cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1275429
title: Materials Data on Mg21Zn25 by Materials Project

description: Mg21Zn25 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.24 Å. There are two shorter (2.90 Å) and two longer (2.93 Å) Mg–Zn bond lengths. In the second Mg site, Mg is bonded in a 7-coordinate geometry to six Mg and eight Zn atoms. There are a spread of Mg–Mg bond distances ranging from 2.98–3.39 Å. There are a spread of Mg–Zn bond distances ranging from 2.93–3.25 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.21 Å. There are a spread of Mg–Zn bond distances ranging from 3.03–3.14 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to six Mg and seven Zn atoms. There are a spread of Mg–Zn bond distances ranging from 2.92–3.00 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded to seven Mg and five Zn atoms to form a mixture of edge, face, and corner-sharing ZnMg7Zn5 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.62–2.70 Å. In the second Zn site, Zn is bonded to seven Mg and five Zn atoms to form a mixture of edge, face, and corner-sharing ZnMg7Zn5 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.55–2.63 Å. In the third Zn site, Zn is bonded to six equivalent Mg and six Zn atoms to form a mixture of edge, face, and corner-sharing ZnMg6Zn6 cuboctahedra. There are two shorter (2.67 Å) and two longer (2.69 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded to six equivalent Mg and six equivalent Zn atoms to form a mixture of edge, face, and corner-sharing ZnMg6Zn6 cuboctahedra. In the fifth Zn site, Zn is bonded to seven Mg and five Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnMg7Zn5 cuboctahedra. There are one shorter (2.58 Å) and one longer (2.65 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded to eight Mg and four Zn atoms to form ZnMg8Zn4 cuboctahedra that share corners with eight ZnMg7Zn5 cuboctahedra, edges with two equivalent ZnMg8Zn4 cuboctahedra, and faces with fourteen ZnMg7Zn5 cuboctahedra.
DOI: 10.17188/1275430
title: Materials Data on ErAgGe by Materials Project

description: ErAgGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to six equivalent Ag and five Ge atoms. There are two shorter (3.17 Å) and four longer (3.33 Å) Er–Ag bond lengths. There are one shorter (2.97 Å) and four longer (3.00 Å) Er–Ge bond lengths. Ag is bonded in a 12-coordinate geometry to six equivalent Er, two equivalent Ag, and four Ge atoms. Both Ag–Ag bond lengths are 3.11 Å. There are two shorter (2.72 Å) and two longer (2.76 Å) Ag–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Ag atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Ag atoms.
DOI: 10.17188/1275431
title: Materials Data on Sr(CrAs)2 by Materials Project

description: Sr(CrAs)2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Sr–As bond lengths are 3.38 Å. Cr2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing CrAs4 tetrahedra. All Cr–As bond lengths are 2.45 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Cr2+ atoms.
DOI: 10.17188/1275432
title: Materials Data on Ca3SiBr2 by Materials Project

description: Ca2SiCaBr2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Ca2Si sheets oriented in the (0, 0, 1) direction and three CaBr2 sheets oriented in the (0, 0, 1) direction. In each Ca2Si sheet, Ca2+ is bonded in a trigonal non-coplanar geometry to three equivalent Si4- atoms. All Ca–Si bond lengths are 2.90 Å. Si4- is bonded to six equivalent Ca2+ atoms to form distorted edge-sharing SiCa6 octahedra. In each CaBr2 sheet, Ca2+ is bonded to six equivalent Br1- atoms to form edge-sharing CaBr6 octahedra. All Ca–Br bond lengths are 3.00 Å. Br1- is bonded in a distorted T-shaped geometry to three equivalent Ca2+ atoms.
DOI: 10.17188/1275433
title: Materials Data on ErB4 by Materials Project

description: ErB4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight B atoms. There are a spread of Er–B bond distances ranging from 2.54–2.76 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two equivalent Er and four B atoms. There is two shorter (1.68 Å) and two longer (1.75 Å) B–B bond length. In the second B site, B is bonded in a 5-coordinate geometry to four equivalent Er and one B atom. The B–B bond length is 1.55 Å. In the third B site, B is bonded in a 5-coordinate geometry to five B atoms. The B–B bond length is 1.61 Å.
DOI: 10.17188/1275434
title: Materials Data on ErNi3Ge2 by Materials Project

description: ErNi3Ge2 crystallizes in the hexagonal P6/m space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to ten Ni and six Ge atoms. There are a spread of Er–Ni bond distances ranging from 2.98–3.32 Å. There are two shorter (2.94 Å) and four longer (3.00 Å) Er–Ge bond lengths. In the second Er site, Er is bonded in a 6-coordinate geometry to eleven Ni and six Ge atoms. There are a spread of Er–Ni bond distances ranging from 3.06–3.30 Å. There are a spread of Er–Ge bond distances ranging from 2.90–3.03 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to twelve Ni and six equivalent Ge atoms. There are a spread of Er–Ni bond distances ranging from 3.07–3.39 Å. All Er–Ge bond lengths are 2.97 Å. In the fourth Er site, Er is bonded in a 6-coordinate geometry to twelve equivalent Ni and six equivalent Ge atoms. All Er–Ni bond lengths are 3.20 Å. All Er–Ge bond lengths are 3.09 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded to four Er, four Ni, and four equivalent Ge atoms to form a mixture of distorted edge, corner, and face-sharing NiEr4Ni4Ge4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.57–2.62 Å. There are two shorter (2.44 Å) and two longer (2.46 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three Er, five Ni, and four Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.55–2.74 Å. There are two shorter (2.37 Å) and two longer (2.47 Å) Ni–Ge bond lengths. In the third Ni site, Ni is bonded in a 4-coordinate geometry to three Er, five Ni, and four Ge atoms. There are two shorter (2.75 Å) and two longer (2.80 Å) Ni–Ni bond lengths. There are one shorter (2.32 Å) and three longer (2.39 Å) Ni–Ge bond lengths. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to four equivalent Er, four Ni, and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.37–2.49 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three Er, five Ni, and four Ge atoms. The Ni–Ni bond length is 2.57 Å. There are a spread of Ni–Ge bond distances ranging from 2.34–2.45 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to five Er, three Ni, and four Ge atoms. There are two shorter (2.38 Å) and two longer (2.44 Å) Ni–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Er and seven Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four Er and five Ni atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to three Er and six Ni atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to three Er and six Ni atoms.
DOI: 10.17188/1275435
title: Materials Data on CoAu2(CN)4 by Materials Project

description: CoAu2(CN)4 crystallizes in the hexagonal P6_422 space group. The structure is three-dimensional and consists of two CoAu2(CN)4 frameworks. Co2+ is bonded in a tetrahedral geometry to four N3- atoms. All Co–N bond lengths are 1.93 Å. Au1+ is bonded in a distorted linear geometry to two C2+ atoms. Both Au–C bond lengths are 1.99 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted single-bond geometry to one Au1+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a distorted single-bond geometry to one Au1+ and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Co2+ and one C2+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Co2+ and one C2+ atom.
DOI: 10.17188/1275436
title: Materials Data on La12Fe2I17 by Materials Project

description: La12Fe2I17 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent La sites. In the first La site, La is bonded to one Fe and five I atoms to form a mixture of edge and corner-sharing LaFeI5 octahedra. The corner-sharing octahedral tilt angles are 3°. The La–Fe bond length is 2.87 Å. There are a spread of La–I bond distances ranging from 3.20–3.44 Å. In the second La site, La is bonded to one Fe and five I atoms to form a mixture of edge and corner-sharing LaFeI5 octahedra. The corner-sharing octahedral tilt angles are 3°. The La–Fe bond length is 2.93 Å. There are a spread of La–I bond distances ranging from 3.28–3.43 Å. In the third La site, La is bonded to one Fe and five I atoms to form a mixture of edge and corner-sharing LaFeI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The La–Fe bond length is 3.03 Å. There are a spread of La–I bond distances ranging from 3.30–3.45 Å. In the fourth La site, La is bonded in a 6-coordinate geometry to one Fe and five I atoms. The La–Fe bond length is 2.47 Å. There are a spread of La–I bond distances ranging from 3.26–3.67 Å. In the fifth La site, La is bonded in a 6-coordinate geometry to one Fe and five I atoms. The La–Fe bond length is 2.53 Å. There are a spread of La–I bond distances ranging from 3.30–3.72 Å. In the sixth La site, La is bonded to one Fe and five I atoms to form a mixture of edge and corner-sharing LaFeI5 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. The La–Fe bond length is 2.92 Å. There are a spread of La–I bond distances ranging from 3.22–3.50 Å. Fe is bonded in an octahedral geometry to six La atoms. There are nine inequivalent I sites. In the first I site, I is bonded in a T-shaped geometry to three La atoms. In the second I site, I is bonded in a distorted rectangular see-saw-like geometry to four La atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to four La atoms. In the fifth I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the sixth I site, I is bonded in a rectangular see-saw-like geometry to four La atoms. In the seventh I site, I is bonded in a rectangular see-saw-like geometry to four La atoms. In the eighth I site, I is bonded in a 3-coordinate geometry to three La atoms. In the ninth I site, I is bonded in a distorted rectangular see-saw-like geometry to four La atoms.
DOI: 10.17188/1275437
title: Materials Data on CuH5C5NCl by Materials Project

description: CuC5NH5Cl crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CuC5NH5Cl sheet oriented in the (-1, 0, 2) direction. Cu1+ is bonded in a 5-coordinate geometry to two C+0.40-, one N3-, and two equivalent Cl1- atoms. There are one shorter (2.06 Å) and one longer (2.13 Å) Cu–C bond lengths. The Cu–N bond length is 1.94 Å. There are one shorter (2.30 Å) and one longer (2.47 Å) Cu–Cl bond lengths. There are five inequivalent C+0.40- sites. In the first C+0.40- site, C+0.40- is bonded in a distorted single-bond geometry to two C+0.40- and one H1+ atom. There is one shorter (1.36 Å) and one longer (1.40 Å) C–C bond length. The C–H bond length is 1.09 Å. In the second C+0.40- site, C+0.40- is bonded in a distorted linear geometry to one C+0.40- and one N3- atom. The C–N bond length is 1.17 Å. In the third C+0.40- site, C+0.40- is bonded in a distorted bent 120 degrees geometry to one Cu1+ and two H1+ atoms. Both C–H bond lengths are 1.09 Å. In the fourth C+0.40- site, C+0.40- is bonded in a distorted single-bond geometry to two C+0.40- and one H1+ atom. The C–C bond length is 1.44 Å. The C–H bond length is 1.09 Å. In the fifth C+0.40- site, C+0.40- is bonded in a distorted single-bond geometry to one Cu1+, one C+0.40-, and one H1+ atom. The C–H bond length is 1.10 Å. N3- is bonded in a linear geometry to one Cu1+ and one C+0.40- atom. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. Cl1- is bonded in an L-shaped geometry to two equivalent Cu1+ atoms.
DOI: 10.17188/1275438
title: Materials Data on PrAlPt by Materials Project

description: PrPtAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to five equivalent Pt and six equivalent Al atoms. There are a spread of Pr–Pt bond distances ranging from 2.97–3.25 Å. There are a spread of Pr–Al bond distances ranging from 3.16–3.39 Å. Pt is bonded in a 9-coordinate geometry to five equivalent Pr and four equivalent Al atoms. There are a spread of Pt–Al bond distances ranging from 2.63–2.74 Å. Al is bonded in a 4-coordinate geometry to six equivalent Pr and four equivalent Pt atoms.
DOI: 10.17188/1275439
title: Materials Data on NbI4 by Materials Project

description: NbI4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four NbI4 ribbons oriented in the (1, 0, 0) direction. Nb4+ is bonded to six I1- atoms to form edge-sharing NbI6 octahedra. There are a spread of Nb–I bond distances ranging from 2.73–2.93 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Nb4+ atom. In the second I1- site, I1- is bonded in a water-like geometry to two equivalent Nb4+ atoms. In the third I1- site, I1- is bonded in a water-like geometry to two equivalent Nb4+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Nb4+ atom. In the sixth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms.
DOI: 10.17188/1275441
title: Materials Data on Sm3CuSiSe7 by Materials Project

description: Sm3CuSiSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.94–3.24 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.38 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.27 Å) and three longer (2.31 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Sm3+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Sm3+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Sm3+ and one Cu1+ atom.
DOI: 10.17188/1275443
title: Materials Data on Yb2Sn by Materials Project

description: Yb2Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to eight Yb and six equivalent Sn atoms. There are two shorter (3.53 Å) and six longer (3.57 Å) Yb–Yb bond lengths. All Yb–Sn bond lengths are 3.57 Å. In the second Yb site, Yb is bonded to six equivalent Yb and five equivalent Sn atoms to form a mixture of distorted face and corner-sharing YbYb6Sn5 trigonal bipyramids. There are three shorter (3.10 Å) and two longer (3.53 Å) Yb–Sn bond lengths. Sn is bonded in a 11-coordinate geometry to eleven Yb atoms.
DOI: 10.17188/1275444
title: Materials Data on Tl2SnHgTe4 by Materials Project

description: HgTl2SnTe4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Hg2+ is bonded to four equivalent Te2- atoms to form HgTe4 tetrahedra that share edges with two equivalent SnTe4 tetrahedra. All Hg–Te bond lengths are 2.93 Å. Tl1+ is bonded in a 10-coordinate geometry to two equivalent Tl1+ and eight equivalent Te2- atoms. Both Tl–Tl bond lengths are 3.67 Å. There are four shorter (3.63 Å) and four longer (3.72 Å) Tl–Te bond lengths. Sn4+ is bonded to four equivalent Te2- atoms to form SnTe4 tetrahedra that share edges with two equivalent HgTe4 tetrahedra. All Sn–Te bond lengths are 2.82 Å. Te2- is bonded in a 6-coordinate geometry to one Hg2+, four equivalent Tl1+, and one Sn4+ atom.
DOI: 10.17188/1275445
title: Materials Data on Bi8AsAuCl9 by Materials Project

description: AuBi8AsCl9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one AuBi8AsCl9 sheet oriented in the (1, 0, 2) direction. Au1- is bonded in a 6-coordinate geometry to five Bi+1.62+ and one As3- atom. There are two shorter (2.92 Å) and three longer (2.93 Å) Au–Bi bond lengths. The Au–As bond length is 2.58 Å. There are eight inequivalent Bi+1.62+ sites. In the first Bi+1.62+ site, Bi+1.62+ is bonded in a distorted T-shaped geometry to one Au1- and two Cl1- atoms. There are one shorter (3.21 Å) and one longer (3.34 Å) Bi–Cl bond lengths. In the second Bi+1.62+ site, Bi+1.62+ is bonded in a distorted T-shaped geometry to one Au1- and two Cl1- atoms. There are one shorter (3.24 Å) and one longer (3.38 Å) Bi–Cl bond lengths. In the third Bi+1.62+ site, Bi+1.62+ is bonded in a 3-coordinate geometry to one Au1- and two Cl1- atoms. There are one shorter (3.31 Å) and one longer (3.40 Å) Bi–Cl bond lengths. In the fourth Bi+1.62+ site, Bi+1.62+ is bonded in a distorted T-shaped geometry to one Au1- and two Cl1- atoms. There are one shorter (3.30 Å) and one longer (3.36 Å) Bi–Cl bond lengths. In the fifth Bi+1.62+ site, Bi+1.62+ is bonded in a 5-coordinate geometry to one As3- and four Cl1- atoms. The Bi–As bond length is 2.77 Å. There are a spread of Bi–Cl bond distances ranging from 2.68–2.90 Å. In the sixth Bi+1.62+ site, Bi+1.62+ is bonded to one As3- and four Cl1- atoms to form distorted edge-sharing BiAsCl4 square pyramids. The Bi–As bond length is 2.77 Å. There are a spread of Bi–Cl bond distances ranging from 2.70–2.86 Å. In the seventh Bi+1.62+ site, Bi+1.62+ is bonded in a distorted L-shaped geometry to one Au1- and one Cl1- atom. The Bi–Cl bond length is 3.20 Å. In the eighth Bi+1.62+ site, Bi+1.62+ is bonded to one As3- and four Cl1- atoms to form distorted edge-sharing BiAsCl4 square pyramids. The Bi–As bond length is 2.76 Å. There are a spread of Bi–Cl bond distances ranging from 2.67–2.93 Å. As3- is bonded in a distorted tetrahedral geometry to one Au1- and three Bi+1.62+ atoms. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Bi+1.62+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.62+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Bi+1.62+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.62+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Bi+1.62+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Bi+1.62+ atoms. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.62+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Bi+1.62+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Bi+1.62+ atoms.
DOI: 10.17188/1275446
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of eight CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1275447
title: Materials Data on Eu(GeIr)2 by Materials Project

description: Eu(IrGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to eight equivalent Ir and eight equivalent Ge atoms. All Eu–Ir bond lengths are 3.38 Å. All Eu–Ge bond lengths are 3.26 Å. Ir is bonded to four equivalent Eu and four equivalent Ge atoms to form a mixture of distorted corner, edge, and face-sharing IrEu4Ge4 tetrahedra. All Ir–Ge bond lengths are 2.48 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Eu, four equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.66 Å.
DOI: 10.17188/1275448
title: Materials Data on Ce6B2(CBr)3 by Materials Project

description: Ce6B2(CBr)3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Ce+3.17+ sites. In the first Ce+3.17+ site, Ce+3.17+ is bonded to three C+3.33- and three Br1- atoms to form a mixture of distorted corner and edge-sharing CeC3Br3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.35 Å) and two longer (2.54 Å) Ce–C bond lengths. There are two shorter (3.16 Å) and one longer (3.17 Å) Ce–Br bond lengths. In the second Ce+3.17+ site, Ce+3.17+ is bonded in a 9-coordinate geometry to four equivalent B3-, two equivalent C+3.33-, and three Br1- atoms. There are two shorter (2.69 Å) and two longer (2.82 Å) Ce–B bond lengths. Both Ce–C bond lengths are 2.55 Å. There are two shorter (3.24 Å) and one longer (3.30 Å) Ce–Br bond lengths. In the third Ce+3.17+ site, Ce+3.17+ is bonded in a 7-coordinate geometry to two equivalent B3-, three C+3.33-, and two equivalent Br1- atoms. Both Ce–B bond lengths are 2.86 Å. There are two shorter (2.57 Å) and one longer (2.59 Å) Ce–C bond lengths. Both Ce–Br bond lengths are 3.16 Å. B3- is bonded in a distorted single-bond geometry to six Ce+3.17+ and one C+3.33- atom. The B–C bond length is 1.53 Å. There are two inequivalent C+3.33- sites. In the first C+3.33- site, C+3.33- is bonded to five Ce+3.17+ and one B3- atom to form distorted edge-sharing CCe5B octahedra. In the second C+3.33- site, C+3.33- is bonded to six Ce+3.17+ atoms to form edge-sharing CCe6 octahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ce+3.17+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ce+3.17+ atoms.