cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1186103
title: Materials Data on NdBPd3 by Materials Project

description: NdPd3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd is bonded to twelve equivalent Pd atoms to form NdPd12 cuboctahedra that share corners with twelve equivalent NdPd12 cuboctahedra, faces with six equivalent NdPd12 cuboctahedra, and faces with eight equivalent BPd6 octahedra. All Nd–Pd bond lengths are 3.10 Å. Pd is bonded to four equivalent Nd and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing PdNd4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Pd–B bond lengths are 2.19 Å. B is bonded to six equivalent Pd atoms to form BPd6 octahedra that share corners with six equivalent BPd6 octahedra and faces with eight equivalent NdPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1186104
title: Materials Data on Ni21(B3Sb)2 by Materials Project

description: Ni(Ni10B3Sb)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four nickel molecules and one Ni10B3Sb framework. In the Ni10B3Sb framework, there are two inequivalent Ni+1.14+ sites. In the first Ni+1.14+ site, Ni+1.14+ is bonded in a bent 150 degrees geometry to two equivalent B3- atoms. Both Ni–B bond lengths are 2.09 Å. In the second Ni+1.14+ site, Ni+1.14+ is bonded to three equivalent B3- and one Sb3- atom to form a mixture of edge and corner-sharing NiB3Sb tetrahedra. All Ni–B bond lengths are 2.10 Å. The Ni–Sb bond length is 2.46 Å. B3- is bonded in a 8-coordinate geometry to eight Ni+1.14+ atoms. Sb3- is bonded in a distorted tetrahedral geometry to four equivalent Ni+1.14+ atoms.
DOI: 10.17188/1186105
title: Materials Data on Tb(Ni2B)6 by Materials Project

description: Tb(Ni2B)6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Tb3+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Tb–B bond distances ranging from 2.99–3.29 Å. There are seven inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of distorted edge and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.02–2.10 Å. In the second Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of edge and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.02–2.09 Å. In the third Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are two shorter (2.10 Å) and one longer (2.17 Å) Ni–B bond lengths. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.14 Å. In the fifth Ni+1.25+ site, Ni+1.25+ is bonded in a T-shaped geometry to three B3- atoms. There are two shorter (1.99 Å) and one longer (2.08 Å) Ni–B bond lengths. In the sixth Ni+1.25+ site, Ni+1.25+ is bonded in a T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.09 Å. In the seventh Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of edge and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 1.98–2.09 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 7-coordinate geometry to one Tb3+ and seven Ni+1.25+ atoms. In the second B3- site, B3- is bonded in a 7-coordinate geometry to one Tb3+ and seven Ni+1.25+ atoms. In the third B3- site, B3- is bonded in a 7-coordinate geometry to one Tb3+ and seven Ni+1.25+ atoms. In the fourth B3- site, B3- is bonded in a 7-coordinate geometry to one Tb3+ and seven Ni+1.25+ atoms.
DOI: 10.17188/1186106
title: Materials Data on SbIr by Materials Project

description: IrSb is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ir3+ is bonded to six equivalent Sb3- atoms to form a mixture of corner, edge, and face-sharing IrSb6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ir–Sb bond lengths are 2.73 Å. Sb3- is bonded in a 6-coordinate geometry to six equivalent Ir3+ atoms.
DOI: 10.17188/1186107
title: Materials Data on V5SiB2 by Materials Project

description: V5SiB2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to three equivalent B3- and two equivalent Si4- atoms to form distorted VSi2B3 trigonal bipyramids that share corners with four equivalent VSi2B4 octahedra, corners with twelve equivalent VSi2B3 trigonal bipyramids, edges with seven equivalent VSi2B3 trigonal bipyramids, faces with two equivalent VSi2B4 octahedra, and a faceface with one VSi2B3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–60°. There are two shorter (2.23 Å) and one longer (2.30 Å) V–B bond lengths. Both V–Si bond lengths are 2.47 Å. In the second V2+ site, V2+ is bonded to four equivalent B3- and two equivalent Si4- atoms to form distorted VSi2B4 octahedra that share corners with six equivalent VSi2B4 octahedra, corners with sixteen equivalent VSi2B3 trigonal bipyramids, and faces with eight equivalent VSi2B3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–57°. All V–B bond lengths are 2.32 Å. Both V–Si bond lengths are 2.69 Å. B3- is bonded in a 9-coordinate geometry to eight V2+ and one B3- atom. The B–B bond length is 1.88 Å. Si4- is bonded in a 10-coordinate geometry to ten V2+ atoms.
DOI: 10.17188/1186108
title: Materials Data on ThGe2 by Materials Project

description: ThGe2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Th is bonded to twelve equivalent Ge atoms to form a mixture of distorted edge and face-sharing ThGe12 cuboctahedra. There are eight shorter (3.18 Å) and four longer (3.51 Å) Th–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Ge atoms. There are two shorter (2.54 Å) and one longer (2.69 Å) Ge–Ge bond lengths.
DOI: 10.17188/1186660
title: Materials Data on TmNi4B by Materials Project

description: TmNi4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Tm–Ni bond lengths are 2.86 Å. All Tm–B bond lengths are 2.85 Å. In the second Tm site, Tm is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Tm–Ni bond lengths are 2.85 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Tm, two equivalent Ni, and two equivalent B atoms. Both Ni–Ni bond lengths are 2.47 Å. Both Ni–B bond lengths are 2.03 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tm and nine Ni atoms. All Ni–Ni bond lengths are 2.85 Å. B is bonded in a 6-coordinate geometry to three equivalent Tm and six equivalent Ni atoms.
DOI: 10.17188/1186661
title: Materials Data on U2(Ni7B2)3 by Materials Project

description: U2Ni21B6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. U is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. All U–Ni bond lengths are 2.49 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two equivalent B atoms. The Ni–Ni bond length is 2.56 Å. Both Ni–B bond lengths are 2.07 Å. In the second Ni site, Ni is bonded to one U and three equivalent B atoms to form a mixture of distorted corner and edge-sharing NiUB3 tetrahedra. All Ni–B bond lengths are 2.14 Å. In the third Ni site, Ni is bonded in a cuboctahedral geometry to twelve equivalent Ni atoms. B is bonded in a 8-coordinate geometry to eight Ni atoms.
DOI: 10.17188/1186662
title: Materials Data on Zn3(Ni10B3)2 by Materials Project

description: Zn3(Ni10B3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to one Zn and two equivalent B atoms. The Ni–Zn bond length is 2.51 Å. Both Ni–B bond lengths are 2.09 Å. In the second Ni site, Ni is bonded to one Zn and three equivalent B atoms to form a mixture of distorted edge and corner-sharing NiZnB3 tetrahedra. The Ni–Zn bond length is 2.42 Å. All Ni–B bond lengths are 2.07 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. In the second Zn site, Zn is bonded in a cuboctahedral geometry to twelve equivalent Ni atoms. B is bonded in a 8-coordinate geometry to eight Ni atoms.
DOI: 10.17188/1186663
title: Materials Data on UB2Os3 by Materials Project

description: UOs3B2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. U6+ is bonded to twelve Os2- atoms to form UOs12 cuboctahedra that share corners with twelve equivalent UOs12 cuboctahedra, edges with six equivalent UOs12 cuboctahedra, edges with twelve equivalent BOs6 pentagonal pyramids, faces with two equivalent UOs12 cuboctahedra, and faces with six equivalent BOs6 pentagonal pyramids. There are four shorter (3.15 Å) and eight longer (3.16 Å) U–Os bond lengths. There are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a distorted square co-planar geometry to four equivalent U6+ and four equivalent B atoms. All Os–B bond lengths are 2.19 Å. In the second Os2- site, Os2- is bonded in a distorted square co-planar geometry to four equivalent U6+ and four equivalent B atoms. All Os–B bond lengths are 2.19 Å. B is bonded to six Os2- atoms to form distorted BOs6 pentagonal pyramids that share corners with six equivalent BOs6 pentagonal pyramids, edges with six equivalent UOs12 cuboctahedra, edges with three equivalent BOs6 pentagonal pyramids, faces with three equivalent UOs12 cuboctahedra, and faces with two equivalent BOs6 pentagonal pyramids.
DOI: 10.17188/1186664
title: Materials Data on Sc3BPb by Materials Project

description: PbBSc3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded in a distorted linear geometry to two equivalent B and four equivalent Pb atoms. Both Sc–B bond lengths are 2.34 Å. All Sc–Pb bond lengths are 3.32 Å. B is bonded to six equivalent Sc atoms to form BSc6 octahedra that share corners with six equivalent BSc6 octahedra and faces with eight equivalent PbSc12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Pb is bonded to twelve equivalent Sc atoms to form PbSc12 cuboctahedra that share corners with twelve equivalent PbSc12 cuboctahedra, faces with six equivalent PbSc12 cuboctahedra, and faces with eight equivalent BSc6 octahedra.
DOI: 10.17188/1186665
title: Materials Data on TmBPd3 by Materials Project

description: TmPd3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Pd atoms to form TmPd12 cuboctahedra that share corners with twelve equivalent TmPd12 cuboctahedra, faces with six equivalent TmPd12 cuboctahedra, and faces with eight equivalent BPd6 octahedra. All Tm–Pd bond lengths are 3.04 Å. Pd is bonded to four equivalent Tm and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing PdTm4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Pd–B bond lengths are 2.15 Å. B is bonded to six equivalent Pd atoms to form BPd6 octahedra that share corners with six equivalent BPd6 octahedra and faces with eight equivalent TmPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1186666
title: Materials Data on YbBPd3 by Materials Project

description: YbPd3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb is bonded to twelve equivalent Pd atoms to form YbPd12 cuboctahedra that share corners with twelve equivalent YbPd12 cuboctahedra, faces with six equivalent YbPd12 cuboctahedra, and faces with eight equivalent BPd6 octahedra. All Yb–Pd bond lengths are 3.03 Å. Pd is bonded to four equivalent Yb and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing PdYb4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Pd–B bond lengths are 2.14 Å. B is bonded to six equivalent Pd atoms to form BPd6 octahedra that share corners with six equivalent BPd6 octahedra and faces with eight equivalent YbPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1186667
title: Materials Data on Ti2ReB2 by Materials Project

description: Ti2ReB2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ti is bonded in a 6-coordinate geometry to four equivalent Re and six equivalent B atoms. All Ti–Re bond lengths are 2.70 Å. There are four shorter (2.38 Å) and two longer (2.39 Å) Ti–B bond lengths. Re is bonded to eight equivalent Ti and four equivalent B atoms to form a mixture of face and corner-sharing ReTi8B4 cuboctahedra. All Re–B bond lengths are 2.42 Å. B is bonded in a 9-coordinate geometry to six equivalent Ti, two equivalent Re, and one B atom. The B–B bond length is 1.82 Å.
DOI: 10.17188/1186668
title: Materials Data on UB2Ru3 by Materials Project

description: URu3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to two equivalent U, twelve equivalent Ru, and six equivalent B atoms. Both U–U bond lengths are 2.97 Å. All U–Ru bond lengths are 3.13 Å. All U–B bond lengths are 3.19 Å. Ru is bonded in a distorted square co-planar geometry to four equivalent U and four equivalent B atoms. All Ru–B bond lengths are 2.18 Å. B is bonded in a 6-coordinate geometry to three equivalent U and six equivalent Ru atoms.
DOI: 10.17188/1186669
title: Materials Data on Y(BRu)4 by Materials Project

description: Y(RuB)4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Y3+ is bonded in a 12-coordinate geometry to twelve equivalent B3- atoms. There are a spread of Y–B bond distances ranging from 2.97–3.22 Å. Ru+2.25+ is bonded to five equivalent B3- atoms to form a mixture of distorted edge and corner-sharing RuB5 trigonal bipyramids. There are a spread of Ru–B bond distances ranging from 2.15–2.29 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Y3+, five equivalent Ru+2.25+, and one B3- atom. The B–B bond length is 1.80 Å.
DOI: 10.17188/1186670
title: Materials Data on Sc3SnB by Materials Project

description: SnBSc3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded in a distorted linear geometry to two equivalent B and four equivalent Sn atoms. Both Sc–B bond lengths are 2.33 Å. All Sc–Sn bond lengths are 3.29 Å. B is bonded to six equivalent Sc atoms to form BSc6 octahedra that share corners with six equivalent BSc6 octahedra and faces with eight equivalent SnSc12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Sn is bonded to twelve equivalent Sc atoms to form SnSc12 cuboctahedra that share corners with twelve equivalent SnSc12 cuboctahedra, faces with six equivalent SnSc12 cuboctahedra, and faces with eight equivalent BSc6 octahedra.
DOI: 10.17188/1186671
title: Materials Data on ZrMn2 by Materials Project

description: ZrMn2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr and twelve Mn atoms. There are three shorter (3.04 Å) and one longer (3.07 Å) Zr–Zr bond lengths. There are nine shorter (2.90 Å) and three longer (2.95 Å) Zr–Mn bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent Zr and six equivalent Mn atoms to form a mixture of corner, edge, and face-sharing MnZr6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.52 Å. In the second Mn site, Mn is bonded to six equivalent Zr and six Mn atoms to form a mixture of corner, edge, and face-sharing MnZr6Mn6 cuboctahedra. There are two shorter (2.42 Å) and two longer (2.51 Å) Mn–Mn bond lengths.
DOI: 10.17188/1186672
title: Materials Data on Sc3TlB by Materials Project

description: Sc3TlB is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded in a linear geometry to four equivalent Tl and two equivalent B atoms. All Sc–Tl bond lengths are 3.32 Å. Both Sc–B bond lengths are 2.35 Å. Tl is bonded to twelve equivalent Sc atoms to form TlSc12 cuboctahedra that share corners with twelve equivalent TlSc12 cuboctahedra, faces with six equivalent TlSc12 cuboctahedra, and faces with eight equivalent BSc6 octahedra. B is bonded to six equivalent Sc atoms to form BSc6 octahedra that share corners with six equivalent BSc6 octahedra and faces with eight equivalent TlSc12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1186673
title: Materials Data on SmB2 by Materials Project

description: SmB2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sm is bonded to twelve equivalent B atoms to form a mixture of edge and face-sharing SmB12 cuboctahedra. All Sm–B bond lengths are 2.79 Å. B is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent B atoms. All B–B bond lengths are 1.92 Å.
DOI: 10.17188/1186674
title: Materials Data on Ta3B4 by Materials Project

description: Ta3B4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to twelve B3- atoms to form a mixture of edge and face-sharing TaB12 cuboctahedra. There are eight shorter (2.46 Å) and four longer (2.50 Å) Ta–B bond lengths. In the second Ta4+ site, Ta4+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ta–B bond distances ranging from 2.37–2.55 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to seven Ta4+ and two equivalent B3- atoms. Both B–B bond lengths are 1.85 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to six Ta4+ and three B3- atoms. The B–B bond length is 1.81 Å.
DOI: 10.17188/1186675
title: Materials Data on TiB by Materials Project

description: TiB is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti3+ is bonded to four equivalent B3- atoms to form corner-sharing TiB4 tetrahedra. All Ti–B bond lengths are 2.15 Å. B3- is bonded to four equivalent Ti3+ atoms to form corner-sharing BTi4 tetrahedra.
DOI: 10.17188/1186676
title: Materials Data on B2W by Materials Project

description: WB2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. W6+ is bonded to twelve equivalent B3- atoms to form a mixture of edge and face-sharing WB12 cuboctahedra. All W–B bond lengths are 2.43 Å. B3- is bonded in a 3-coordinate geometry to six equivalent W6+ and three equivalent B3- atoms. All B–B bond lengths are 1.74 Å.
DOI: 10.17188/1186677
title: Materials Data on YbB2 by Materials Project

description: YbB2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Yb is bonded to twelve equivalent B atoms to form a mixture of face and edge-sharing YbB12 cuboctahedra. All Yb–B bond lengths are 2.73 Å. B is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent B atoms. All B–B bond lengths are 1.85 Å.
DOI: 10.17188/1186678
title: Materials Data on InSb by Materials Project

description: InSb is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. In3+ is bonded in a body-centered cubic geometry to eight equivalent Sb3- atoms. All In–Sb bond lengths are 3.30 Å. Sb3- is bonded in a body-centered cubic geometry to eight equivalent In3+ atoms.
DOI: 10.17188/1186679
title: Materials Data on InSb by Materials Project

description: InSb is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. In3+ is bonded to six equivalent Sb3- atoms to form a mixture of corner and edge-sharing InSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–Sb bond lengths are 3.07 Å. Sb3- is bonded to six equivalent In3+ atoms to form a mixture of corner and edge-sharing SbIn6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1186680
title: Materials Data on ZrMn2 by Materials Project

description: ZrMn2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are three shorter (3.04 Å) and one longer (3.05 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are three shorter (3.04 Å) and one longer (3.05 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. All Zr–Zr bond lengths are 3.04 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. All Zr–Zr bond lengths are 3.04 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. The Zr–Zr bond length is 3.06 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.94 Å. In the sixth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. The Zr–Zr bond length is 3.06 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.94 Å. In the seventh Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are a spread of Zr–Mn bond distances ranging from 2.90–2.94 Å. In the eighth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are a spread of Zr–Mn bond distances ranging from 2.90–2.94 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Zr and six Mn atoms to form a mixture of edge, face, and corner-sharing MnZr6Mn6 cuboctahedra. There are three shorter (2.50 Å) and three longer (2.51 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to six Zr and six Mn atoms to form a mixture of edge, face, and corner-sharing MnZr6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.47 Å. In the third Mn site, Mn is bonded to six Zr and six Mn atoms to form a mixture of edge, face, and corner-sharing MnZr6Mn6 cuboctahedra. There are two shorter (2.43 Å) and two longer (2.51 Å) Mn–Mn bond lengths.