cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1275874
title: Materials Data on TiAlPt by Materials Project

description: PtTiAl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 6-coordinate geometry to two equivalent Ti, six equivalent Pt, and six equivalent Al atoms. Both Ti–Ti bond lengths are 2.71 Å. All Ti–Pt bond lengths are 2.90 Å. All Ti–Al bond lengths are 2.90 Å. Pt is bonded in a 11-coordinate geometry to six equivalent Ti and five equivalent Al atoms. There are three shorter (2.57 Å) and two longer (2.71 Å) Pt–Al bond lengths. Al is bonded to six equivalent Ti and five equivalent Pt atoms to form a mixture of distorted corner and face-sharing AlTi6Pt5 trigonal bipyramids.
DOI: 10.17188/1275875
title: Materials Data on Y2Co17 by Materials Project

description: Y2Co17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 2-coordinate geometry to twenty Co atoms. There are a spread of Y–Co bond distances ranging from 2.91–3.15 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Y–Co bond distances ranging from 2.95–3.25 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two Y and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.36–2.67 Å. In the second Co site, Co is bonded to two equivalent Y and ten Co atoms to form CoY2Co10 cuboctahedra that share corners with fourteen CoY3Co9 cuboctahedra, edges with six equivalent CoY3Co9 cuboctahedra, and faces with ten CoY2Co10 cuboctahedra. There are four shorter (2.41 Å) and two longer (2.56 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 2-coordinate geometry to one Y and thirteen Co atoms. There are one shorter (2.32 Å) and three longer (2.61 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to three Y and nine Co atoms to form distorted CoY3Co9 cuboctahedra that share corners with fifteen CoY3Co9 cuboctahedra, edges with eight CoY3Co9 cuboctahedra, and faces with ten CoY2Co10 cuboctahedra. Both Co–Co bond lengths are 2.42 Å.
DOI: 10.17188/1275876
title: Materials Data on NbI3 by Materials Project

description: NbI3 crystallizes in the hexagonal P6_3/mcm space group. The structure is one-dimensional and consists of one NbI3 ribbon oriented in the (0, 0, 1) direction. Nb3+ is bonded to six equivalent I1- atoms to form face-sharing NbI6 octahedra. All Nb–I bond lengths are 2.84 Å. I1- is bonded in a 2-coordinate geometry to two equivalent Nb3+ atoms.
DOI: 10.17188/1275878
title: Materials Data on La5Si5I3 by Materials Project

description: La5Si5I3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to five Si+2.40- and three I1- atoms to form a mixture of distorted edge and face-sharing LaSi5I3 hexagonal bipyramids. There are a spread of La–Si bond distances ranging from 3.04–3.13 Å. There are two shorter (3.33 Å) and one longer (3.34 Å) La–I bond lengths. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to eight Si+2.40- and one I1- atom. There are a spread of La–Si bond distances ranging from 3.12–3.19 Å. The La–I bond length is 3.38 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to four Si+2.40- and four I1- atoms. There are two shorter (3.10 Å) and two longer (3.11 Å) La–Si bond lengths. There are a spread of La–I bond distances ranging from 3.37–3.68 Å. In the fourth La3+ site, La3+ is bonded in a 10-coordinate geometry to nine Si+2.40- and one I1- atom. There are a spread of La–Si bond distances ranging from 3.16–3.28 Å. The La–I bond length is 3.39 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to four Si+2.40- and four I1- atoms. All La–Si bond lengths are 3.10 Å. There are a spread of La–I bond distances ranging from 3.42–3.56 Å. There are five inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six La3+ and two Si+2.40- atoms. There are one shorter (2.38 Å) and one longer (2.48 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six La3+ and two Si+2.40- atoms. The Si–Si bond length is 2.49 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six La3+ and three Si+2.40- atoms. There are one shorter (2.46 Å) and two longer (2.48 Å) Si–Si bond lengths. In the fourth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six La3+ and two Si+2.40- atoms. The Si–Si bond length is 2.38 Å. In the fifth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six La3+ and two Si+2.40- atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to four La3+ atoms to form distorted corner-sharing ILa4 tetrahedra. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to five La3+ atoms.
DOI: 10.17188/1275879
title: Materials Data on SbCNCl6 by Materials Project

description: CSbNCl6 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CSbNCl6 clusters. C4+ is bonded in a linear geometry to one N3- and one Cl1- atom. The C–N bond length is 1.17 Å. The C–Cl bond length is 1.59 Å. Sb5+ is bonded in an octahedral geometry to one N3- and five Cl1- atoms. The Sb–N bond length is 2.32 Å. There are one shorter (2.37 Å) and four longer (2.38 Å) Sb–Cl bond lengths. N3- is bonded in a distorted linear geometry to one C4+ and one Sb5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1275880
title: Materials Data on CeNdI4 by Materials Project

description: NdCeI4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Nd–I bond distances ranging from 3.27–3.43 Å. Ce is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Ce–I bond distances ranging from 3.24–3.54 Å. There are four inequivalent I sites. In the first I site, I is bonded to two equivalent Nd and two equivalent Ce atoms to form a mixture of distorted face, edge, and corner-sharing ICe2Nd2 tetrahedra. In the second I site, I is bonded to two equivalent Nd and two equivalent Ce atoms to form a mixture of distorted face, edge, and corner-sharing ICe2Nd2 tetrahedra. In the third I site, I is bonded to two equivalent Nd and two equivalent Ce atoms to form a mixture of distorted face, edge, and corner-sharing ICe2Nd2 trigonal pyramids. In the fourth I site, I is bonded to two equivalent Nd and two equivalent Ce atoms to form a mixture of distorted face, edge, and corner-sharing ICe2Nd2 trigonal pyramids.
DOI: 10.17188/1275881
title: Materials Data on Pr3Pt4 by Materials Project

description: Pr3Pt4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Pr is bonded in a 9-coordinate geometry to nine Pt atoms. There are a spread of Pr–Pt bond distances ranging from 2.95–3.42 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to six equivalent Pr atoms. In the second Pt site, Pt is bonded in a 10-coordinate geometry to seven equivalent Pr and three equivalent Pt atoms. There are one shorter (2.95 Å) and two longer (3.05 Å) Pt–Pt bond lengths. In the third Pt site, Pt is bonded in a 6-coordinate geometry to six equivalent Pr atoms.
DOI: 10.17188/1275882
title: Materials Data on GaI2 by Materials Project

description: GaI2 crystallizes in the trigonal R3c space group. The structure is one-dimensional and consists of eighteen GaI2 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded to four I1- atoms to form distorted edge-sharing GaI4 trigonal pyramids. There are a spread of Ga–I bond distances ranging from 3.21–3.44 Å. In the second Ga2+ site, Ga2+ is bonded to four I1- atoms to form edge-sharing GaI4 tetrahedra. There are a spread of Ga–I bond distances ranging from 2.58–2.62 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two Ga2+ atoms. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to two Ga2+ atoms. In the third I1- site, I1- is bonded in a distorted single-bond geometry to two Ga2+ atoms. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two Ga2+ atoms.
DOI: 10.17188/1275883
title: Materials Data on Si3As4 by Materials Project

description: Si3As4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Si4+ is bonded to four equivalent As3- atoms to form corner-sharing SiAs4 tetrahedra. All Si–As bond lengths are 2.43 Å. As3- is bonded in a trigonal non-coplanar geometry to three equivalent Si4+ atoms.
DOI: 10.17188/1275884
title: Materials Data on N2 by Materials Project

description: N2 is gamma nitrogen structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is zero-dimensional and consists of two nitrogen molecules. N is bonded in a single-bond geometry to one N atom. The N–N bond length is 1.11 Å.
DOI: 10.17188/1275886
title: Materials Data on YbHg2 by Materials Project

description: YbHg2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Yb is bonded to twelve equivalent Hg atoms to form a mixture of edge and face-sharing YbHg12 cuboctahedra. All Yb–Hg bond lengths are 3.38 Å. Hg is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Hg atoms. All Hg–Hg bond lengths are 2.87 Å.
DOI: 10.17188/1275887
title: Materials Data on Nb3Te by Materials Project

description: Nb3Te crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four equivalent Te atoms. Both Nb–Nb bond lengths are 2.65 Å. All Nb–Te bond lengths are 2.96 Å. Te is bonded to twelve equivalent Nb atoms to form a mixture of edge and face-sharing TeNb12 cuboctahedra.
DOI: 10.17188/1275888
title: Materials Data on Tl3PbBr5 by Materials Project

description: Tl3PbBr5 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to seven Br1- atoms to form distorted TlBr7 pentagonal bipyramids that share a cornercorner with one PbBr7 pentagonal bipyramid, edges with two equivalent PbBr7 pentagonal bipyramids, a faceface with one PbBr7 pentagonal bipyramid, and faces with two equivalent TlBr7 pentagonal bipyramids. There are a spread of Tl–Br bond distances ranging from 3.17–3.58 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.25–3.87 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.30–4.08 Å. Pb2+ is bonded to seven Br1- atoms to form distorted PbBr7 pentagonal bipyramids that share a cornercorner with one TlBr7 pentagonal bipyramid, edges with two equivalent TlBr7 pentagonal bipyramids, a faceface with one TlBr7 pentagonal bipyramid, and faces with two equivalent PbBr7 pentagonal bipyramids. There are a spread of Pb–Br bond distances ranging from 2.91–3.49 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four Tl1+ and two equivalent Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to four Tl1+ and two equivalent Pb2+ atoms. In the third Br1- site, Br1- is bonded to five Tl1+ and one Pb2+ atom to form distorted BrTl5Pb pentagonal pyramids that share corners with three equivalent BrTl4Pb2 octahedra, corners with four equivalent BrTl5 trigonal bipyramids, edges with two equivalent BrTl5Pb pentagonal pyramids, edges with two equivalent BrTl5 trigonal bipyramids, and faces with two equivalent BrTl4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 29–55°. In the fourth Br1- site, Br1- is bonded to four Tl1+ and two equivalent Pb2+ atoms to form BrTl4Pb2 octahedra that share corners with four equivalent BrTl4Pb2 octahedra, corners with three equivalent BrTl5Pb pentagonal pyramids, corners with two equivalent BrTl5 trigonal bipyramids, an edgeedge with one BrTl5 trigonal bipyramid, faces with two equivalent BrTl5Pb pentagonal pyramids, and a faceface with one BrTl5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–43°. In the fifth Br1- site, Br1- is bonded to five Tl1+ atoms to form distorted BrTl5 trigonal bipyramids that share corners with two equivalent BrTl4Pb2 octahedra, corners with four equivalent BrTl5Pb pentagonal pyramids, an edgeedge with one BrTl4Pb2 octahedra, edges with two equivalent BrTl5Pb pentagonal pyramids, edges with two equivalent BrTl5 trigonal bipyramids, and a faceface with one BrTl4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 38–43°.
DOI: 10.17188/1275889
title: Materials Data on KTaN2 by Materials Project

description: KTaN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.86–2.91 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.92–3.07 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four N3- atoms to form corner-sharing TaN4 tetrahedra. There is one shorter (1.94 Å) and three longer (1.95 Å) Ta–N bond length. In the second Ta5+ site, Ta5+ is bonded to four N3- atoms to form corner-sharing TaN4 tetrahedra. All Ta–N bond lengths are 1.95 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Ta5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Ta5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Ta5+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1275890
title: Materials Data on Cs3Li2Cl5 by Materials Project

description: Cs3Li2Cl5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.54–3.73 Å. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.58–3.71 Å. Li1+ is bonded to four Cl1- atoms to form corner-sharing LiCl4 tetrahedra. There are a spread of Li–Cl bond distances ranging from 2.36–2.44 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and three equivalent Li1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to six Cs1+ and one Li1+ atom. In the third Cl1- site, Cl1- is bonded in a body-centered cubic geometry to eight Cs1+ atoms.
DOI: 10.17188/1275892
title: Materials Data on Tb4Bi3 by Materials Project

description: Tb4Bi3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Tb is bonded to six equivalent Bi atoms to form a mixture of distorted edge, corner, and face-sharing TbBi6 octahedra. The corner-sharing octahedra tilt angles range from 18–49°. There are three shorter (3.17 Å) and three longer (3.37 Å) Tb–Bi bond lengths. Bi is bonded to eight equivalent Tb atoms to form a mixture of distorted edge, corner, and face-sharing BiTb8 hexagonal bipyramids.
DOI: 10.17188/1275893
title: Materials Data on Mn2Os(CN)6 by Materials Project

description: Mn2Os(CN)6 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent N3- atoms to form edge-sharing MnN6 octahedra. There are three shorter (2.25 Å) and three longer (2.26 Å) Mn–N bond lengths. Os2- is bonded in an octahedral geometry to six equivalent C+2.67+ atoms. All Os–C bond lengths are 2.01 Å. C+2.67+ is bonded in a linear geometry to one Os2- and one N3- atom. The C–N bond length is 1.19 Å. N3- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one C+2.67+ atom.
DOI: 10.17188/1275894
title: Materials Data on VCl4 by Materials Project

description: VCl4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of four vanadium(iv) chloride molecules. V4+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are three shorter (2.14 Å) and one longer (2.15 Å) V–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one V4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one V4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one V4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one V4+ atom.
DOI: 10.17188/1275895
title: Materials Data on YMg4Cu by Materials Project

description: YMg4Cu crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to eleven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.14–3.28 Å. In the second Mg site, Mg is bonded in a distorted water-like geometry to one Mg and two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.69 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to four Mg and one Cu atom. Both Mg–Mg bond lengths are 3.11 Å. The Mg–Cu bond length is 2.83 Å. In the fourth Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg and one Cu atom. The Mg–Cu bond length is 2.83 Å. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. In the sixth Mg site, Mg is bonded in a distorted square co-planar geometry to four equivalent Cu atoms. All Mg–Cu bond lengths are 2.98 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to four equivalent Cu atoms. All Y–Cu bond lengths are 2.96 Å. In the second Y site, Y is bonded in a 4-coordinate geometry to four equivalent Cu atoms. All Y–Cu bond lengths are 2.97 Å. Cu is bonded in a 9-coordinate geometry to five Mg and four Y atoms.
DOI: 10.17188/1275896
title: Materials Data on PrBC by Materials Project

description: PrBC crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to five B and five C atoms. There are a spread of Pr–B bond distances ranging from 2.96–3.05 Å. There are a spread of Pr–C bond distances ranging from 2.56–2.95 Å. In the second Pr site, Pr is bonded in a 11-coordinate geometry to six B and five C atoms. There are a spread of Pr–B bond distances ranging from 2.73–3.03 Å. There are a spread of Pr–C bond distances ranging from 2.66–3.06 Å. In the third Pr site, Pr is bonded in a 8-coordinate geometry to four B and five C atoms. There are a spread of Pr–B bond distances ranging from 2.81–3.09 Å. There are a spread of Pr–C bond distances ranging from 2.56–3.04 Å. In the fourth Pr site, Pr is bonded in a 11-coordinate geometry to five B and six C atoms. There are a spread of Pr–B bond distances ranging from 2.68–3.04 Å. There are a spread of Pr–C bond distances ranging from 2.64–3.11 Å. In the fifth Pr site, Pr is bonded in a 2-coordinate geometry to six B and four C atoms. There are a spread of Pr–B bond distances ranging from 2.77–2.88 Å. There are a spread of Pr–C bond distances ranging from 2.74–2.77 Å. There are five inequivalent B sites. In the first B site, B is bonded in a bent 150 degrees geometry to five Pr and two C atoms. Both B–C bond lengths are 1.48 Å. In the second B site, B is bonded in a distorted single-bond geometry to six Pr and one C atom. The B–C bond length is 1.50 Å. In the third B site, B is bonded in a bent 150 degrees geometry to five Pr and two C atoms. There is one shorter (1.47 Å) and one longer (1.49 Å) B–C bond length. In the fourth B site, B is bonded in a distorted single-bond geometry to five Pr and one C atom. The B–C bond length is 1.49 Å. In the fifth B site, B is bonded in a distorted bent 150 degrees geometry to five Pr and two C atoms. There is one shorter (1.47 Å) and one longer (1.49 Å) B–C bond length. There are five inequivalent C sites. In the first C site, C is bonded in a distorted bent 150 degrees geometry to five Pr and two B atoms. In the second C site, C is bonded in a distorted bent 150 degrees geometry to five Pr and two B atoms. In the third C site, C is bonded in a 1-coordinate geometry to five Pr and one B atom. In the fourth C site, C is bonded in a distorted bent 150 degrees geometry to five Pr and two B atoms. In the fifth C site, C is bonded in a distorted octahedral geometry to five Pr and one B atom.
DOI: 10.17188/1275897
title: Materials Data on Dy4CdRh by Materials Project

description: Dy4RhCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Rh and two equivalent Cd atoms. Both Dy–Rh bond lengths are 3.49 Å. Both Dy–Cd bond lengths are 3.27 Å. In the second Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent Cd atoms. All Dy–Rh bond lengths are 2.82 Å. All Dy–Cd bond lengths are 3.42 Å. In the third Dy site, Dy is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two equivalent Cd atoms. Both Dy–Rh bond lengths are 2.82 Å. Both Dy–Cd bond lengths are 3.49 Å. Rh is bonded in a 6-coordinate geometry to nine Dy atoms. Cd is bonded to nine Dy and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdDy9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.11 Å.
DOI: 10.17188/1275898
title: Materials Data on CaInCu4 by Materials Project

description: CaCu4In crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to twelve equivalent Cu and four equivalent In atoms. All Ca–Cu bond lengths are 3.01 Å. All Ca–In bond lengths are 3.14 Å. Cu is bonded to three equivalent Ca, six equivalent Cu, and three equivalent In atoms to form a mixture of face, edge, and corner-sharing CuCa3In3Cu6 cuboctahedra. There are three shorter (2.55 Å) and three longer (2.58 Å) Cu–Cu bond lengths. All Cu–In bond lengths are 3.01 Å. In is bonded in a 4-coordinate geometry to four equivalent Ca and twelve equivalent Cu atoms.