cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1674612
title: Materials Data on SrCaMnGaO5 by Materials Project

description: SrCaMnGaO5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.87 Å. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.59 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mn–O bond distances ranging from 1.96–2.32 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mn–O bond distances ranging from 1.96–2.27 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two MnO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Ga–O bond distances ranging from 1.84–1.93 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, and two Mn3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, and two Mn3+ atoms. In the third O2- site, O2- is bonded to one Sr2+, one Ca2+, and two equivalent Ga3+ atoms to form distorted corner-sharing OSrCaGa2 tetrahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ca2+, one Mn3+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, one Mn3+, and one Ga3+ atom.
DOI: 10.17188/1674613
title: Materials Data on Ho2CoSi2 by Materials Project

description: Ho2CoSi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Ho–Si bond distances ranging from 2.87–3.24 Å. In the second Ho3+ site, Ho3+ is bonded to six Si4- atoms to form distorted HoSi6 pentagonal pyramids that share corners with four equivalent HoSi6 pentagonal pyramids, corners with four equivalent CoSi4 tetrahedra, edges with six equivalent HoSi6 pentagonal pyramids, edges with two equivalent CoSi4 tetrahedra, and a faceface with one HoSi6 pentagonal pyramid. There are a spread of Ho–Si bond distances ranging from 2.84–3.11 Å. Co2+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with four equivalent HoSi6 pentagonal pyramids, corners with two equivalent CoSi4 tetrahedra, edges with two equivalent HoSi6 pentagonal pyramids, and edges with two equivalent CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.34–2.50 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Ho3+, three equivalent Co2+, and one Si4- atom. The Si–Si bond length is 2.75 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Ho3+, one Co2+, and one Si4- atom. The Si–Si bond length is 2.57 Å.
DOI: 10.17188/1674614
title: Materials Data on LiWN2 by Materials Project

description: LiWN2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Li1+ is bonded to six N3- atoms to form distorted LiN6 pentagonal pyramids that share corners with nine equivalent WN6 octahedra, edges with three equivalent WN6 octahedra, edges with six equivalent LiN6 pentagonal pyramids, and a faceface with one WN6 octahedra. The corner-sharing octahedra tilt angles range from 3–46°. There are three shorter (2.19 Å) and three longer (2.36 Å) Li–N bond lengths. W5+ is bonded to six N3- atoms to form WN6 octahedra that share corners with nine equivalent LiN6 pentagonal pyramids, edges with six equivalent WN6 octahedra, edges with three equivalent LiN6 pentagonal pyramids, and a faceface with one LiN6 pentagonal pyramid. There are three shorter (2.09 Å) and three longer (2.10 Å) W–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Li1+ and three equivalent W5+ atoms to form a mixture of distorted face, edge, and corner-sharing NLi3W3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 0–45°. In the second N3- site, N3- is bonded to three equivalent Li1+ and three equivalent W5+ atoms to form a mixture of face, edge, and corner-sharing NLi3W3 octahedra.
DOI: 10.17188/1674615
title: Materials Data on K2Al2O7 by Materials Project

description: K2Al2O7 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.83–3.36 Å. Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.72 Å) and two longer (1.86 Å) Al–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four equivalent K and one Al atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Al atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Al atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K and two equivalent Al atoms.
DOI: 10.17188/1674616
title: Materials Data on CsNdS2 by Materials Project

description: CsNdS2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Cs–S bond lengths are 3.52 Å. Nd3+ is bonded to six equivalent S2- atoms to form edge-sharing NdS6 octahedra. All Nd–S bond lengths are 2.88 Å. S2- is bonded to three equivalent Cs1+ and three equivalent Nd3+ atoms to form a mixture of distorted face, edge, and corner-sharing SCs3Nd3 octahedra. The corner-sharing octahedra tilt angles range from 0–41°.
DOI: 10.17188/1674617
title: Materials Data on Li3CoSiCO7 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: 10.17188/1674618
title: Materials Data on RbLiMg6 by Materials Project

description: RbLiMg6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to two equivalent Li and ten Mg atoms to form a mixture of corner and face-sharing RbLi2Mg10 cuboctahedra. Both Rb–Li bond lengths are 3.25 Å. There are a spread of Rb–Mg bond distances ranging from 3.44–3.63 Å. Li is bonded in a 10-coordinate geometry to two equivalent Rb and eight Mg atoms. There are a spread of Li–Mg bond distances ranging from 3.36–3.41 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Rb, one Li, and eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.19–3.43 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to two equivalent Rb, two equivalent Li, and five Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.36 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Li and six Mg atoms. Both Mg–Mg bond lengths are 3.26 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb and eight Mg atoms.
DOI: 10.17188/1674619
title: Materials Data on MnH7C3NO6 by Materials Project

description: MnH3(CO2)3NH4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four ammonium molecules and one MnH3(CO2)3 framework. In the MnH3(CO2)3 framework, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.17–2.25 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one C2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one C2+ atom.
DOI: 10.17188/1674620
title: Materials Data on Li2AlCoO4 by Materials Project

description: Li2CoAlO4 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent AlO6 octahedra, edges with three equivalent CoO6 octahedra, edges with three equivalent AlO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.12–2.17 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent AlO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are four shorter (2.00 Å) and two longer (2.03 Å) Co–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent AlO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There is four shorter (1.94 Å) and two longer (1.95 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, two equivalent Co3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi3AlCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to three equivalent Li1+, one Co3+, and two equivalent Al3+ atoms to form a mixture of edge and corner-sharing OLi3Al2Co octahedra. The corner-sharing octahedra tilt angles range from 0–4°.
DOI: 10.17188/1674621
title: Materials Data on Ho5Ir2 by Materials Project

description: Ho5Ir2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 2-coordinate geometry to three equivalent Ir atoms. There are a spread of Ho–Ir bond distances ranging from 2.73–3.31 Å. In the second Ho site, Ho is bonded to four equivalent Ir atoms to form distorted edge-sharing HoIr4 tetrahedra. There are two shorter (2.87 Å) and two longer (2.93 Å) Ho–Ir bond lengths. In the third Ho site, Ho is bonded in a 3-coordinate geometry to three equivalent Ir atoms. There are a spread of Ho–Ir bond distances ranging from 2.85–3.01 Å. Ir is bonded in a 8-coordinate geometry to eight Ho atoms.
DOI: 10.17188/1674622
title: Materials Data on Mg5Ga by Materials Project

description: Mg5Ga crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with eighteen MgMg10Ga2 cuboctahedra, edges with four equivalent GaMg12 cuboctahedra, edges with fourteen MgMg10Ga2 cuboctahedra, faces with four equivalent GaMg12 cuboctahedra, and faces with sixteen MgMg9Ga3 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.17 Å. Both Mg–Ga bond lengths are 3.15 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ga atoms to form distorted MgMg9Ga3 cuboctahedra that share corners with six equivalent GaMg12 cuboctahedra, corners with twelve equivalent MgMg9Ga3 cuboctahedra, edges with eighteen MgMg10Ga2 cuboctahedra, faces with four equivalent GaMg12 cuboctahedra, and faces with sixteen MgMg10Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.17 Å. All Mg–Ga bond lengths are 3.09 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with eighteen MgMg10Ga2 cuboctahedra, edges with four equivalent GaMg12 cuboctahedra, edges with fourteen MgMg9Ga3 cuboctahedra, faces with four equivalent GaMg12 cuboctahedra, and faces with sixteen MgMg10Ga2 cuboctahedra. There are two shorter (3.08 Å) and one longer (3.12 Å) Mg–Mg bond lengths. Both Mg–Ga bond lengths are 3.15 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with eighteen MgMg10Ga2 cuboctahedra, edges with four equivalent GaMg12 cuboctahedra, edges with fourteen MgMg9Ga3 cuboctahedra, faces with four equivalent GaMg12 cuboctahedra, and faces with sixteen MgMg10Ga2 cuboctahedra. There are four shorter (3.08 Å) and two longer (3.12 Å) Mg–Mg bond lengths. Both Mg–Ga bond lengths are 3.15 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with eighteen MgMg10Ga2 cuboctahedra, edges with four equivalent GaMg12 cuboctahedra, edges with fourteen MgMg9Ga3 cuboctahedra, faces with four equivalent GaMg12 cuboctahedra, and faces with sixteen MgMg10Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.17 Å. Both Mg–Ga bond lengths are 3.15 Å. Ga is bonded to twelve Mg atoms to form GaMg12 cuboctahedra that share corners with six equivalent GaMg12 cuboctahedra, corners with twelve equivalent MgMg9Ga3 cuboctahedra, edges with six equivalent GaMg12 cuboctahedra, edges with twelve MgMg10Ga2 cuboctahedra, and faces with twenty MgMg10Ga2 cuboctahedra.
DOI: 10.17188/1674624
title: Materials Data on Li4Ni3BiO8 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: 10.17188/1674625
title: Materials Data on MnNF3 by Materials Project

description: (MnF3)2N2 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one ammonia molecule and one MnF3 framework. In the MnF3 framework, Mn2+ is bonded to six equivalent F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–F bond lengths are 1.99 Å. F1- is bonded in a linear geometry to two equivalent Mn2+ atoms.
DOI: 10.17188/1674626
title: Materials Data on Ho6Al7Cu16 by Materials Project

description: Ho6Cu16Al7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to eight Cu and four equivalent Al atoms. There are four shorter (2.96 Å) and four longer (3.04 Å) Ho–Cu bond lengths. All Ho–Al bond lengths are 3.12 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 7-coordinate geometry to three equivalent Ho, three equivalent Cu, and four Al atoms. All Cu–Cu bond lengths are 2.70 Å. There are one shorter (2.57 Å) and three longer (2.70 Å) Cu–Al bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ho, six Cu, and three equivalent Al atoms. All Cu–Cu bond lengths are 2.69 Å. All Cu–Al bond lengths are 2.52 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. In the second Al site, Al is bonded to four equivalent Ho and eight Cu atoms to form a mixture of distorted corner and face-sharing AlHo4Cu8 cuboctahedra.
DOI: 10.17188/1674627
title: Materials Data on TbV(SeO4)2 by Materials Project

description: TbV(SeO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.70 Å. In the second Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.64 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.45 Å. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.76 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.74 Å) and two longer (1.75 Å) Se–O bond length. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.78 Å) Se–O bond length. In the fourth Se4+ site, Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.76 Å) Se–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Tb3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Tb3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Tb3+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent V5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tb3+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tb3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent V5+ and one Se4+ atom.
DOI: 10.17188/1674629
title: Materials Data on Li3MnAs2 by Materials Project

description: Li3MnAs2 is Fluorite-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent As3- atoms to form LiAs4 tetrahedra that share corners with eight LiAs4 tetrahedra, corners with eight equivalent MnAs4 tetrahedra, and edges with six LiAs4 tetrahedra. All Li–As bond lengths are 2.66 Å. In the second Li1+ site, Li1+ is bonded to four equivalent As3- atoms to form LiAs4 tetrahedra that share corners with four equivalent MnAs4 tetrahedra, corners with twelve LiAs4 tetrahedra, edges with two equivalent MnAs4 tetrahedra, and edges with four equivalent LiAs4 tetrahedra. All Li–As bond lengths are 2.66 Å. In the third Li1+ site, Li1+ is bonded to four equivalent As3- atoms to form LiAs4 tetrahedra that share corners with sixteen LiAs4 tetrahedra, edges with two equivalent LiAs4 tetrahedra, and edges with four equivalent MnAs4 tetrahedra. All Li–As bond lengths are 2.53 Å. Mn3+ is bonded to four equivalent As3- atoms to form MnAs4 tetrahedra that share corners with four equivalent MnAs4 tetrahedra, corners with twelve LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. All Mn–As bond lengths are 2.53 Å. As3- is bonded in a body-centered cubic geometry to six Li1+ and two equivalent Mn3+ atoms.
DOI: 10.17188/1674631
title: Materials Data on Cr4CN4 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: 10.17188/1674632
title: Materials Data on Sr4LiSm2Ta2O12 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: 10.17188/1674633
title: Materials Data on Ag(Te5Au2)2 by Materials Project

description: (AuTe2)4AgTe2 is Calaverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one AgTe2 sheet oriented in the (0, 0, 1) direction and four AuTe2 sheets oriented in the (0, 0, 1) direction. In the AgTe2 sheet, Ag1+ is bonded to six equivalent Te+1.40- atoms to form edge-sharing AgTe6 octahedra. There are two shorter (2.80 Å) and four longer (2.95 Å) Ag–Te bond lengths. Te+1.40- is bonded in a 6-coordinate geometry to three equivalent Ag1+ atoms. In each AuTe2 sheet, Au+3.25+ is bonded to six Te+1.40- atoms to form edge-sharing AuTe6 octahedra. There are a spread of Au–Te bond distances ranging from 2.77–2.95 Å. There are two inequivalent Te+1.40- sites. In the first Te+1.40- site, Te+1.40- is bonded in a 3-coordinate geometry to three equivalent Au+3.25+ atoms. In the second Te+1.40- site, Te+1.40- is bonded in a 3-coordinate geometry to three equivalent Au+3.25+ atoms.
DOI: 10.17188/1674634
title: Materials Data on Ce3Rh4Pb13 by Materials Project

description: Ce3Rh4Pb13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Rh and twelve equivalent Pb atoms. All Ce–Rh bond lengths are 3.61 Å. There are four shorter (3.58 Å) and eight longer (3.59 Å) Ce–Pb bond lengths. Rh is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Pb atoms. All Rh–Pb bond lengths are 2.79 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to three equivalent Ce, two equivalent Rh, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.14–3.50 Å. In the second Pb site, Pb is bonded in a cuboctahedral geometry to twelve equivalent Pb atoms.