cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1678391
title: Materials Data on YFe11MoN by Materials Project

description: YFe11MoN crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Y is bonded in a linear geometry to one Mo, ten Fe, and two equivalent N atoms. The Y–Mo bond length is 3.14 Å. There are a spread of Y–Fe bond distances ranging from 3.09–3.30 Å. Both Y–N bond lengths are 2.39 Å. Mo is bonded in a 1-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Mo–Fe bond distances ranging from 2.38–2.93 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. There are four shorter (2.45 Å) and two longer (2.64 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Mo, six Fe, and one N atom. There are four shorter (2.48 Å) and two longer (2.66 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.91 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one Mo, six Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.67 Å. The Fe–N bond length is 1.91 Å. In the fourth Fe site, Fe is bonded to two equivalent Y, one Mo, and nine Fe atoms to form distorted FeY2Fe9Mo cuboctahedra that share corners with ten equivalent FeY2Fe9Mo cuboctahedra, corners with two equivalent NY2Fe4 octahedra, edges with four equivalent FeY2Fe9Mo cuboctahedra, faces with six equivalent FeY2Fe9Mo cuboctahedra, and faces with two equivalent NY2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Fe–Fe bond distances ranging from 2.39–2.64 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to one Mo and eight Fe atoms. All Fe–Fe bond lengths are 2.93 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Y, two equivalent Mo, and eleven Fe atoms. The Fe–Fe bond length is 2.40 Å. N is bonded to two equivalent Y and four Fe atoms to form NY2Fe4 octahedra that share corners with eight equivalent FeY2Fe9Mo cuboctahedra, corners with two equivalent NY2Fe4 octahedra, and faces with eight equivalent FeY2Fe9Mo cuboctahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1678392
title: Materials Data on Th(BOs)4 by Materials Project

description: Th(OsB)4 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight equivalent Os1- atoms. All Th–Os bond lengths are 3.23 Å. Os1- is bonded in a 4-coordinate geometry to two equivalent Th4+ and four equivalent B atoms. There are a spread of Os–B bond distances ranging from 2.14–2.19 Å. B is bonded in a 5-coordinate geometry to four equivalent Os1- and one B atom. The B–B bond length is 1.80 Å.
DOI: 10.17188/1678393
title: Materials Data on K2NaTlI6 by Materials Project

description: K2NaTlI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent I1- atoms to form distorted KI12 cuboctahedra that share corners with twelve equivalent KI12 cuboctahedra, faces with six equivalent KI12 cuboctahedra, faces with four equivalent NaI6 octahedra, and faces with four equivalent TlI6 octahedra. All K–I bond lengths are 4.34 Å. Na1+ is bonded to six equivalent I1- atoms to form NaI6 octahedra that share corners with six equivalent TlI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–I bond lengths are 3.13 Å. Tl3+ is bonded to six equivalent I1- atoms to form TlI6 octahedra that share corners with six equivalent NaI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–I bond lengths are 3.01 Å. I1- is bonded in a linear geometry to four equivalent K1+, one Na1+, and one Tl3+ atom.
DOI: 10.17188/1678394
title: Materials Data on Ba3V2O7F5 by Materials Project

description: Ba3V2O7F5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to six O and four F atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.03 Å. There are a spread of Ba–F bond distances ranging from 2.74–3.08 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to two equivalent O and four F atoms. Both Ba–O bond lengths are 2.76 Å. There are a spread of Ba–F bond distances ranging from 2.63–2.88 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to four O and six F atoms. There are two shorter (2.82 Å) and two longer (3.32 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.76–2.83 Å. V is bonded to four O and two F atoms to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of V–O bond distances ranging from 1.67–2.18 Å. There is one shorter (1.96 Å) and one longer (2.03 Å) V–F bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Ba and one V atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent V and one O atom. The O–O bond length is 1.47 Å. In the third O site, O is bonded in a distorted single-bond geometry to three Ba and one V atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ba and one V atom. There are four inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to three Ba and one V atom. In the second F site, F is bonded in a bent 120 degrees geometry to two equivalent V atoms. In the third F site, F is bonded to four Ba atoms to form a mixture of distorted edge and corner-sharing FBa4 tetrahedra. In the fourth F site, F is bonded to four Ba atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.
DOI: 10.17188/1678395
title: Materials Data on CsHo(MoO4)2 by Materials Project

description: CsHo(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 2.90–3.41 Å. Ho3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.30–2.74 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, two equivalent Ho3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Ho3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ho3+, and one Mo6+ atom.
DOI: 10.17188/1678396
title: Materials Data on Mg2Ge2O5 by Materials Project

description: Mg2Ge2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Mg–O bond lengths are 2.39 Å. In the second Mg2+ site, Mg2+ is bonded to twelve O2- atoms to form MgO12 cuboctahedra that share corners with four equivalent MgO12 cuboctahedra, faces with four equivalent MgO12 cuboctahedra, and faces with eight equivalent GeO5 square pyramids. There are eight shorter (2.61 Å) and four longer (2.74 Å) Mg–O bond lengths. Ge3+ is bonded to five O2- atoms to form GeO5 square pyramids that share corners with five equivalent GeO5 square pyramids and faces with four equivalent MgO12 cuboctahedra. There is one shorter (1.86 Å) and four longer (1.94 Å) Ge–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mg2+ and two equivalent Ge3+ atoms to form a mixture of distorted edge, corner, and face-sharing OMg4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 0–70°. In the second O2- site, O2- is bonded in a linear geometry to four equivalent Mg2+ and two equivalent Ge3+ atoms.
DOI: 10.17188/1678397
title: Materials Data on Ba3Sr by Materials Project

description: Ba3Sr is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a body-centered cubic geometry to four equivalent Ba and four equivalent Sr atoms. All Ba–Ba bond lengths are 4.32 Å. All Ba–Sr bond lengths are 4.32 Å. In the second Ba site, Ba is bonded in a body-centered cubic geometry to eight equivalent Ba atoms. Sr is bonded in a body-centered cubic geometry to eight equivalent Ba atoms.
DOI: 10.17188/1678398
title: Materials Data on K2TlCuBr6 by Materials Project

description: K2CuTlBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent CuBr6 octahedra, and faces with four equivalent TlBr6 octahedra. All K–Br bond lengths are 3.86 Å. Cu1+ is bonded to six equivalent Br1- atoms to form CuBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.59 Å. Tl3+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent CuBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 2.87 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Cu1+, and one Tl3+ atom.
DOI: 10.17188/1678400
title: Materials Data on Li4Co3Ni3(PO4)6 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: 10.17188/1678401
title: Materials Data on Pu4ZrC5 by Materials Project

description: Pu4ZrC5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pu4+ sites. In the first Pu4+ site, Pu4+ is bonded to six C4- atoms to form PuC6 octahedra that share corners with three equivalent PuC6 octahedra, corners with three equivalent ZrC6 octahedra, edges with three equivalent ZrC6 octahedra, and edges with nine PuC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.44 Å) and three longer (2.49 Å) Pu–C bond lengths. In the second Pu4+ site, Pu4+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing PuC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.46 Å) and three longer (2.48 Å) Pu–C bond lengths. Zr4+ is bonded to six equivalent C4- atoms to form ZrC6 octahedra that share corners with six equivalent PuC6 octahedra, edges with six equivalent PuC6 octahedra, and edges with six equivalent ZrC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–C bond lengths are 2.43 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six Pu4+ atoms to form a mixture of edge and corner-sharing CPu6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C4- site, C4- is bonded to six equivalent Pu4+ atoms to form a mixture of edge and corner-sharing CPu6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C4- site, C4- is bonded to three equivalent Pu4+ and three equivalent Zr4+ atoms to form a mixture of edge and corner-sharing CPu3Zr3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1678402
title: Materials Data on U2CuSi2O17 by Materials Project

description: U2CuSi2O17 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one CuO6 octahedra, corners with three equivalent SiO4 tetrahedra, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of U–O bond distances ranging from 1.82–2.53 Å. Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.76–2.44 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.60–1.76 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one U and one Cu atom. In the second O site, O is bonded in a single-bond geometry to one U and one O atom. The O–O bond length is 1.75 Å. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent U and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent U and one Si atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Si and one O atom. The O–O bond length is 1.35 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one U and one Si atom. In the seventh O site, O is bonded in a single-bond geometry to one Cu atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one O atom. In the ninth O site, O is bonded in a linear geometry to two equivalent O atoms.
DOI: 10.17188/1678403
title: Materials Data on LaFeO3 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: 10.17188/1678405
title: Materials Data on Nb3Se by Materials Project

description: Nb3Se is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded to eight Nb and four equivalent Se atoms to form distorted NbNb8Se4 cuboctahedra that share corners with four equivalent SeNb12 cuboctahedra, corners with fourteen NbNb8Se4 cuboctahedra, edges with six equivalent SeNb12 cuboctahedra, edges with twelve NbNb8Se4 cuboctahedra, faces with four equivalent SeNb12 cuboctahedra, and faces with sixteen NbNb8Se4 cuboctahedra. There are a spread of Nb–Nb bond distances ranging from 2.78–2.99 Å. There are two shorter (2.88 Å) and two longer (3.01 Å) Nb–Se bond lengths. In the second Nb site, Nb is bonded to eight Nb and four equivalent Se atoms to form distorted NbNb8Se4 cuboctahedra that share corners with four equivalent SeNb12 cuboctahedra, corners with fourteen NbNb8Se4 cuboctahedra, edges with six equivalent SeNb12 cuboctahedra, edges with twelve NbNb8Se4 cuboctahedra, faces with four equivalent SeNb12 cuboctahedra, and faces with sixteen NbNb8Se4 cuboctahedra. Both Nb–Nb bond lengths are 2.94 Å. There are two shorter (2.88 Å) and two longer (3.01 Å) Nb–Se bond lengths. In the third Nb site, Nb is bonded to eight Nb and four equivalent Se atoms to form distorted NbNb8Se4 cuboctahedra that share corners with four equivalent SeNb12 cuboctahedra, corners with fourteen NbNb8Se4 cuboctahedra, edges with six equivalent SeNb12 cuboctahedra, edges with twelve NbNb8Se4 cuboctahedra, faces with four equivalent SeNb12 cuboctahedra, and faces with sixteen NbNb8Se4 cuboctahedra. There are a spread of Nb–Nb bond distances ranging from 2.78–2.99 Å. There are two shorter (2.88 Å) and two longer (3.01 Å) Nb–Se bond lengths. Se is bonded to twelve Nb atoms to form SeNb12 cuboctahedra that share corners with six equivalent SeNb12 cuboctahedra, corners with twelve NbNb8Se4 cuboctahedra, edges with eighteen NbNb8Se4 cuboctahedra, faces with eight equivalent SeNb12 cuboctahedra, and faces with twelve NbNb8Se4 cuboctahedra.
DOI: 10.17188/1678406
title: Materials Data on KSr(BH4)3 by Materials Project

description: KSr(BH4)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to five H+0.50+ atoms. There are a spread of K–H bond distances ranging from 2.56–2.90 Å. Sr2+ is bonded in a 2-coordinate geometry to thirteen H+0.50+ atoms. There are a spread of Sr–H bond distances ranging from 2.43–2.85 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is three shorter (1.22 Å) and one longer (1.23 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. In the third B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. There are twelve inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+, one Sr2+, and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Sr2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one K1+, one Sr2+, and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one K1+, one Sr2+, and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Sr2+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sr2+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Sr2+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+, one Sr2+, and one B3- atom. In the ninth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent Sr2+ and one B3- atom. In the tenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Sr2+ and one B3- atom. In the eleventh H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+, one Sr2+, and one B3- atom. In the twelfth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Sr2+ and one B3- atom.
DOI: 10.17188/1678408
title: Materials Data on Sm3(SiPd)2 by Materials Project

description: Sm3Pd2Si2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to four equivalent Pd and five Si atoms. There are two shorter (3.07 Å) and two longer (3.13 Å) Sm–Pd bond lengths. There are a spread of Sm–Si bond distances ranging from 3.07–3.29 Å. In the second Sm site, Sm is bonded in a 7-coordinate geometry to four equivalent Pd and four Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.00–3.19 Å. There are a spread of Sm–Si bond distances ranging from 3.02–3.40 Å. Pd is bonded in a 10-coordinate geometry to six Sm, one Pd, and three Si atoms. The Pd–Pd bond length is 2.84 Å. There are one shorter (2.52 Å) and two longer (2.65 Å) Pd–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Sm and two equivalent Pd atoms. In the second Si site, Si is bonded in a 12-coordinate geometry to six Sm and four equivalent Pd atoms.
DOI: 10.17188/1678409
title: Materials Data on KGdF4 by Materials Project

description: KGdF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.62–2.76 Å. Gd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Gd–F bond distances ranging from 2.26–2.49 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent K1+ and two equivalent Gd3+ atoms to form distorted FK2Gd2 tetrahedra that share corners with ten FK2Gd2 tetrahedra and an edgeedge with one FKGd3 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Gd3+ atoms. In the third F1- site, F1- is bonded to one K1+ and three equivalent Gd3+ atoms to form FKGd3 tetrahedra that share corners with eight FK2Gd2 tetrahedra and edges with three FKGd3 tetrahedra. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Gd3+ atom.
DOI: 10.17188/1678410
title: Materials Data on Co2OF3 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: 10.17188/1678411
title: Materials Data on FeNiPt2 by Materials Project

description: Pt2FeNi crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Fe2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Fe–Pt bond lengths are 2.62 Å. Pt2- is bonded to four equivalent Fe2+, four equivalent Pt2-, and four equivalent Ni2+ atoms to form a mixture of distorted edge, corner, and face-sharing PtFe4Ni4Pt4 cuboctahedra. All Pt–Pt bond lengths are 2.69 Å. All Pt–Ni bond lengths are 2.66 Å. Ni2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms.
DOI: 10.17188/1678412
title: Materials Data on ErPd2Pb by Materials Project

description: ErPd2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent Pb atoms. All Er–Pd bond lengths are 2.97 Å. All Er–Pb bond lengths are 3.43 Å. Pd is bonded in a distorted body-centered cubic geometry to four equivalent Er and four equivalent Pb atoms. All Pd–Pb bond lengths are 2.97 Å. Pb is bonded in a 8-coordinate geometry to six equivalent Er and eight equivalent Pd atoms.
DOI: 10.17188/1678413
title: Materials Data on Tb2SeO2 by Materials Project

description: Tb2O2Se crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All Tb–Se bond lengths are 3.33 Å. All Tb–O bond lengths are 2.24 Å. Se2- is bonded in a body-centered cubic geometry to eight equivalent Tb3+ atoms. O2- is bonded to four equivalent Tb3+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra.
DOI: 10.17188/1678414
title: Materials Data on CrFe2O5 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