond distances ranging from 2.94–3.33 Å. There are two shorter (2.91 Å) and two longer (3.00 Å) Pd–Bi bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 7-coordinate geometry to seven Pd atoms. In the second Pb site, Pb is bonded in a 5-coordinate geometry to seven Pd atoms. Bi is bonded in a 7-coordinate geometry to seven Pd atoms.
DOI: 10.17188/1274454
title: Materials Data on Rb2SbBr6 by Materials Project

description: (Rb)2SbBr6 is alpha bismuth trifluoride-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of sixteen rubidium molecules and eight SbBr6 clusters. In each SbBr6 cluster, Sb2- is bonded in an octahedral geometry to six Br atoms. There are two shorter (2.67 Å) and four longer (2.68 Å) Sb–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one Sb2- atom. In the second Br site, Br is bonded in a single-bond geometry to one Sb2- atom.
DOI: 10.17188/1274455
title: Materials Data on Nb6Tl2VCl18 by Materials Project

description: Tl2VNb6Cl18 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Nb2+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share corners with two equivalent TlCl12 cuboctahedra, a cornercorner with one VCl6 octahedra, corners with four equivalent NbCl5 square pyramids, an edgeedge with one TlCl12 cuboctahedra, and a faceface with one TlCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Nb–Cl bond distances ranging from 2.47–2.69 Å. V4+ is bonded to six equivalent Cl1- atoms to form VCl6 octahedra that share corners with six equivalent TlCl12 cuboctahedra and corners with six equivalent NbCl5 square pyramids. All V–Cl bond lengths are 2.55 Å. Tl1+ is bonded to twelve Cl1- atoms to form TlCl12 cuboctahedra that share corners with three equivalent VCl6 octahedra, corners with six equivalent NbCl5 square pyramids, edges with three equivalent TlCl12 cuboctahedra, edges with three equivalent NbCl5 square pyramids, and faces with three equivalent NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Tl–Cl bond distances ranging from 3.47–3.56 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb2+ and one Tl1+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb2+ and two equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Nb2+, one V4+, and one Tl1+ atom.
DOI: 10.17188/1274456
title: Materials Data on NbCl5 by Materials Project

description: NbCl5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two NbCl5 clusters. Nb5+ is bonded to six Cl1- atoms to form edge-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.28–2.60 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.
DOI: 10.17188/1274457
title: Materials Data on La3CBr5 by Materials Project

description: La3CBr5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to one C4- and six Br1- atoms. The La–C bond length is 2.31 Å. There are a spread of La–Br bond distances ranging from 2.99–3.49 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to one C4- and seven Br1- atoms. The La–C bond length is 2.32 Å. There are a spread of La–Br bond distances ranging from 3.16–3.31 Å. In the third La3+ site, La3+ is bonded in a 2-coordinate geometry to two equivalent C4- and six Br1- atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) La–C bond lengths. There are a spread of La–Br bond distances ranging from 3.16–3.47 Å. C4- is bonded to four La3+ atoms to form CLa4 tetrahedra that share corners with five BrLa4 tetrahedra and an edgeedge with one CLa4 tetrahedra. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four La3+ atoms to form distorted BrLa4 tetrahedra that share corners with six equivalent CLa4 tetrahedra and an edgeedge with one BrLa4 tetrahedra. In the second Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three La3+ atoms. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the sixth Br1- site, Br1- is bonded to four La3+ atoms to form BrLa4 tetrahedra that share corners with four equivalent CLa4 tetrahedra and an edgeedge with one BrLa4 tetrahedra. In the seventh Br1- site, Br1- is bonded in a 4-coordinate geometry to four La3+ atoms.
DOI: 10.17188/1274458
title: Materials Data on Nd23Mg4Rh7 by Materials Project

description: Mg4Nd23Rh7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and nine Nd atoms to form face-sharing MgNd9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.16 Å. There are a spread of Mg–Nd bond distances ranging from 3.44–3.70 Å. In the second Mg site, Mg is bonded to three Mg and nine Nd atoms to form a mixture of face and corner-sharing MgNd9Mg3 cuboctahedra. Both Mg–Mg bond lengths are 3.21 Å. There are a spread of Mg–Nd bond distances ranging from 3.43–3.71 Å. There are nine inequivalent Nd sites. In the first Nd site, Nd is bonded in a 4-coordinate geometry to two equivalent Mg and two Rh atoms. There are one shorter (3.53 Å) and one longer (3.65 Å) Nd–Rh bond lengths. In the second Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Rh atoms. All Nd–Rh bond lengths are 2.90 Å. In the third Nd site, Nd is bonded in a distorted water-like geometry to one Mg and four Rh atoms. There are two shorter (2.88 Å) and two longer (3.61 Å) Nd–Rh bond lengths. In the fourth Nd site, Nd is bonded in a bent 150 degrees geometry to two equivalent Mg and two Rh atoms. There are one shorter (2.85 Å) and one longer (2.91 Å) Nd–Rh bond lengths. In the fifth Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two Mg and two equivalent Rh atoms. Both Nd–Rh bond lengths are 2.91 Å. In the sixth Nd site, Nd is bonded in a 3-coordinate geometry to one Mg and two equivalent Rh atoms. Both Nd–Rh bond lengths are 3.64 Å. In the seventh Nd site, Nd is bonded in a distorted T-shaped geometry to three Rh atoms. There are two shorter (2.97 Å) and one longer (3.03 Å) Nd–Rh bond lengths. In the eighth Nd site, Nd is bonded in a 3-coordinate geometry to three Mg and three Rh atoms. There are two shorter (2.90 Å) and one longer (2.91 Å) Nd–Rh bond lengths. In the ninth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Nd–Rh bond lengths are 2.94 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to nine Nd atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to nine Nd atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to eight Nd atoms.
DOI: 10.17188/1274460
title: Materials Data on Mo15Se19 by Materials Project

description: Mo15Se19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Mo+2.53+ sites. In the first Mo+2.53+ site, Mo+2.53+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.55 Å) and two longer (2.60 Å) Mo–Se bond lengths. In the second Mo+2.53+ site, Mo+2.53+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.64 Å. In the third Mo+2.53+ site, Mo+2.53+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.73 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Mo+2.53+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the third Se2- site, Se2- is bonded in a 9-coordinate geometry to three equivalent Mo+2.53+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms.
DOI: 10.17188/1274461
title: Materials Data on In3SnI5 by Materials Project

description: In3SnI5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a 5-coordinate geometry to six I1- atoms. There are a spread of In–I bond distances ranging from 3.47–3.76 Å. In the second In1+ site, In1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of In–I bond distances ranging from 3.36–3.56 Å. In the third In1+ site, In1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of In–I bond distances ranging from 3.48–3.71 Å. Sn2+ is bonded to six I1- atoms to form edge-sharing SnI6 octahedra. There are a spread of Sn–I bond distances ranging from 3.08–3.42 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to three In1+ and two equivalent Sn2+ atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to five In1+ and one Sn2+ atom. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three In1+ and one Sn2+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two In1+ and one Sn2+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to three In1+ and one Sn2+ atom.
DOI: 10.17188/1274462
title: Materials Data on Cu10Sn3 by Materials Project

description: Cu10Sn3 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted q6 geometry to eight Cu and three Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.58–2.74 Å. All Cu–Sn bond lengths are 2.80 Å. In the second Cu site, Cu is bonded to eight Cu and four Sn atoms to form distorted CuCu8Sn4 cuboctahedra that share corners with ten CuCu6Sn6 cuboctahedra, edges with nine CuCu8Sn4 cuboctahedra, and faces with twelve CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.57–2.86 Å. There are a spread of Cu–Sn bond distances ranging from 2.66–2.92 Å. In the third Cu site, Cu is bonded to six Cu and six Sn atoms to form a mixture of edge, face, and corner-sharing CuCu6Sn6 cuboctahedra. All Cu–Cu bond lengths are 2.63 Å. There are three shorter (2.95 Å) and three longer (3.04 Å) Cu–Sn bond lengths. In the fourth Cu site, Cu is bonded in a 11-coordinate geometry to eight Cu and three Sn atoms. There are one shorter (2.59 Å) and three longer (2.62 Å) Cu–Cu bond lengths. All Cu–Sn bond lengths are 2.69 Å. In the fifth Cu site, Cu is bonded to eight Cu and four Sn atoms to form a mixture of distorted edge, face, and corner-sharing CuCu8Sn4 cuboctahedra. The Cu–Cu bond length is 2.60 Å. There are a spread of Cu–Sn bond distances ranging from 2.66–2.93 Å. In the sixth Cu site, Cu is bonded in a distorted q6 geometry to eight Cu and three Sn atoms. All Cu–Sn bond lengths are 2.80 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to thirteen Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to thirteen Cu atoms.
DOI: 10.17188/1274463
title: Materials Data on Sm2(CN2)3 by Materials Project

description: Sm2(CN2)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sm–N bond distances ranging from 2.41–2.58 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.22 Å) and one longer (1.25 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.23 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one C4+ atom. In the second N3- site, N3- is bonded to three equivalent Sm3+ and one C4+ atom to form a mixture of distorted edge and corner-sharing NSm3C tetrahedra. In the third N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one C4+ atom.
DOI: 10.17188/1274464
title: Materials Data on SrCdBi2 by Materials Project

description: SrCdBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.51 Å) and four longer (3.56 Å) Sr–Bi bond lengths. In the second Sr site, Sr is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.51 Å) and four longer (3.56 Å) Sr–Bi bond lengths. Cd is bonded to four Bi atoms to form a mixture of distorted edge and corner-sharing CdBi4 cuboctahedra. All Cd–Bi bond lengths are 3.10 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Cd atoms. In the second Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.32 Å. In the third Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Cd atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.32 Å. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Bi atoms.
DOI: 10.6084/m9.figshare.13667387
title: PROCON datasets for Defect Estimation

description: Abstract: An important issue faced during software development is to identify defects and the properties of those defects, if found, in a given source file. Determining defectiveness of source code assumes significance due to its implications on software development andmaintenance cost. <br>Programming decisions made by a constructing the software affect the software quality. We develop a Defect Estimator for Source Code (DESCo) for determining the defectiveness of source code by analyzing the programming decisions employed in constructing it. This intuition of determining the defectiveness of source code by analyzing the constituent programming decisions forms the motivation of PROgramming CONstruct (PROCON) metrics.The language-specific PROCON datasets were created by processing 30400+ source files from 20+ GitHub repositories. The source files were written in four popular programming languages, viz. C, C++, Java, and Python.<br>DESCo system when trained on PROCON datasets outperforms one of the state-of-the-art methods with an improvement of 44.9%. When compared with the PROMISE repository's CK's metrics dataset, DESCo-PROCON combination achieves an improvement of 29.9%. We validated the correctness of our system, by compared the performance of 12 different ML algorithms with 50+ different combinations of their key parameters. Our system achieves the best results with SVM technique with a mean accuracy measure of 80.8%.Complete details: https://dl.acm.org/doi/abs/10.1145/3384517<br>
DOI: 10.17188/1274465
title: Materials Data on As4C3 by Materials Project

description: C3As4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. C4+ is bonded to four equivalent As3- atoms to form corner-sharing CAs4 tetrahedra. All C–As bond lengths are 2.06 Å. As3- is bonded in a trigonal non-coplanar geometry to three equivalent C4+ atoms.
DOI: 10.17188/1274466
title: Materials Data on Pr2Ni2I by Materials Project

description: Pr2INi2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded in a 9-coordinate geometry to six equivalent Ni and three equivalent I atoms. There are three shorter (2.99 Å) and three longer (3.01 Å) Pr–Ni bond lengths. All Pr–I bond lengths are 3.46 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.36 Å. I is bonded in a 6-coordinate geometry to six equivalent Pr atoms.
DOI: 10.17188/1274468
title: Materials Data on Er(CoB)2 by Materials Project

description: Er(CoB)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er3+ is bonded in a body-centered cubic geometry to eight equivalent B3- atoms. All Er–B bond lengths are 2.84 Å. Co+1.50+ is bonded to four equivalent B3- atoms to form a mixture of corner and edge-sharing CoB4 tetrahedra. All Co–B bond lengths are 2.01 Å. B3- is bonded in a 4-coordinate geometry to four equivalent Er3+ and four equivalent Co+1.50+ atoms.
DOI: 10.17188/1274470
title: Materials Data on Ba6Mg23 by Materials Project

description: Mg23Ba6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve Mg atoms. There are a spread of Ba–Mg bond distances ranging from 3.65–3.85 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted q6 geometry to three equivalent Ba and seven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.25–3.31 Å. In the second Mg site, Mg is bonded in a distorted q6 geometry to three equivalent Ba and nine Mg atoms. There are three shorter (3.12 Å) and three longer (3.17 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to four equivalent Ba and eight Mg atoms to form a mixture of face and corner-sharing MgBa4Mg8 cuboctahedra. In the fourth Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.