cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1193105
title: Materials Data on Ba3AlSb3 by Materials Project

description: Ba3AlSb3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form distorted BaSb6 octahedra that share corners with five equivalent BaSb6 octahedra, corners with four equivalent AlSb4 tetrahedra, edges with eight equivalent BaSb6 octahedra, and a faceface with one AlSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–25°. There are a spread of Ba–Sb bond distances ranging from 3.56–3.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ba–Sb bond distances ranging from 3.53–3.83 Å. Al3+ is bonded to four Sb3- atoms to form AlSb4 tetrahedra that share corners with eight equivalent BaSb6 octahedra, an edgeedge with one AlSb4 tetrahedra, and faces with two equivalent BaSb6 octahedra. The corner-sharing octahedra tilt angles range from 37–54°. There are two shorter (2.75 Å) and two longer (2.76 Å) Al–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Ba2+ and one Al3+ atom. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ba2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1193106
title: Materials Data on Rb7NbAs4 by Materials Project

description: Rb7NbAs4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to three As3- atoms. There are two shorter (3.57 Å) and one longer (3.64 Å) Rb–As bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Rb–As bond distances ranging from 3.40–3.69 Å. In the third Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three As3- atoms. There are one shorter (3.43 Å) and two longer (3.48 Å) Rb–As bond lengths. In the fourth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to four As3- atoms. There are a spread of Rb–As bond distances ranging from 3.60–3.86 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Rb–As bond distances ranging from 3.34–3.68 Å. Nb5+ is bonded in a tetrahedral geometry to four As3- atoms. There are a spread of Nb–As bond distances ranging from 2.52–2.57 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to five Rb1+ and one Nb5+ atom. In the second As3- site, As3- is bonded in a 1-coordinate geometry to seven Rb1+ and one Nb5+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to seven Rb1+ and one Nb5+ atom.
DOI: 10.17188/1193107
title: Materials Data on Sr3CuRhO6 by Materials Project

description: Sr3CuRhO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.87 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.85 Å. Rh4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Rh–O bond distances ranging from 2.04–2.06 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Rh4+, and one Cu2+ atom. In the second O2- site, O2- is bonded to four Sr2+ and one Rh4+ atom to form a mixture of distorted edge and corner-sharing OSr4Rh square pyramids. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Rh4+, and one Cu2+ atom.
DOI: 10.17188/1193108
title: Materials Data on Ba2MnS3 by Materials Project

description: Ba2MnS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with three equivalent BaS7 pentagonal bipyramids, corners with four equivalent MnS4 tetrahedra, edges with eleven BaS7 pentagonal bipyramids, and edges with three equivalent MnS4 tetrahedra. There are a spread of Ba–S bond distances ranging from 3.13–3.39 Å. In the second Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with seven BaS7 pentagonal bipyramids, edges with seven BaS7 pentagonal bipyramids, edges with four equivalent MnS4 tetrahedra, and faces with two equivalent BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.19–3.29 Å. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with four equivalent BaS7 pentagonal bipyramids, corners with two equivalent MnS4 tetrahedra, and edges with seven BaS7 pentagonal bipyramids. There are a spread of Mn–S bond distances ranging from 2.38–2.50 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Mn2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Mn2+ atom. In the third S2- site, S2- is bonded to five Ba2+ and one Mn2+ atom to form a mixture of distorted corner and edge-sharing SBa5Mn octahedra. The corner-sharing octahedral tilt angles are 22°.
DOI: 10.17188/1193109
title: Materials Data on K3Na2SnAs3 by Materials Project

description: K3Na2SnAs3 is Matlockite-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.42–3.77 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.45–3.89 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with two equivalent NaAs4 tetrahedra, corners with two equivalent SnAs4 tetrahedra, edges with two NaAs4 tetrahedra, and edges with two equivalent SnAs4 tetrahedra. There are two shorter (2.99 Å) and two longer (3.02 Å) Na–As bond lengths. In the second Na1+ site, Na1+ is bonded to four equivalent As3- atoms to form NaAs4 tetrahedra that share corners with two equivalent NaAs4 tetrahedra, corners with two equivalent SnAs4 tetrahedra, an edgeedge with one SnAs4 tetrahedra, and edges with three NaAs4 tetrahedra. There are two shorter (3.00 Å) and two longer (3.09 Å) Na–As bond lengths. Sn4+ is bonded to four As3- atoms to form SnAs4 tetrahedra that share corners with four NaAs4 tetrahedra, an edgeedge with one SnAs4 tetrahedra, and edges with three NaAs4 tetrahedra. There are two shorter (2.68 Å) and two longer (2.75 Å) Sn–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to five K1+, three Na1+, and one Sn4+ atom. In the second As3- site, As3- is bonded in a 9-coordinate geometry to five K1+, two equivalent Na1+, and two equivalent Sn4+ atoms.
DOI: 10.17188/1193110
title: Materials Data on K2ZrO3 by Materials Project

description: K2ZrO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.04 Å. Zr4+ is bonded to five O2- atoms to form distorted edge-sharing ZrO5 trigonal bipyramids. There are a spread of Zr–O bond distances ranging from 1.93–2.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Zr4+ atom.
DOI: 10.17188/1193111
title: Materials Data on CaBe13 by Materials Project

description: CaBe13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. Ca is bonded in a 1-coordinate geometry to twenty-four equivalent Be atoms. All Ca–Be bond lengths are 3.02 Å. There are two inequivalent Be sites. In the first Be site, Be is bonded to twelve equivalent Be atoms to form a mixture of face and corner-sharing BeBe12 cuboctahedra. All Be–Be bond lengths are 2.14 Å. In the second Be site, Be is bonded to two equivalent Ca and ten Be atoms to form distorted BeCa2Be10 cuboctahedra that share corners with twenty-eight BeBe12 cuboctahedra, edges with eight equivalent BeCa2Be10 cuboctahedra, and faces with twenty-five BeBe12 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.21–2.29 Å.
DOI: 10.17188/1193112
title: Materials Data on Lu(FeGe)6 by Materials Project

description: Lu(FeGe)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Fe and eight Ge atoms to form distorted face-sharing LuFe12Ge8 hexagonal bipyramids. All Lu–Fe bond lengths are 3.26 Å. There are two shorter (2.81 Å) and six longer (2.94 Å) Lu–Ge bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent Lu, four equivalent Fe, and six Ge atoms. All Fe–Fe bond lengths are 2.55 Å. There are four shorter (2.51 Å) and two longer (2.66 Å) Fe–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to one Lu, six equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Fe atoms. In the third Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Lu and six equivalent Fe atoms.
DOI: 10.17188/1193113
title: Materials Data on KEr3F10 by Materials Project

description: KEr3F10 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to sixteen F1- atoms to form distorted edge-sharing KF16 tetrahedra. There are four shorter (2.77 Å) and twelve longer (3.21 Å) K–F bond lengths. Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.20 Å) and four longer (2.36 Å) Er–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two equivalent Er3+ atoms. In the second F1- site, F1- is bonded to one K1+ and three equivalent Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra.
DOI: 10.17188/1193114
title: Materials Data on RbAlPdF6 by Materials Project

description: RbPdAlF6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.84–3.14 Å. Pd2+ is bonded to six F1- atoms to form PdF6 octahedra that share corners with two equivalent PdF6 octahedra and corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Pd–F bond distances ranging from 2.16–2.25 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent PdF6 octahedra. The corner-sharing octahedra tilt angles range from 17–54°. There is two shorter (1.82 Å) and four longer (1.83 Å) Al–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Rb1+, one Pd2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Pd2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Rb1+ and two equivalent Pd2+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1193115
title: Materials Data on Sr5(SnP3)2 by Materials Project

description: Sr5(SnP3)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven P3- atoms to form distorted SrP7 pentagonal bipyramids that share corners with nine SrP6 octahedra, corners with four equivalent SnP4 tetrahedra, edges with two SrP6 octahedra, edges with two equivalent SrP7 pentagonal bipyramids, edges with two equivalent SnP4 tetrahedra, faces with two equivalent SrP6 octahedra, and faces with three equivalent SrP7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 20–54°. There are a spread of Sr–P bond distances ranging from 3.22–3.34 Å. In the second Sr2+ site, Sr2+ is bonded to six P3- atoms to form SrP6 octahedra that share corners with five SrP6 octahedra, corners with six equivalent SrP7 pentagonal bipyramids, corners with four equivalent SnP4 tetrahedra, edges with two equivalent SrP6 octahedra, an edgeedge with one SrP7 pentagonal bipyramid, edges with two equivalent SnP4 tetrahedra, a faceface with one SrP6 octahedra, and faces with two equivalent SrP7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 29–57°. There are a spread of Sr–P bond distances ranging from 3.05–3.19 Å. In the third Sr2+ site, Sr2+ is bonded to six P3- atoms to form SrP6 octahedra that share corners with six equivalent SrP6 octahedra, corners with six equivalent SrP7 pentagonal bipyramids, edges with two equivalent SrP6 octahedra, edges with two equivalent SrP7 pentagonal bipyramids, edges with four equivalent SnP4 tetrahedra, and faces with two equivalent SrP6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are four shorter (3.14 Å) and two longer (3.16 Å) Sr–P bond lengths. Sn4+ is bonded to four P3- atoms to form SnP4 tetrahedra that share corners with four equivalent SrP6 octahedra, corners with four equivalent SrP7 pentagonal bipyramids, corners with two equivalent SnP4 tetrahedra, edges with four SrP6 octahedra, and edges with two equivalent SrP7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of Sn–P bond distances ranging from 2.53–2.62 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Sn4+ atoms. In the second P3- site, P3- is bonded to six Sr2+ and one Sn4+ atom to form a mixture of distorted edge, face, and corner-sharing PSr6Sn pentagonal bipyramids. In the third P3- site, P3- is bonded to six Sr2+ and one Sn4+ atom to form a mixture of distorted edge, face, and corner-sharing PSr6Sn pentagonal bipyramids.
DOI: 10.17188/1193117
title: Materials Data on TbGa3Os by Materials Project

description: TbOsGa3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to four equivalent Os and ten Ga atoms. All Tb–Os bond lengths are 3.22 Å. There are eight shorter (2.97 Å) and two longer (3.22 Å) Tb–Ga bond lengths. Os is bonded to four equivalent Tb and eight equivalent Ga atoms to form distorted OsTb4Ga8 cuboctahedra that share corners with four equivalent OsTb4Ga8 cuboctahedra, edges with four equivalent GaTb6 octahedra, and faces with eight equivalent OsTb4Ga8 cuboctahedra. All Os–Ga bond lengths are 2.68 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Tb atoms to form GaTb6 octahedra that share corners with six equivalent GaTb6 octahedra and edges with twelve equivalent OsTb4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Tb, three equivalent Os, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.71 Å.
DOI: 10.17188/1193118
title: Materials Data on RbZnPO4 by Materials Project

description: RbZnPO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to eight O2- atoms to form distorted RbO8 hexagonal bipyramids that share corners with two equivalent RbO8 hexagonal bipyramids, corners with four ZnO4 tetrahedra, corners with four PO4 tetrahedra, edges with two equivalent RbO8 hexagonal bipyramids, edges with two ZnO4 tetrahedra, and edges with two PO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.88–3.25 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.03 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.97–1.99 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.95–1.99 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids, corners with four ZnO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids, corners with four ZnO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Zn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Zn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Zn2+, and one P5+ atom.
DOI: 10.17188/1193119
title: Materials Data on Rb4GeO4 by Materials Project

description: Rb4GeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.09 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.45 Å. In the third Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra and an edgeedge with one RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.76–2.84 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.33 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent RbO4 tetrahedra. There is two shorter (1.80 Å) and two longer (1.81 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Ge4+ atom.
DOI: 10.17188/1193120
title: Materials Data on Nd2SiSeO4 by Materials Project

description: Nd2SiSeO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to two equivalent Se2- and six O2- atoms. Both Nd–Se bond lengths are 3.16 Å. There are four shorter (2.49 Å) and two longer (2.52 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to two equivalent Se2- and six O2- atoms. There are one shorter (2.98 Å) and one longer (3.13 Å) Nd–Se bond lengths. There are a spread of Nd–O bond distances ranging from 2.49–2.60 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. Se2- is bonded in a 4-coordinate geometry to four Nd3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom.
DOI: 10.17188/1193121
title: Materials Data on Mn5SiC by Materials Project

description: Mn5SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted water-like geometry to two equivalent Si and two equivalent C atoms. Both Mn–Si bond lengths are 2.36 Å. Both Mn–C bond lengths are 1.99 Å. In the second Mn site, Mn is bonded in a 2-coordinate geometry to one Mn, two equivalent Si, and two equivalent C atoms. The Mn–Mn bond length is 2.53 Å. There are one shorter (2.27 Å) and one longer (2.47 Å) Mn–Si bond lengths. Both Mn–C bond lengths are 2.00 Å. In the third Mn site, Mn is bonded in a distorted single-bond geometry to one Mn, three equivalent Si, and one C atom. The Mn–Mn bond length is 2.53 Å. There are a spread of Mn–Si bond distances ranging from 2.55–2.70 Å. The Mn–C bond length is 2.00 Å. In the fourth Mn site, Mn is bonded in a distorted bent 150 degrees geometry to two equivalent Si and two equivalent C atoms. Both Mn–Si bond lengths are 2.59 Å. Both Mn–C bond lengths are 2.18 Å. In the fifth Mn site, Mn is bonded in a 2-coordinate geometry to six Mn, two equivalent Si, and two equivalent C atoms. Both Mn–Si bond lengths are 2.48 Å. Both Mn–C bond lengths are 2.69 Å. Si is bonded to twelve Mn atoms to form a mixture of distorted corner, edge, and face-sharing SiMn12 cuboctahedra. C is bonded in a 7-coordinate geometry to eight Mn atoms.