cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1189632
title: Materials Data on CeAl4Co by Materials Project

description: CeCoAl4 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to one Co and twelve Al atoms. The Ce–Co bond length is 2.88 Å. There are a spread of Ce–Al bond distances ranging from 3.08–3.25 Å. Co is bonded in a 9-coordinate geometry to one Ce and eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.32–2.60 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ce, two equivalent Co, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.00 Å. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Ce, two equivalent Co, and eight Al atoms. All Al–Al bond lengths are 2.79 Å. In the third Al site, Al is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent Co, and eight Al atoms.
DOI: 10.17188/1189633
title: Materials Data on CeMg2Ni9 by Materials Project

description: CeMg2Ni9 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Mg–Ni bond distances ranging from 2.80–2.84 Å. Ce is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.80 Å) and twelve longer (3.15 Å) Ce–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Mg, two equivalent Ce, and seven Ni atoms to form NiCe2Mg3Ni7 cuboctahedra that share corners with seventeen NiMg6Ni6 cuboctahedra, edges with eight equivalent NiCe2Mg3Ni7 cuboctahedra, and faces with fourteen NiCe2Mg3Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.39–2.46 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ni atoms. All Ni–Ni bond lengths are 2.80 Å. In the third Ni site, Ni is bonded to six equivalent Mg and six equivalent Ni atoms to form NiMg6Ni6 cuboctahedra that share corners with twelve equivalent NiCe2Mg3Ni7 cuboctahedra, edges with six equivalent NiMg6Ni6 cuboctahedra, and faces with eighteen equivalent NiCe2Mg3Ni7 cuboctahedra.
DOI: 10.17188/1189634
title: Materials Data on Er4In(NiGe2)2 by Materials Project

description: Er4In(NiGe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to three equivalent Ni, two equivalent In, and five Ge atoms. There are one shorter (2.98 Å) and two longer (3.31 Å) Er–Ni bond lengths. Both Er–In bond lengths are 3.33 Å. There are a spread of Er–Ge bond distances ranging from 2.89–3.04 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to three equivalent Ni, two equivalent In, and seven Ge atoms. There are two shorter (3.01 Å) and one longer (3.02 Å) Er–Ni bond lengths. Both Er–In bond lengths are 3.39 Å. There are a spread of Er–Ge bond distances ranging from 2.95–3.31 Å. Ni is bonded in a 10-coordinate geometry to six Er and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.39–2.55 Å. In is bonded to eight Er and four Ge atoms to form face-sharing InEr8Ge4 cuboctahedra. There are two shorter (2.86 Å) and two longer (3.08 Å) In–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Er, one Ni, one In, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Er, three equivalent Ni, and one In atom.
DOI: 10.17188/1189635
title: Materials Data on Ho4In(NiGe2)2 by Materials Project

description: Ho4In(NiGe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to three equivalent Ni, two equivalent In, and five Ge atoms. There are one shorter (2.97 Å) and two longer (3.30 Å) Ho–Ni bond lengths. Both Ho–In bond lengths are 3.34 Å. There are a spread of Ho–Ge bond distances ranging from 2.90–3.06 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Ni, two equivalent In, and seven Ge atoms. There are two shorter (3.03 Å) and one longer (3.05 Å) Ho–Ni bond lengths. Both Ho–In bond lengths are 3.40 Å. There are a spread of Ho–Ge bond distances ranging from 2.96–3.29 Å. Ni is bonded in a 10-coordinate geometry to six Ho and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.39–2.56 Å. In is bonded to eight Ho and four Ge atoms to form face-sharing InHo8Ge4 cuboctahedra. There are two shorter (2.86 Å) and two longer (3.11 Å) In–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ho, one Ni, one In, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Ho, three equivalent Ni, and one In atom.
DOI: 10.17188/1189636
title: Materials Data on Tm4In(NiGe2)2 by Materials Project

description: Tm4In(NiGe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to one Ni, two equivalent In, and five Ge atoms. The Tm–Ni bond length is 2.98 Å. Both Tm–In bond lengths are 3.32 Å. There are a spread of Tm–Ge bond distances ranging from 2.88–3.02 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to three equivalent Ni, two equivalent In, and seven Ge atoms. All Tm–Ni bond lengths are 3.00 Å. Both Tm–In bond lengths are 3.37 Å. There are a spread of Tm–Ge bond distances ranging from 2.94–3.32 Å. Ni is bonded in a 10-coordinate geometry to four Tm and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.39–2.54 Å. In is bonded to eight Tm and four Ge atoms to form face-sharing InTm8Ge4 cuboctahedra. There are two shorter (2.85 Å) and two longer (3.06 Å) In–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Tm, one Ni, one In, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Tm, three equivalent Ni, and one In atom.
DOI: 10.17188/1189637
title: Materials Data on CaNiGe2 by Materials Project

description: CaNiGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Ca–Ni bond lengths are 3.17 Å. There are a spread of Ca–Ge bond distances ranging from 3.15–3.37 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Ca and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.34–2.45 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to four equivalent Ca and four equivalent Ni atoms. In the second Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Ca, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.53 Å.
DOI: 10.17188/1189638
title: Materials Data on SrNiGe2 by Materials Project

description: SrNiGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr is bonded in a 6-coordinate geometry to four equivalent Ni and ten Ge atoms. All Sr–Ni bond lengths are 3.31 Å. There are a spread of Sr–Ge bond distances ranging from 3.25–3.44 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Sr and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.39–2.52 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Sr, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.59 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Ni atoms.
DOI: 10.17188/1189639
title: Materials Data on NdBO3 by Materials Project

description: NdBO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.66 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.69 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one B3+ atom.
DOI: 10.17188/1189640
title: Materials Data on TmAl3(BO3)4 by Materials Project

description: TmAl3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Tm3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Tm–O bond lengths are 2.31 Å. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.94 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+, one Al3+, and one B3+ atom.
DOI: 10.17188/1189641
title: Materials Data on ZrN by Materials Project

description: ZrN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr3+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing ZrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–N bond lengths are 2.31 Å. N3- is bonded to six equivalent Zr3+ atoms to form a mixture of edge and corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1189642
title: Materials Data on Na2ZnGe by Materials Project

description: Na2ZnGe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na is bonded in a 4-coordinate geometry to four equivalent Ge atoms. There are a spread of Na–Ge bond distances ranging from 3.15–3.27 Å. Zn is bonded in a distorted linear geometry to two equivalent Ge atoms. Both Zn–Ge bond lengths are 2.45 Å. Ge is bonded in a 10-coordinate geometry to eight equivalent Na and two equivalent Zn atoms.
DOI: 10.17188/1189643
title: Materials Data on HoInIr by Materials Project

description: HoIrIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to five Ir and six equivalent In atoms. There are four shorter (3.02 Å) and one longer (3.04 Å) Ho–Ir bond lengths. There are two shorter (3.21 Å) and four longer (3.32 Å) Ho–In bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent In atoms. All Ir–In bond lengths are 2.77 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent In atoms. All Ir–In bond lengths are 2.83 Å. In is bonded in a 10-coordinate geometry to six equivalent Ho and four Ir atoms.
DOI: 10.17188/1189644
title: Materials Data on SmAsO4 by Materials Project

description: SmAsO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.42 Å) and four longer (2.48 Å) Sm–O bond lengths. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.73 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one As5+ atom.
DOI: 10.17188/1189645
title: Materials Data on La2ZnNi2 by Materials Project

description: La2Ni2Zn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Zn atoms. There are two shorter (2.92 Å) and four longer (3.08 Å) La–Ni bond lengths. There are two shorter (3.24 Å) and two longer (3.37 Å) La–Zn bond lengths. Ni is bonded in a 10-coordinate geometry to six equivalent La, two equivalent Ni, and two equivalent Zn atoms. There are one shorter (2.68 Å) and one longer (2.85 Å) Ni–Ni bond lengths. Both Ni–Zn bond lengths are 2.62 Å. Zn is bonded to eight equivalent La and four equivalent Ni atoms to form a mixture of distorted edge and face-sharing ZnLa8Ni4 cuboctahedra.
DOI: 10.17188/1189646
title: Materials Data on LaZnNi by Materials Project

description: LaNiZn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. La is bonded in a 11-coordinate geometry to five Ni and six equivalent Zn atoms. There are four shorter (2.94 Å) and one longer (3.02 Å) La–Ni bond lengths. There are two shorter (3.25 Å) and four longer (3.28 Å) La–Zn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent La and six equivalent Zn atoms. All Ni–Zn bond lengths are 2.58 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Zn atoms. All Ni–Zn bond lengths are 2.88 Å. Zn is bonded in a 12-coordinate geometry to six equivalent La, four Ni, and two equivalent Zn atoms. Both Zn–Zn bond lengths are 2.88 Å.
DOI: 10.17188/1189647
title: Materials Data on Tb2ZnNi2 by Materials Project

description: Tb2Ni2Zn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tb is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Zn atoms. There are two shorter (2.83 Å) and four longer (2.96 Å) Tb–Ni bond lengths. There are two shorter (3.15 Å) and two longer (3.22 Å) Tb–Zn bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent Tb, one Ni, and two equivalent Zn atoms. The Ni–Ni bond length is 2.48 Å. Both Ni–Zn bond lengths are 2.57 Å. Zn is bonded to eight equivalent Tb and four equivalent Ni atoms to form a mixture of distorted edge and face-sharing ZnTb8Ni4 cuboctahedra.
DOI: 10.17188/1189648
title: Materials Data on TbZnNi by Materials Project

description: TbNiZn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to five Ni and six equivalent Zn atoms. There are four shorter (2.85 Å) and one longer (2.88 Å) Tb–Ni bond lengths. There are two shorter (3.10 Å) and four longer (3.14 Å) Tb–Zn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent Zn atoms. All Ni–Zn bond lengths are 2.54 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Zn atoms. All Ni–Zn bond lengths are 2.72 Å. Zn is bonded in a 12-coordinate geometry to six equivalent Tb, four Ni, and two equivalent Zn atoms. Both Zn–Zn bond lengths are 2.95 Å.
DOI: 10.17188/1189649
title: Materials Data on KPrSiSe4 by Materials Project

description: KPrSiSe4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.46–3.89 Å. Pr3+ is bonded to seven Se2- atoms to form distorted PrSe7 pentagonal bipyramids that share corners with two equivalent PrSe7 pentagonal bipyramids, a cornercorner with one SiSe4 tetrahedra, edges with two equivalent PrSe7 pentagonal bipyramids, and edges with three equivalent SiSe4 tetrahedra. There are a spread of Pr–Se bond distances ranging from 3.02–3.19 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share a cornercorner with one PrSe7 pentagonal bipyramid and edges with three equivalent PrSe7 pentagonal bipyramids. There are a spread of Si–Se bond distances ranging from 2.26–2.30 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Pr3+, and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Pr3+, and one Si4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Pr3+, and one Si4+ atom. In the fourth Se2- site, Se2- is bonded in a distorted see-saw-like geometry to one K1+, two equivalent Pr3+, and one Si4+ atom.
DOI: 10.17188/1189650
title: Materials Data on Sr2Mg(BO3)2 by Materials Project

description: Sr2Mg(BO3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.74 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.10 Å) and two longer (2.16 Å) Mg–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Sr2+, one Mg2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Mg2+, and one B3+ atom.
DOI: 10.17188/1189651
title: Materials Data on ZrGeTe4 by Materials Project

description: ZrGeTe4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four ZrGeTe4 ribbons oriented in the (1, 0, 0) direction. Zr4+ is bonded to seven Te2- atoms to form distorted face-sharing ZrTe7 pentagonal bipyramids. There are a spread of Zr–Te bond distances ranging from 2.98–3.09 Å. Ge4+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are two shorter (2.72 Å) and one longer (2.73 Å) Ge–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ atoms. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one Ge4+ atom. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Zr4+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1189652
title: Materials Data on BaIrF6 by Materials Project

description: BaIrF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent F1- atoms to form BaF12 cuboctahedra that share corners with six equivalent IrF6 octahedra, edges with six equivalent BaF12 cuboctahedra, and faces with two equivalent IrF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are six shorter (2.85 Å) and six longer (2.93 Å) Ba–F bond lengths. Ir4+ is bonded to six equivalent F1- atoms to form IrF6 octahedra that share corners with six equivalent BaF12 cuboctahedra and faces with two equivalent BaF12 cuboctahedra. All Ir–F bond lengths are 1.97 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ir4+ atom.
DOI: 10.17188/1189653
title: Materials Data on Y2Ge2O7 by Materials Project

description: Y2Ge2O7 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with five equivalent GeO4 tetrahedra, edges with five equivalent YO7 pentagonal bipyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.24–2.58 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with five equivalent YO7 pentagonal bipyramids, a cornercorner with one GeO4 tetrahedra, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and one Ge4+ atom.
DOI: 10.17188/1189654
title: Materials Data on Cs2Pt by Materials Project

description: Cs2Pt crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted trigonal planar geometry to five equivalent Pt2- atoms. There are three shorter (3.37 Å) and two longer (4.11 Å) Cs–Pt bond lengths. In the second Cs1+ site, Cs1+ is bonded to six equivalent Pt2- atoms to form a mixture of distorted edge, face, and corner-sharing CsPt6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Cs–Pt bond lengths are 3.95 Å. Pt2- is bonded in a 3-coordinate geometry to eleven Cs1+ atoms.
DOI: 10.17188/1189655
title: Materials Data on CeZnAu by Materials Project

description: CeAuZn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Zn atoms. There are a spread of Ce–Au bond distances ranging from 3.12–3.32 Å. There are a spread of Ce–Zn bond distances ranging from 3.16–3.29 Å. Au is bonded in a 10-coordinate geometry to six equivalent Ce and four equivalent Zn atoms. There are a spread of Au–Zn bond distances ranging from 2.70–3.03 Å. Zn is bonded in a 4-coordinate geometry to six equivalent Ce and four equivalent Au atoms.
DOI: 10.17188/1189656
title: Materials Data on Y6Mn23 by Materials Project

description: Y6Mn23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Y–Mn bond distances ranging from 2.95–3.07 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 10-coordinate geometry to three equivalent Y and ten Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.56–2.95 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to eight equivalent Mn atoms. In the third Mn site, Mn is bonded to four equivalent Y and eight Mn atoms to form a mixture of face and corner-sharing MnY4Mn8 cuboctahedra. All Mn–Mn bond lengths are 2.48 Å. In the fourth Mn site, Mn is bonded in a distorted q6 geometry to three equivalent Y and nine Mn atoms. All Mn–Mn bond lengths are 2.47 Å.