cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1720458
title: Materials Data on Ti2IrOs by Materials Project

description: Ti2OsIr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2OsIr ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Os and one Ir atom. The Ti–Os bond length is 2.21 Å. The Ti–Ir bond length is 2.27 Å. Os is bonded in a linear geometry to two equivalent Ti atoms. Ir is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1720459
title: Materials Data on Ca2B5O13 by Materials Project

description: Ca2B5O13 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Ca2B5O13 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.76 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.69 Å. There are five inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.47 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.48 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the seventh O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one B atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the ninth O site, O is bonded in a single-bond geometry to one Ca atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two Ca and one B atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ca and two B atoms. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms.
DOI: 10.17188/1720460
title: Materials Data on Li2CrSiO4 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: 10.17188/1720461
title: Materials Data on NaFeO2 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: 10.17188/1720462
title: Materials Data on Eu2P3(HO3)3 by Materials Project

description: Eu2P3(HO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.34–2.80 Å. In the second Eu2+ site, Eu2+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with five PHO3 tetrahedra and an edgeedge with one PHO3 tetrahedra. There are a spread of Eu–O bond distances ranging from 2.30–2.59 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H+0.33- and three O2- atoms to form distorted PHO3 tetrahedra that share an edgeedge with one EuO7 pentagonal bipyramid. The P–H bond length is 1.40 Å. There is one shorter (1.52 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one H+0.33- and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent EuO7 pentagonal bipyramids. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.55 Å. In the third P5+ site, P5+ is bonded to one H+0.33- and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent EuO7 pentagonal bipyramids. The P–H bond length is 1.40 Å. There is one shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. There are three inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded in a single-bond geometry to one P5+ atom. In the second H+0.33- site, H+0.33- is bonded in a single-bond geometry to one P5+ atom. In the third H+0.33- site, H+0.33- is bonded in a single-bond geometry to one P5+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Eu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Eu2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Eu2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Eu2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Eu2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Eu2+ and one P5+ atom.
DOI: 10.17188/1720463
title: Materials Data on GdMg3Ni8 by Materials Project

description: Mg3GdNi8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Ni atoms. There are one shorter (2.89 Å) and three longer (2.96 Å) Mg–Mg bond lengths. There are a spread of Mg–Ni bond distances ranging from 2.81–2.86 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Mg, one Gd, and twelve Ni atoms. The Mg–Gd bond length is 3.06 Å. There are a spread of Mg–Ni bond distances ranging from 2.75–2.88 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to one Mg, three equivalent Gd, and twelve Ni atoms. All Mg–Gd bond lengths are 3.03 Å. There are a spread of Mg–Ni bond distances ranging from 2.83–2.99 Å. Gd is bonded in a 12-coordinate geometry to four Mg and twelve Ni atoms. There are a spread of Gd–Ni bond distances ranging from 2.87–2.90 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to four Mg, two equivalent Gd, and six Ni atoms to form a mixture of edge, face, and corner-sharing NiGd2Mg4Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.41–2.48 Å. In the second Ni site, Ni is bonded to five Mg, one Gd, and six Ni atoms to form a mixture of edge, face, and corner-sharing NiGdMg5Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.42–2.47 Å. In the third Ni site, Ni is bonded to six Mg and six Ni atoms to form NiMg6Ni6 cuboctahedra that share corners with eighteen NiGd2Mg4Ni6 cuboctahedra, edges with six equivalent NiMg6Ni6 cuboctahedra, and faces with eighteen NiGd2Mg4Ni6 cuboctahedra. In the fourth Ni site, Ni is bonded to three equivalent Mg, three equivalent Gd, and six Ni atoms to form NiGd3Mg3Ni6 cuboctahedra that share corners with eighteen NiGd2Mg4Ni6 cuboctahedra, edges with six equivalent NiGd3Mg3Ni6 cuboctahedra, and faces with eighteen NiGd2Mg4Ni6 cuboctahedra.
DOI: 10.17188/1720464
title: Materials Data on Cr3(NO5)2 by Materials Project

description: Cr3O10N2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of twelve ammonia molecules and six Cr3O10 clusters. In each Cr3O10 cluster, there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.78 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There is two shorter (1.59 Å) and two longer (1.77 Å) Cr–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom.
DOI: 10.17188/1720465
title: Materials Data on CaTeO3 by Materials Project

description: CaTeO3 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of two CaTeO3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 pentagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.32–2.49 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 pentagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.29–2.53 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.92 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.91 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Ca2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a T-shaped geometry to two Ca2+ and one Te4+ atom.
DOI: 10.17188/1720466
title: Materials Data on CaSO6 by Materials Project

description: Ca(O2)2SO2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four sulfur dioxide molecules and two Ca(O2)2 ribbons oriented in the (1, 0, 0) direction. In each Ca(O2)2 ribbon, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.14–2.46 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one O atom. The O–O bond length is 1.34 Å. In the second O site, O is bonded in a single-bond geometry to one Ca atom. In the third O site, O is bonded in a single-bond geometry to one Ca atom.
DOI: 10.17188/1720467
title: Materials Data on Sb2H3CNF14 by Materials Project

description: CNH3F3Sb2F11 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two trifluoromethylazanium molecules and two Sb2F11 clusters. In each Sb2F11 cluster, there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Sb–F bond distances ranging from 1.90–2.09 Å. In the second Sb5+ site, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Sb–F bond distances ranging from 1.89–2.06 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1720468
title: Materials Data on SmNiP by Materials Project

description: SmNiP crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded to six equivalent P3- atoms to form a mixture of edge, face, and corner-sharing SmP6 octahedra. All Sm–P bond lengths are 3.02 Å. In the second Sm2+ site, Sm2+ is bonded to six equivalent P3- atoms to form a mixture of distorted edge, face, and corner-sharing SmP6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. All Sm–P bond lengths are 3.02 Å. Ni1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.28 Å. P3- is bonded in a 3-coordinate geometry to six Sm2+ and three equivalent Ni1+ atoms.
DOI: 10.17188/1720470
title: Materials Data on La2HgIr by Materials Project

description: La2IrHg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two La2IrHg ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to one Ir and one Hg atom. The La–Ir bond length is 2.43 Å. The La–Hg bond length is 3.23 Å. Ir is bonded in a linear geometry to two equivalent La atoms. Hg is bonded in a linear geometry to two equivalent La atoms.
DOI: 10.17188/1720472
title: Materials Data on TiCrCuS4 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: 10.17188/1720473
title: Materials Data on Ce2Zn3Cu7 by Materials Project

description: Ce2Cu7Zn3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to twelve Cu and six Zn atoms. There are a spread of Ce–Cu bond distances ranging from 2.91–3.33 Å. There are two shorter (3.29 Å) and four longer (3.32 Å) Ce–Zn bond lengths. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Ce, six Cu, and two equivalent Zn atoms to form distorted CuCe4Zn2Cu6 cuboctahedra that share corners with six CuCe4Zn2Cu6 cuboctahedra, corners with ten ZnCe4ZnCu7 cuboctahedra, edges with four equivalent CuCe4Zn2Cu6 cuboctahedra, edges with six ZnCe4ZnCu7 cuboctahedra, faces with four equivalent ZnCe4ZnCu7 cuboctahedra, and faces with six CuCe4Zn2Cu6 cuboctahedra. There are four shorter (2.56 Å) and two longer (2.57 Å) Cu–Cu bond lengths. Both Cu–Zn bond lengths are 2.55 Å. In the second Cu site, Cu is bonded to four equivalent Ce, four equivalent Cu, and four Zn atoms to form distorted CuCe4Zn4Cu4 cuboctahedra that share corners with four equivalent ZnCe4ZnCu7 cuboctahedra, corners with twelve CuCe4Zn2Cu6 cuboctahedra, edges with two equivalent CuCe4Zn2Cu6 cuboctahedra, edges with eight ZnCe4ZnCu7 cuboctahedra, faces with four CuCe4Zn2Cu6 cuboctahedra, and faces with six ZnCe4ZnCu7 cuboctahedra. All Cu–Cu bond lengths are 2.54 Å. All Cu–Zn bond lengths are 2.57 Å. In the third Cu site, Cu is bonded to four equivalent Ce, six Cu, and two equivalent Zn atoms to form distorted CuCe4Zn2Cu6 cuboctahedra that share corners with eight CuCe4Zn4Cu4 cuboctahedra, corners with eight ZnCe4ZnCu7 cuboctahedra, edges with four equivalent ZnCe4ZnCu7 cuboctahedra, edges with six CuCe4Zn2Cu6 cuboctahedra, faces with four CuCe4Zn2Cu6 cuboctahedra, and faces with six ZnCe4ZnCu7 cuboctahedra. All Cu–Cu bond lengths are 2.54 Å. Both Cu–Zn bond lengths are 2.54 Å. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, two equivalent Cu, and four Zn atoms. There are two shorter (2.57 Å) and two longer (2.58 Å) Cu–Zn bond lengths. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, four Cu, and two equivalent Zn atoms. Both Cu–Zn bond lengths are 2.56 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Ce, seven Cu, and one Zn atom to form distorted ZnCe4ZnCu7 cuboctahedra that share corners with six CuCe4Zn2Cu6 cuboctahedra, corners with ten ZnCe4ZnCu7 cuboctahedra, edges with four ZnCe4ZnCu7 cuboctahedra, edges with six CuCe4Zn2Cu6 cuboctahedra, faces with four ZnCe4ZnCu7 cuboctahedra, and faces with six CuCe4Zn2Cu6 cuboctahedra. The Zn–Zn bond length is 2.61 Å. In the second Zn site, Zn is bonded to four equivalent Ce, six Cu, and two equivalent Zn atoms to form distorted ZnCe4Zn2Cu6 cuboctahedra that share corners with six ZnCe4ZnCu7 cuboctahedra, corners with ten CuCe4Zn2Cu6 cuboctahedra, edges with four equivalent ZnCe4ZnCu7 cuboctahedra, edges with six CuCe4Zn2Cu6 cuboctahedra, faces with four CuCe4Zn4Cu4 cuboctahedra, and faces with six ZnCe4ZnCu7 cuboctahedra.
DOI: 10.17188/1720474
title: Materials Data on MnCr3Te4 by Materials Project

description: Cr3MnTe4 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with twelve equivalent CrTe6 octahedra, edges with two equivalent CrTe6 octahedra, edges with four equivalent MnTe6 octahedra, and faces with two equivalent CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are two shorter (2.82 Å) and four longer (2.84 Å) Cr–Te bond lengths. In the second Cr2+ site, Cr2+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with six equivalent CrTe6 octahedra, corners with six equivalent MnTe6 octahedra, edges with six equivalent CrTe6 octahedra, a faceface with one CrTe6 octahedra, and a faceface with one MnTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Te bond distances ranging from 2.80–2.85 Å. Mn2+ is bonded to six Te2- atoms to form MnTe6 octahedra that share corners with twelve equivalent CrTe6 octahedra, edges with two equivalent MnTe6 octahedra, edges with four equivalent CrTe6 octahedra, and faces with two equivalent CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are four shorter (2.85 Å) and two longer (2.86 Å) Mn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to five Cr2+ and one Mn2+ atom. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to four Cr2+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1720475
title: Materials Data on MnO2 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: 10.17188/1720476
title: Materials Data on Cs2HgPdF6 by Materials Project

description: Cs2PdHgF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent PdF6 octahedra, and faces with four equivalent HgF6 octahedra. All Cs–F bond lengths are 3.23 Å. Pd2+ is bonded to six equivalent F1- atoms to form PdF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–F bond lengths are 2.21 Å. Hg2+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.35 Å. F1- is bonded to four equivalent Cs1+, one Pd2+, and one Hg2+ atom to form a mixture of distorted face, edge, and corner-sharing FCs4HgPd octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1720477
title: Materials Data on Li3Cr13Ni3(SO4)24 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: 10.17188/1720478
title: Materials Data on SrTb by Materials Project

description: SrTb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded to six equivalent Sr and six equivalent Tb atoms to form SrSr6Tb6 cuboctahedra that share corners with eighteen equivalent SrSr6Tb6 cuboctahedra, edges with six equivalent SrSr6Tb6 cuboctahedra, edges with twelve equivalent TbSr6Tb6 cuboctahedra, faces with eight equivalent SrSr6Tb6 cuboctahedra, and faces with twelve equivalent TbSr6Tb6 cuboctahedra. All Sr–Sr bond lengths are 3.82 Å. All Sr–Tb bond lengths are 3.87 Å. Tb is bonded to six equivalent Sr and six equivalent Tb atoms to form TbSr6Tb6 cuboctahedra that share corners with eighteen equivalent TbSr6Tb6 cuboctahedra, edges with six equivalent TbSr6Tb6 cuboctahedra, edges with twelve equivalent SrSr6Tb6 cuboctahedra, faces with eight equivalent TbSr6Tb6 cuboctahedra, and faces with twelve equivalent SrSr6Tb6 cuboctahedra. All Tb–Tb bond lengths are 3.82 Å.
DOI: 10.17188/1720479
title: Materials Data on BaPr(CoO3)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