cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1276877
title: Materials Data on CsLu2Cu3Se5 by Materials Project

description: CsLu2Cu3Se5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.48–3.61 Å. Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share a cornercorner with one LuSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four equivalent LuSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Lu–Se bond distances ranging from 2.78–2.89 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and edges with four equivalent LuSe6 octahedra. There are two shorter (2.39 Å) and two longer (2.71 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent LuSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three equivalent LuSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–60°. There are a spread of Cu–Se bond distances ranging from 2.50–2.53 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Lu3+, and two equivalent Cu1+ atoms. In the second Se2- site, Se2- is bonded to one Cs1+, three equivalent Lu3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeCsLu3Cu2 octahedra. The corner-sharing octahedral tilt angles are 55°. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Lu3+, and three Cu1+ atoms.
DOI: 10.17188/1276878
title: Materials Data on ZrInAu2 by Materials Project

description: ZrAu2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Zr–Au bond lengths are 2.96 Å. Au is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent In atoms. All Au–In bond lengths are 2.96 Å. In is bonded in a body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1276879
title: Materials Data on TiNiSb by Materials Project

description: NiTiSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four nickel molecules and one TiSb framework. In the TiSb framework, Ti2+ is bonded to four equivalent Sb3- atoms to form corner-sharing TiSb4 tetrahedra. All Ti–Sb bond lengths are 2.67 Å. Sb3- is bonded to four equivalent Ti2+ atoms to form distorted corner-sharing SbTi4 tetrahedra.
DOI: 10.17188/1276880
title: Materials Data on Sr(InAu)3 by Materials Project

description: SrAu3In3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to eight Au and six equivalent In atoms. There are a spread of Sr–Au bond distances ranging from 3.43–3.73 Å. There are four shorter (3.65 Å) and two longer (3.90 Å) Sr–In bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 1-coordinate geometry to three equivalent Sr, two equivalent Au, and four In atoms. Both Au–Au bond lengths are 2.86 Å. There are a spread of Au–In bond distances ranging from 2.76–2.99 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to two equivalent Sr and seven In atoms. There are a spread of Au–In bond distances ranging from 2.83–2.98 Å. There are two inequivalent In sites. In the first In site, In is bonded to three equivalent Sr and four Au atoms to form distorted InSr3Au4 tetrahedra that share corners with two equivalent InAu7 hexagonal pyramids, corners with four equivalent InSr3Au4 tetrahedra, edges with two equivalent InAu7 hexagonal pyramids, edges with six equivalent InSr3Au4 tetrahedra, and faces with four equivalent InSr3Au4 tetrahedra. In the second In site, In is bonded to seven Au atoms to form distorted InAu7 hexagonal pyramids that share corners with four equivalent InSr3Au4 tetrahedra, edges with six equivalent InAu7 hexagonal pyramids, and edges with four equivalent InSr3Au4 tetrahedra.
DOI: 10.17188/1276882
title: Materials Data on Zr4CuP by Materials Project

description: Zr4CuP is Khatyrkite-derived structured and crystallizes in the tetragonal P4/mcc space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to two equivalent Cu and two equivalent P atoms. Both Zr–Cu bond lengths are 2.83 Å. Both Zr–P bond lengths are 2.77 Å. Cu is bonded in a 10-coordinate geometry to eight equivalent Zr and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.71 Å. P is bonded in a 10-coordinate geometry to eight equivalent Zr atoms.
DOI: 10.17188/1276883
title: Materials Data on Gd2Fe17 by Materials Project

description: Gd2Fe17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Gd–Fe bond distances ranging from 3.02–3.27 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Gd and nine Fe atoms to form FeGd3Fe9 cuboctahedra that share corners with fifteen FeGd2Fe10 cuboctahedra, edges with eight FeGd2Fe10 cuboctahedra, and faces with ten FeGd3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.65 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Gd and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.78 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Gd and thirteen Fe atoms. There are one shorter (2.40 Å) and three longer (2.61 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to two equivalent Gd and ten Fe atoms to form FeGd2Fe10 cuboctahedra that share corners with fourteen FeGd2Fe10 cuboctahedra, edges with six equivalent FeGd3Fe9 cuboctahedra, and faces with ten FeGd3Fe9 cuboctahedra.
DOI: 10.17188/1276884
title: Materials Data on Eu(SiRu)2 by Materials Project

description: EuRu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Eu–Si bond lengths are 3.30 Å. Ru3+ is bonded to four equivalent Si4- atoms to form a mixture of distorted edge and corner-sharing RuSi4 tetrahedra. All Ru–Si bond lengths are 2.39 Å. Si4- is bonded in a 4-coordinate geometry to four equivalent Eu2+ and four equivalent Ru3+ atoms.
DOI: 10.17188/1276885
title: Materials Data on Cs3BiSe3 (SG:198) 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: 10.17188/1276886
title: Materials Data on Cs5Mo21Se23 by Materials Project

description: Cs5Mo21Se23 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 10-coordinate geometry to ten Se atoms. There are a spread of Cs–Se bond distances ranging from 3.75–4.01 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine Se atoms. There are three shorter (3.75 Å) and six longer (3.87 Å) Cs–Se bond lengths. In the third Cs site, Cs is bonded in a 9-coordinate geometry to nine Se atoms. There are a spread of Cs–Se bond distances ranging from 3.72–4.00 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.63–2.71 Å. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.63–2.73 Å. In the third Mo site, Mo is bonded to five Se atoms to form a mixture of distorted edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.71 Å. In the fourth Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.60–2.72 Å. There are five inequivalent Se sites. In the first Se site, Se is bonded in a distorted pentagonal planar geometry to one Cs and four Mo atoms. In the second Se site, Se is bonded in a 6-coordinate geometry to two Cs and four Mo atoms. In the third Se site, Se is bonded in a 7-coordinate geometry to three Cs and four Mo atoms. In the fourth Se site, Se is bonded in a 7-coordinate geometry to three Cs and four Mo atoms. In the fifth Se site, Se is bonded in a 4-coordinate geometry to one Cs and three equivalent Mo atoms.
DOI: 10.17188/1276887
title: Materials Data on PuGa by Materials Project

description: PuGa crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a 5-coordinate geometry to one Pu and eight equivalent Ga atoms. The Pu–Pu bond length is 2.29 Å. There are four shorter (2.93 Å) and four longer (3.25 Å) Pu–Ga bond lengths. In the second Pu site, Pu is bonded in a 8-coordinate geometry to eight equivalent Ga atoms. All Pu–Ga bond lengths are 3.00 Å. Ga is bonded in a 10-coordinate geometry to eight Pu and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.55 Å.
DOI: 10.17188/1276888
title: Materials Data on CsTm2Cu3Se5 by Materials Project

description: CsTm2Cu3Se5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.49–3.63 Å. Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share a cornercorner with one TmSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four equivalent TmSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Tm–Se bond distances ranging from 2.80–2.91 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent TmSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three equivalent TmSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–60°. There are a spread of Cu–Se bond distances ranging from 2.50–2.54 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and edges with four equivalent TmSe6 octahedra. There are two shorter (2.39 Å) and two longer (2.74 Å) Cu–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Tm3+, and three Cu1+ atoms. In the second Se2- site, Se2- is bonded to one Cs1+, three equivalent Tm3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeCsTm3Cu2 octahedra. The corner-sharing octahedral tilt angles are 54°. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Tm3+, and two equivalent Cu1+ atoms.
DOI: 10.17188/1276889
title: Materials Data on Eu(PPd)2 by Materials Project

description: EuPd2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu2+ is bonded to eight equivalent P3- atoms to form EuP8 hexagonal bipyramids that share corners with sixteen equivalent PdP4 tetrahedra, edges with four equivalent EuP8 hexagonal bipyramids, edges with eight equivalent PdP4 tetrahedra, and faces with four equivalent EuP8 hexagonal bipyramids. All Eu–P bond lengths are 3.17 Å. Pd2+ is bonded to four equivalent P3- atoms to form PdP4 tetrahedra that share corners with eight equivalent EuP8 hexagonal bipyramids, corners with four equivalent PdP4 tetrahedra, edges with four equivalent EuP8 hexagonal bipyramids, and edges with four equivalent PdP4 tetrahedra. All Pd–P bond lengths are 2.50 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Eu2+, four equivalent Pd2+, and one P3- atom. The P–P bond length is 2.22 Å.
DOI: 10.17188/1276890
title: Materials Data on Yb2In by Materials Project

description: Yb2In is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 5-coordinate geometry to five equivalent In atoms. There are a spread of Yb–In bond distances ranging from 3.36–3.71 Å. In the second Yb site, Yb is bonded to four equivalent In atoms to form a mixture of distorted edge and corner-sharing YbIn4 tetrahedra. There are a spread of Yb–In bond distances ranging from 3.22–3.27 Å. In is bonded in a 9-coordinate geometry to nine Yb atoms.
DOI: 10.17188/1276891
title: Materials Data on Sm4Al23Ni6 by Materials Project

description: Sm4Ni6Al23 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Sm–Ni bond lengths are 3.28 Å. There are a spread of Sm–Al bond distances ranging from 3.07–3.39 Å. In the second Sm site, Sm is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Sm–Ni bond lengths are 3.27 Å. There are a spread of Sm–Al bond distances ranging from 3.08–3.34 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Sm and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.34–2.53 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.41–2.76 Å. In the third Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Sm and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.38–2.55 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded to two Sm, two equivalent Ni, and eight Al atoms to form distorted face-sharing AlSm2Al8Ni2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.72–3.00 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four Sm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.89–3.18 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Sm, three Ni, and one Al atom. In the fourth Al site, Al is bonded in a 3-coordinate geometry to one Sm, three equivalent Ni, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–2.77 Å. In the fifth Al site, Al is bonded in a distorted single-bond geometry to three Sm, one Ni, and four Al atoms. Both Al–Al bond lengths are 2.91 Å. In the sixth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Sm, three Ni, and one Al atom. In the seventh Al site, Al is bonded in a 3-coordinate geometry to three equivalent Sm and three equivalent Ni atoms. In the eighth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Sm, two Ni, and three Al atoms. In the ninth Al site, Al is bonded in a 2-coordinate geometry to three Sm, two equivalent Ni, and one Al atom. In the tenth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Sm, two Ni, and five Al atoms. In the eleventh Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to four equivalent Sm and six Al atoms.
DOI: 10.17188/1276893
title: Materials Data on Rb2CeCu3Te5 by Materials Project

description: Rb2CeCu3Te5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.62–3.95 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.61–4.02 Å. Ce3+ is bonded to seven Te2- atoms to form distorted CeTe7 pentagonal bipyramids that share corners with two equivalent CeTe7 pentagonal bipyramids, corners with eight CuTe4 tetrahedra, edges with two equivalent CeTe7 pentagonal bipyramids, and faces with four equivalent CuTe4 tetrahedra. There are a spread of Ce–Te bond distances ranging from 3.11–3.33 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with two equivalent CeTe7 pentagonal bipyramids, corners with four CuTe4 tetrahedra, edges with four CuTe4 tetrahedra, and faces with two equivalent CeTe7 pentagonal bipyramids. There are a spread of Cu–Te bond distances ranging from 2.60–2.81 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CeTe7 pentagonal bipyramids, corners with four equivalent CuTe4 tetrahedra, and edges with four CuTe4 tetrahedra. All Cu–Te bond lengths are 2.73 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to four Rb1+ and one Ce3+ atom. In the second Te2- site, Te2- is bonded in a 9-coordinate geometry to two Rb1+, three equivalent Ce3+, and four equivalent Cu+1.67+ atoms. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to three Rb1+, one Ce3+, and four Cu+1.67+ atoms. In the fourth Te2- site, Te2- is bonded in a 8-coordinate geometry to three Rb1+, one Ce3+, and four Cu+1.67+ atoms.
DOI: 10.17188/1276894
title: Materials Data on La23Mg4Ni7 by Materials Project

description: Mg4La23Ni7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three Mg and nine La atoms to form a mixture of corner and face-sharing MgLa9Mg3 cuboctahedra. There are one shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. There are a spread of Mg–La bond distances ranging from 3.47–3.74 Å. In the second Mg site, Mg is bonded to three equivalent Mg and nine La atoms to form face-sharing MgLa9Mg3 cuboctahedra. There are three shorter (3.51 Å) and six longer (3.68 Å) Mg–La bond lengths. There are nine inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to two equivalent Mg, two equivalent La, and two Ni atoms. Both La–La bond lengths are 3.82 Å. There are one shorter (3.45 Å) and one longer (3.66 Å) La–Ni bond lengths. In the second La site, La is bonded in a 3-coordinate geometry to two equivalent La and three Ni atoms. Both La–La bond lengths are 3.80 Å. There are two shorter (2.99 Å) and one longer (3.05 Å) La–Ni bond lengths. In the third La site, La is bonded in a distorted water-like geometry to one Mg, one La, and four Ni atoms. The La–La bond length is 3.49 Å. There are two shorter (2.86 Å) and two longer (3.70 Å) La–Ni bond lengths. In the fourth La site, La is bonded in a distorted bent 150 degrees geometry to two Mg and two equivalent Ni atoms. Both La–Ni bond lengths are 2.89 Å. In the fifth La site, La is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent La, and three equivalent Ni atoms. All La–La bond lengths are 3.73 Å. All La–Ni bond lengths are 2.91 Å. In the sixth La site, La is bonded in a 3-coordinate geometry to one Mg, eleven La, and two equivalent Ni atoms. There are a spread of La–La bond distances ranging from 3.66–4.08 Å. Both La–Ni bond lengths are 3.65 Å. In the seventh La site, La is bonded in a 3-coordinate geometry to three Mg and three Ni atoms. There are two shorter (2.90 Å) and one longer (2.92 Å) La–Ni bond lengths. In the eighth La site, La is bonded in a bent 150 degrees geometry to two equivalent Mg, two equivalent La, and two Ni atoms. There are one shorter (2.85 Å) and one longer (2.94 Å) La–Ni bond lengths. In the ninth La site, La is bonded in a 3-coordinate geometry to three equivalent La and three equivalent Ni atoms. All La–Ni bond lengths are 2.99 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to nine La atoms. In the second Ni site, Ni is bonded in a 6-coordinate geometry to eight La atoms. In the third Ni site, Ni is bonded in a 6-coordinate geometry to nine La atoms.
DOI: 10.17188/1276895
title: Materials Data on Cu3Sn by Materials Project

description: Cu3Sn is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to eight equivalent Cu and four equivalent Sn atoms to form distorted CuCu8Sn4 cuboctahedra that share corners with eight equivalent SnCu12 cuboctahedra, corners with ten CuCu8Sn4 cuboctahedra, edges with eighteen CuCu8Sn4 cuboctahedra, faces with six equivalent SnCu12 cuboctahedra, and faces with fourteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.62–2.96 Å. There are two shorter (2.73 Å) and two longer (2.77 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded to eight Cu and four equivalent Sn atoms to form distorted CuCu8Sn4 cuboctahedra that share corners with four equivalent SnCu12 cuboctahedra, corners with fourteen CuCu8Sn4 cuboctahedra, edges with six equivalent SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with four equivalent SnCu12 cuboctahedra, and faces with sixteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.65–2.74 Å. There are a spread of Cu–Sn bond distances ranging from 2.73–2.80 Å. Sn is bonded to twelve Cu atoms to form SnCu12 cuboctahedra that share corners with two equivalent SnCu12 cuboctahedra, corners with sixteen CuCu8Sn4 cuboctahedra, edges with six equivalent SnCu12 cuboctahedra, edges with twelve equivalent CuCu8Sn4 cuboctahedra, faces with six equivalent SnCu12 cuboctahedra, and faces with fourteen CuCu8Sn4 cuboctahedra.
DOI: 10.17188/1276896
title: Materials Data on Er2Te4O11 by Materials Project

description: Er2Te4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.24–2.57 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.55 Å. In the second Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.31 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Te4+ atom.