cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1274996
title: Materials Data on Cs3LiI4 by Materials Project

description: Cs3LiI4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six I1- atoms to form distorted CsI6 pentagonal pyramids that share corners with four equivalent CsI6 octahedra, corners with four equivalent LiI4 tetrahedra, edges with two equivalent CsI6 octahedra, and faces with two equivalent CsI6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Cs–I bond distances ranging from 3.88–3.94 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent I1- atoms. There are four shorter (3.83 Å) and two longer (3.98 Å) Cs–I bond lengths. In the third Cs1+ site, Cs1+ is bonded to six I1- atoms to form CsI6 octahedra that share corners with four equivalent CsI6 octahedra, corners with four equivalent CsI6 pentagonal pyramids, corners with four equivalent LiI4 tetrahedra, edges with two equivalent CsI6 octahedra, edges with two equivalent CsI6 pentagonal pyramids, and faces with two equivalent CsI6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cs–I bond distances ranging from 3.85–4.00 Å. Li1+ is bonded to four I1- atoms to form LiI4 tetrahedra that share corners with four equivalent CsI6 octahedra, corners with four equivalent CsI6 pentagonal pyramids, and corners with two equivalent LiI4 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are two shorter (2.87 Å) and two longer (2.89 Å) Li–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to six Cs1+ atoms to form distorted ICs6 pentagonal pyramids that share corners with four equivalent ICs5Li octahedra, corners with four equivalent ICs6 pentagonal pyramids, edges with two equivalent ICs5Li octahedra, edges with two equivalent ICs6 pentagonal pyramids, and faces with two equivalent ICs6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 40°. In the second I1- site, I1- is bonded to five Cs1+ and one Li1+ atom to form distorted ICs5Li octahedra that share corners with eight equivalent ICs5Li octahedra, corners with two equivalent ICs6 pentagonal pyramids, edges with four equivalent ICs5Li octahedra, an edgeedge with one ICs6 pentagonal pyramid, and faces with two equivalent ICs5Li octahedra. The corner-sharing octahedra tilt angles range from 43–52°. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Li1+ atoms.
DOI: 10.17188/1274997
title: Materials Data on Fe3Se4 by Materials Project

description: Fe3Se4 is MAX Phase-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Fe3Se4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are three shorter (2.40 Å) and three longer (2.48 Å) Fe–Se bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are four shorter (2.53 Å) and two longer (2.55 Å) Fe–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Fe+2.67+ atoms to form a mixture of distorted corner and edge-sharing SeFe6 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Fe+2.67+ atoms.
DOI: 10.17188/1274998
title: Materials Data on Tl2HgGeTe4 by Materials Project

description: HgTl2GeTe4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Hg2+ is bonded to four equivalent Te2- atoms to form distorted HgTe4 tetrahedra that share edges with two equivalent GeTe4 tetrahedra. All Hg–Te bond lengths are 2.91 Å. Tl1+ is bonded in a 10-coordinate geometry to two equivalent Tl1+ and eight equivalent Te2- atoms. Both Tl–Tl bond lengths are 3.60 Å. There are four shorter (3.56 Å) and four longer (3.75 Å) Tl–Te bond lengths. Ge4+ is bonded to four equivalent Te2- atoms to form GeTe4 tetrahedra that share edges with two equivalent HgTe4 tetrahedra. All Ge–Te bond lengths are 2.66 Å. Te2- is bonded in a 6-coordinate geometry to one Hg2+, four equivalent Tl1+, and one Ge4+ atom.
DOI: 10.17188/1274999
title: Materials Data on Zr(FeSi)2 by Materials Project

description: Zr(FeSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr2+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Zr–Si bond lengths are 2.98 Å. Fe3+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing FeSi4 tetrahedra. All Fe–Si bond lengths are 2.24 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Zr2+, four equivalent Fe3+, and one Si4- atom. The Si–Si bond length is 2.40 Å.
DOI: 10.17188/1275000
title: Materials Data on Ta3Au by Materials Project

description: AuTa3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ta is bonded in a 6-coordinate geometry to two equivalent Ta and four equivalent Au atoms. Both Ta–Ta bond lengths are 2.62 Å. All Ta–Au bond lengths are 2.93 Å. Au is bonded to twelve equivalent Ta atoms to form a mixture of edge and face-sharing AuTa12 cuboctahedra.
DOI: 10.17188/1275001
title: Materials Data on VIr by Materials Project

description: IrV is alpha iridium vanadium structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. V is bonded in a 9-coordinate geometry to one V and eight equivalent Ir atoms. The V–V bond length is 2.38 Å. All V–Ir bond lengths are 2.66 Å. Ir is bonded in a 8-coordinate geometry to eight equivalent V atoms.
DOI: 10.17188/1275002
title: Materials Data on Lu7Sb3 by Materials Project

description: Lu7Sb3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are five inequivalent Lu sites. In the first Lu site, Lu is bonded in a 4-coordinate geometry to one Lu and four Sb atoms. The Lu–Lu bond length is 3.70 Å. There are a spread of Lu–Sb bond distances ranging from 2.98–3.42 Å. In the second Lu site, Lu is bonded in a square co-planar geometry to four equivalent Sb atoms. All Lu–Sb bond lengths are 3.10 Å. In the third Lu site, Lu is bonded in a 3-coordinate geometry to two equivalent Lu and three Sb atoms. Both Lu–Lu bond lengths are 3.42 Å. There are two shorter (3.12 Å) and one longer (3.30 Å) Lu–Sb bond lengths. In the fourth Lu site, Lu is bonded to five Sb atoms to form a mixture of distorted corner and edge-sharing LuSb5 trigonal bipyramids. There are a spread of Lu–Sb bond distances ranging from 2.99–3.21 Å. In the fifth Lu site, Lu is bonded to twelve Lu atoms to form distorted face-sharing LuLu12 cuboctahedra. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to eight Lu atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to nine Lu atoms.
DOI: 10.17188/1275003
title: Materials Data on Ca3(B3Rh4)2 by Materials Project

description: Ca3Rh8B6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to one Ca, ten Rh, and six equivalent B atoms. The Ca–Ca bond length is 3.12 Å. There are a spread of Ca–Rh bond distances ranging from 3.05–3.28 Å. There are two shorter (2.97 Å) and four longer (3.20 Å) Ca–B bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to two equivalent Ca, twelve Rh, and six B atoms. There are four shorter (3.15 Å) and eight longer (3.17 Å) Ca–Rh bond lengths. There are four shorter (3.22 Å) and two longer (3.27 Å) Ca–B bond lengths. In the third Ca site, Ca is bonded in a 6-coordinate geometry to one Ca, ten Rh, and six equivalent B atoms. The Ca–Ca bond length is 3.12 Å. There are a spread of Ca–Rh bond distances ranging from 3.05–3.28 Å. There are two shorter (2.97 Å) and four longer (3.20 Å) Ca–B bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted square co-planar geometry to four Ca and four B atoms. There are two shorter (2.17 Å) and two longer (2.21 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a distorted square co-planar geometry to four Ca and four B atoms. There are two shorter (2.14 Å) and two longer (2.21 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Ca and four equivalent B atoms. All Rh–B bond lengths are 2.13 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 5-coordinate geometry to three equivalent Ca and five Rh atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Ca and six Rh atoms. There are two shorter (3.22 Å) and one longer (3.27 Å) B–Ca bond lengths. All B–Rh bond lengths are 2.17 Å. In the third B site, B is bonded in a 6-coordinate geometry to three equivalent Ca and six Rh atoms. Both B–Rh bond lengths are 2.21 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to three equivalent Ca and six Rh atoms. Both B–Rh bond lengths are 2.21 Å.
DOI: 10.17188/1275004
title: Materials Data on Ta4Se9I8 by Materials Project

description: Ta4Se9I8 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four Ta4Se9I8 clusters. there are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to five Se+1.33- and two I1- atoms to form a mixture of face and corner-sharing TaSe5I2 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.61–2.69 Å. There are one shorter (2.74 Å) and one longer (2.77 Å) Ta–I bond lengths. In the second Ta5+ site, Ta5+ is bonded to five Se+1.33- and two I1- atoms to form a mixture of face and corner-sharing TaSe5I2 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.62–2.69 Å. Both Ta–I bond lengths are 2.75 Å. In the third Ta5+ site, Ta5+ is bonded to five Se+1.33- and two I1- atoms to form a mixture of face and corner-sharing TaSe5I2 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.61–2.68 Å. There are one shorter (2.75 Å) and one longer (2.76 Å) Ta–I bond lengths. In the fourth Ta5+ site, Ta5+ is bonded to five Se+1.33- and two I1- atoms to form a mixture of face and corner-sharing TaSe5I2 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.59–2.68 Å. There are one shorter (2.77 Å) and one longer (2.83 Å) Ta–I bond lengths. There are nine inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the second Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the third Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the fourth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the fifth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the sixth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the seventh Se+1.33- site, Se+1.33- is bonded in a 4-coordinate geometry to four Ta5+ atoms. In the eighth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the ninth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two Ta5+ atoms. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the fifth I1- site, I1- is bonded in a distorted single-bond geometry to one Ta5+ atom. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the seventh I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the eighth I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom.
DOI: 10.17188/1275005
title: Materials Data on Pr7CoI12 by Materials Project

description: Pr7CoI12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to one Co and five I atoms to form a mixture of distorted edge and corner-sharing PrCoI5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The Pr–Co bond length is 2.78 Å. There are a spread of Pr–I bond distances ranging from 3.21–3.52 Å. In the second Pr site, Pr is bonded to six equivalent I atoms to form edge-sharing PrI6 octahedra. All Pr–I bond lengths are 3.17 Å. Co is bonded in an octahedral geometry to six equivalent Pr atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three equivalent Pr atoms.
DOI: 10.17188/1275006
title: Materials Data on NdIr5 by Materials Project

description: NdIr5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are six shorter (3.09 Å) and twelve longer (3.44 Å) Nd–Ir bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Nd and eight Ir atoms to form a mixture of edge, face, and corner-sharing IrNd4Ir8 cuboctahedra. There are four shorter (2.66 Å) and four longer (2.68 Å) Ir–Ir bond lengths. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Ir atoms.
DOI: 10.17188/1275007
title: Materials Data on Mg3Pt by Materials Project

description: Mg3Pt is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to four equivalent Pt atoms. There are one shorter (2.73 Å) and three longer (3.04 Å) Mg–Pt bond lengths. In the second Mg site, Mg is bonded in a trigonal planar geometry to three equivalent Pt atoms. All Mg–Pt bond lengths are 2.67 Å. Pt is bonded in a 5-coordinate geometry to eleven Mg atoms.
DOI: 10.17188/1275008
title: Materials Data on Ca2CdSb2 by Materials Project

description: Ca2CdSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form distorted CaSb6 octahedra that share corners with two equivalent CaSb6 octahedra, corners with seven equivalent CaSb5 square pyramids, corners with six equivalent CdSb4 tetrahedra, edges with six equivalent CaSb6 octahedra, an edgeedge with one CaSb5 square pyramid, edges with three equivalent CdSb4 tetrahedra, and a faceface with one CaSb5 square pyramid. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ca–Sb bond distances ranging from 3.21–3.78 Å. In the second Ca2+ site, Ca2+ is bonded to five Sb3- atoms to form CaSb5 square pyramids that share corners with seven equivalent CaSb6 octahedra, corners with four equivalent CaSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one CaSb6 octahedra, edges with four equivalent CaSb5 square pyramids, edges with four equivalent CdSb4 tetrahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of Ca–Sb bond distances ranging from 3.17–3.24 Å. Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with six equivalent CaSb6 octahedra, corners with two equivalent CaSb5 square pyramids, corners with four equivalent CdSb4 tetrahedra, edges with three equivalent CaSb6 octahedra, and edges with four equivalent CaSb5 square pyramids. The corner-sharing octahedra tilt angles range from 25–70°. There are a spread of Cd–Sb bond distances ranging from 2.87–3.04 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ca2+ and two equivalent Cd2+ atoms. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Cd2+ atoms.
DOI: 10.17188/1275009
title: Materials Data on V3B4 by Materials Project

description: V3B4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to twelve B+1.50- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are eight shorter (2.30 Å) and four longer (2.36 Å) V–B bond lengths. In the second V2+ site, V2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of V–B bond distances ranging from 2.22–2.33 Å. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to seven V2+ and two equivalent B+1.50- atoms. Both B–B bond lengths are 1.76 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to six V2+ and three B+1.50- atoms. The B–B bond length is 1.73 Å.
DOI: 10.17188/1275010
title: Materials Data on Cr3(P2O7)2 (SG:2) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1275011
title: Materials Data on Cs2Se by Materials Project

description: Cs2Se crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Cs1+ is bonded in a distorted trigonal non-coplanar geometry to four equivalent Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.51–4.26 Å. Se2- is bonded in a 8-coordinate geometry to eight equivalent Cs1+ atoms.
DOI: 10.17188/1275012
title: Materials Data on Mg44Ir7 by Materials Project

description: Ir7Mg44 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and two Ir atoms. Both Mg–Mg bond lengths are 3.09 Å. There are one shorter (2.66 Å) and one longer (2.91 Å) Mg–Ir bond lengths. In the second Mg site, Mg is bonded in a distorted single-bond geometry to four Mg and one Ir atom. There are two shorter (3.05 Å) and two longer (3.34 Å) Mg–Mg bond lengths. The Mg–Ir bond length is 2.82 Å. In the third Mg site, Mg is bonded in a distorted linear geometry to two equivalent Ir atoms. Both Mg–Ir bond lengths are 2.81 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two Ir atoms. There are one shorter (2.75 Å) and one longer (2.95 Å) Mg–Ir bond lengths. In the fifth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mg and three equivalent Ir atoms. All Mg–Mg bond lengths are 3.03 Å. All Mg–Ir bond lengths are 2.86 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to twelve Mg atoms. There are three shorter (3.33 Å) and three longer (3.51 Å) Mg–Mg bond lengths. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to twelve Mg and two equivalent Ir atoms. There are a spread of Mg–Mg bond distances ranging from 2.86–3.47 Å. Both Mg–Ir bond lengths are 3.14 Å. In the eighth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ir atoms. All Mg–Ir bond lengths are 2.86 Å. In the ninth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and two equivalent Ir atoms. Both Mg–Ir bond lengths are 3.07 Å. In the tenth Mg site, Mg is bonded in a distorted trigonal planar geometry to three equivalent Mg and three equivalent Ir atoms. All Mg–Ir bond lengths are 2.69 Å. In the eleventh Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and two Ir atoms. There are one shorter (2.95 Å) and one longer (2.96 Å) Mg–Ir bond lengths. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to twelve Mg atoms to form a mixture of distorted face and corner-sharing IrMg12 cuboctahedra. In the second Ir site, Ir is bonded to twelve Mg atoms to form a mixture of face and corner-sharing IrMg12 cuboctahedra. In the third Ir site, Ir is bonded to twelve Mg atoms to form corner-sharing IrMg12 cuboctahedra.
DOI: 10.17188/1275014
title: Materials Data on Nd2WC2 by Materials Project

description: Nd2WC2 is Ilmenite-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Nd3+ is bonded in a 4-coordinate geometry to four C4- atoms. There are a spread of Nd–C bond distances ranging from 2.50–2.67 Å. W2+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing WC4 trigonal pyramids. There are two shorter (2.08 Å) and two longer (2.15 Å) W–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Nd3+ and two equivalent W2+ atoms to form a mixture of edge and corner-sharing CNd4W2 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. In the second C4- site, C4- is bonded to four equivalent Nd3+ and two equivalent W2+ atoms to form a mixture of edge and corner-sharing CNd4W2 octahedra. The corner-sharing octahedra tilt angles range from 33–54°.
DOI: 10.17188/1275016
title: Materials Data on SiPd2 by Materials Project

description: Pd2Si crystallizes in the hexagonal P-62m space group. The structure is two-dimensional and consists of one Pd3Si ribbon oriented in the (0, 0, 1) direction and one Pd3Si2 sheet oriented in the (0, 0, 1) direction. In the Pd3Si ribbon, Pd2+ is bonded in a 2-coordinate geometry to two equivalent Si4- atoms. Both Pd–Si bond lengths are 2.39 Å. Si4- is bonded in a 6-coordinate geometry to six equivalent Pd2+ atoms. In the Pd3Si2 sheet, Pd2+ is bonded in a bent 150 degrees geometry to two equivalent Si4- atoms. Both Pd–Si bond lengths are 2.37 Å. Si4- is bonded in a distorted trigonal planar geometry to three equivalent Pd2+ atoms.
DOI: 10.17188/1275017
title: Materials Data on Y4Si5Rh9 by Materials Project

description: Y4Rh9Si5 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to two Y, twelve Rh, and six Si atoms. There are one shorter (3.29 Å) and one longer (3.46 Å) Y–Y bond lengths. There are six shorter (3.27 Å) and six longer (3.38 Å) Y–Rh bond lengths. All Y–Si bond lengths are 3.21 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to one Y and nine equivalent Rh atoms. There are three shorter (3.03 Å) and six longer (3.09 Å) Y–Rh bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to five Y, four equivalent Rh, and three Si atoms. There are two shorter (2.77 Å) and two longer (2.78 Å) Rh–Rh bond lengths. There are two shorter (2.41 Å) and one longer (2.54 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Y and four Si atoms. All Rh–Si bond lengths are 2.45 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Y and six Rh atoms. In the second Si site, Si is bonded in a distorted cuboctahedral geometry to six equivalent Rh atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to three equivalent Y and six Rh atoms.