cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1316637
title: Materials Data on CsPb2Cl5 by Materials Project

description: CsPb2Cl5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are eight shorter (3.70 Å) and two longer (3.83 Å) Cs–Cl bond lengths. Pb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.78–3.27 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two equivalent Cs1+ and four equivalent Pb2+ atoms to form distorted ClCs2Pb4 octahedra that share corners with six equivalent ClCs2Pb4 octahedra, corners with sixteen equivalent ClCs2Pb3 square pyramids, and faces with eight equivalent ClCs2Pb3 square pyramids. The corner-sharing octahedra tilt angles range from 0–36°. In the second Cl1- site, Cl1- is bonded to two equivalent Cs1+ and three equivalent Pb2+ atoms to form distorted ClCs2Pb3 square pyramids that share corners with four equivalent ClCs2Pb4 octahedra, corners with twelve equivalent ClCs2Pb3 square pyramids, edges with seven equivalent ClCs2Pb3 square pyramids, faces with two equivalent ClCs2Pb4 octahedra, and a faceface with one ClCs2Pb3 square pyramid. The corner-sharing octahedra tilt angles range from 45–58°.
DOI: 10.17188/1316638
title: Materials Data on Al3Fe by Materials Project

description: FeAl3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Fe is bonded to twelve equivalent Al atoms to form FeAl12 cuboctahedra that share corners with six equivalent FeAl12 cuboctahedra, corners with twelve equivalent AlAl8Fe4 cuboctahedra, edges with eighteen equivalent AlAl8Fe4 cuboctahedra, faces with eight equivalent FeAl12 cuboctahedra, and faces with twelve equivalent AlAl8Fe4 cuboctahedra. There are six shorter (2.66 Å) and six longer (2.69 Å) Fe–Al bond lengths. Al is bonded to four equivalent Fe and eight equivalent Al atoms to form AlAl8Fe4 cuboctahedra that share corners with four equivalent FeAl12 cuboctahedra, corners with fourteen equivalent AlAl8Fe4 cuboctahedra, edges with six equivalent FeAl12 cuboctahedra, edges with twelve equivalent AlAl8Fe4 cuboctahedra, faces with four equivalent FeAl12 cuboctahedra, and faces with sixteen equivalent AlAl8Fe4 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.61–2.76 Å.
DOI: 10.17188/1316639
title: Materials Data on Ba2Pd2O5 by Materials Project

description: Ba2Pd2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.75 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent PdO5 square pyramids. There are four shorter (2.90 Å) and eight longer (3.15 Å) Ba–O bond lengths. Pd3+ is bonded to five O2- atoms to form PdO5 square pyramids that share corners with five equivalent PdO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are four shorter (2.07 Å) and one longer (2.10 Å) Pd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Pd3+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Pd3+ atoms to form a mixture of edge and corner-sharing OBa4Pd2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1316640
title: Materials Data on SmP5 by Materials Project

description: SmP5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight P+0.60- atoms. There are a spread of Sm–P bond distances ranging from 2.99–3.05 Å. There are three inequivalent P+0.60- sites. In the first P+0.60- site, P+0.60- is bonded to two equivalent Sm3+ and two P+0.60- atoms to form a mixture of corner and edge-sharing PSm2P2 tetrahedra. There are one shorter (2.17 Å) and one longer (2.22 Å) P–P bond lengths. In the second P+0.60- site, P+0.60- is bonded to two equivalent Sm3+ and two equivalent P+0.60- atoms to form distorted corner-sharing PSm2P2 tetrahedra. Both P–P bond lengths are 2.22 Å. In the third P+0.60- site, P+0.60- is bonded to one Sm3+ and three P+0.60- atoms to form distorted PSmP3 tetrahedra that share corners with nine PSm2P2 tetrahedra and an edgeedge with one PSmP3 tetrahedra. The P–P bond length is 2.21 Å.
DOI: 10.17188/1316641
title: Materials Data on TmCu by Materials Project

description: TmCu is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Tm–Cu bond lengths are 2.96 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.
DOI: 10.17188/1316642
title: Materials Data on DyP5 by Materials Project

description: DyP5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight P+0.60- atoms. There are a spread of Dy–P bond distances ranging from 2.93–3.02 Å. There are three inequivalent P+0.60- sites. In the first P+0.60- site, P+0.60- is bonded to two equivalent Dy3+ and two P+0.60- atoms to form a mixture of corner and edge-sharing PDy2P2 tetrahedra. There are one shorter (2.17 Å) and one longer (2.22 Å) P–P bond lengths. In the second P+0.60- site, P+0.60- is bonded to two equivalent Dy3+ and two equivalent P+0.60- atoms to form distorted corner-sharing PDy2P2 tetrahedra. Both P–P bond lengths are 2.22 Å. In the third P+0.60- site, P+0.60- is bonded to one Dy3+ and three P+0.60- atoms to form distorted PDyP3 tetrahedra that share corners with nine PDy2P2 tetrahedra and an edgeedge with one PDyP3 tetrahedra. The P–P bond length is 2.20 Å.
DOI: 10.17188/1316643
title: Materials Data on AcLa3 by Materials Project

description: AcLa3 is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ac is bonded to twelve La atoms to form AcLa12 cuboctahedra that share corners with four equivalent AcLa12 cuboctahedra, corners with eight equivalent LaAc4La8 cuboctahedra, edges with eight equivalent AcLa12 cuboctahedra, edges with sixteen equivalent LaAc4La8 cuboctahedra, faces with four equivalent AcLa12 cuboctahedra, and faces with fourteen LaAc4La8 cuboctahedra. There are four shorter (3.80 Å) and eight longer (3.81 Å) Ac–La bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to four equivalent Ac and eight La atoms to form LaAc4La8 cuboctahedra that share corners with twelve equivalent LaAc4La8 cuboctahedra, edges with eight equivalent AcLa12 cuboctahedra, edges with sixteen LaAc4La8 cuboctahedra, faces with four equivalent AcLa12 cuboctahedra, and faces with fourteen LaAc4La8 cuboctahedra. There are four shorter (3.80 Å) and four longer (3.81 Å) La–La bond lengths. In the second La site, La is bonded to four equivalent Ac and eight equivalent La atoms to form LaAc4La8 cuboctahedra that share corners with four equivalent LaAc4La8 cuboctahedra, corners with eight equivalent AcLa12 cuboctahedra, edges with twenty-four LaAc4La8 cuboctahedra, faces with six equivalent AcLa12 cuboctahedra, and faces with twelve LaAc4La8 cuboctahedra.
DOI: 10.17188/1316644
title: Materials Data on HoP5 by Materials Project

description: HoP5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight P+0.60- atoms. There are a spread of Ho–P bond distances ranging from 2.92–3.01 Å. There are three inequivalent P+0.60- sites. In the first P+0.60- site, P+0.60- is bonded to two equivalent Ho3+ and two P+0.60- atoms to form a mixture of corner and edge-sharing PHo2P2 tetrahedra. There are one shorter (2.17 Å) and one longer (2.22 Å) P–P bond lengths. In the second P+0.60- site, P+0.60- is bonded to two equivalent Ho3+ and two equivalent P+0.60- atoms to form distorted corner-sharing PHo2P2 tetrahedra. Both P–P bond lengths are 2.22 Å. In the third P+0.60- site, P+0.60- is bonded to one Ho3+ and three P+0.60- atoms to form distorted PHoP3 tetrahedra that share corners with nine PHo2P2 tetrahedra and an edgeedge with one PHoP3 tetrahedra. The P–P bond length is 2.20 Å.
DOI: 10.17188/1316645
title: Materials Data on TmP5 by Materials Project

description: TmP5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight P+0.60- atoms. There are a spread of Tm–P bond distances ranging from 2.89–3.00 Å. There are three inequivalent P+0.60- sites. In the first P+0.60- site, P+0.60- is bonded to two equivalent Tm3+ and two P+0.60- atoms to form a mixture of edge and corner-sharing PTm2P2 tetrahedra. There are one shorter (2.17 Å) and one longer (2.22 Å) P–P bond lengths. In the second P+0.60- site, P+0.60- is bonded to two equivalent Tm3+ and two equivalent P+0.60- atoms to form distorted corner-sharing PTm2P2 tetrahedra. Both P–P bond lengths are 2.21 Å. In the third P+0.60- site, P+0.60- is bonded to one Tm3+ and three P+0.60- atoms to form distorted PTmP3 tetrahedra that share corners with nine PTm2P2 tetrahedra and an edgeedge with one PTmP3 tetrahedra. The P–P bond length is 2.19 Å.
DOI: 10.17188/1316646
title: Materials Data on Dy(Al2Cr)4 by Materials Project

description: Dy(CrAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to eight equivalent Cr and twelve Al atoms. All Dy–Cr bond lengths are 3.40 Å. There are four shorter (3.01 Å) and eight longer (3.21 Å) Dy–Al bond lengths. Cr is bonded to two equivalent Dy, two equivalent Cr, and eight Al atoms to form distorted CrDy2Al8Cr2 cuboctahedra that share corners with eight equivalent AlDy2Al6Cr4 cuboctahedra, corners with ten equivalent CrDy2Al8Cr2 cuboctahedra, edges with four equivalent CrDy2Al8Cr2 cuboctahedra, edges with four equivalent AlDy2Al6Cr4 cuboctahedra, faces with six equivalent CrDy2Al8Cr2 cuboctahedra, and faces with eight equivalent AlDy2Al6Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.52 Å. There are four shorter (2.58 Å) and four longer (2.68 Å) Cr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Dy, four equivalent Cr, and six Al atoms to form distorted AlDy2Al6Cr4 cuboctahedra that share corners with eight equivalent CrDy2Al8Cr2 cuboctahedra, corners with ten equivalent AlDy2Al6Cr4 cuboctahedra, edges with three equivalent AlDy2Al6Cr4 cuboctahedra, edges with four equivalent CrDy2Al8Cr2 cuboctahedra, faces with seven equivalent AlDy2Al6Cr4 cuboctahedra, and faces with eight equivalent CrDy2Al8Cr2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.72–2.87 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Dy, four equivalent Cr, and five Al atoms. The Al–Al bond length is 2.90 Å.
DOI: 10.17188/1316647
title: Materials Data on Ce2USe5 by Materials Project

description: UCe2Se5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded to seven Se2- atoms to form distorted edge-sharing USe7 pentagonal bipyramids. There are a spread of U–Se bond distances ranging from 2.82–3.02 Å. Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.03–3.19 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one U4+ and four equivalent Ce3+ atoms to form distorted SeCe4U square pyramids that share corners with eight SeCe4U square pyramids, a cornercorner with one SeCe4U trigonal bipyramid, corners with four equivalent SeCe2U2 trigonal pyramids, an edgeedge with one SeCe4U square pyramid, edges with four equivalent SeCe4U trigonal bipyramids, edges with four equivalent SeCe2U2 trigonal pyramids, and a faceface with one SeCe4U square pyramid. In the second Se2- site, Se2- is bonded to one U4+ and four equivalent Ce3+ atoms to form SeCe4U square pyramids that share corners with four equivalent SeCe4U square pyramids, corners with five equivalent SeCe4U trigonal bipyramids, corners with eight equivalent SeCe2U2 trigonal pyramids, edges with three SeCe4U square pyramids, edges with two equivalent SeCe4U trigonal bipyramids, edges with two equivalent SeCe2U2 trigonal pyramids, and a faceface with one SeCe4U square pyramid. In the third Se2- site, Se2- is bonded to one U4+ and four equivalent Ce3+ atoms to form distorted SeCe4U trigonal bipyramids that share corners with six SeCe4U square pyramids, corners with four equivalent SeCe4U trigonal bipyramids, corners with four equivalent SeCe2U2 trigonal pyramids, edges with six SeCe4U square pyramids, and edges with four equivalent SeCe2U2 trigonal pyramids. In the fourth Se2- site, Se2- is bonded to two equivalent U4+ and two equivalent Ce3+ atoms to form distorted SeCe2U2 trigonal pyramids that share corners with six SeCe4U square pyramids, corners with two equivalent SeCe4U trigonal bipyramids, corners with six equivalent SeCe2U2 trigonal pyramids, edges with three SeCe4U square pyramids, edges with two equivalent SeCe4U trigonal bipyramids, and an edgeedge with one SeCe2U2 trigonal pyramid.
DOI: 10.17188/1316648
title: Materials Data on Co3Bi by Materials Project

description: Co3Bi is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to eight Co and four equivalent Bi atoms to form CoCo8Bi4 cuboctahedra that share corners with twelve equivalent CoCo8Bi4 cuboctahedra, edges with eight equivalent BiCo12 cuboctahedra, edges with sixteen CoCo8Bi4 cuboctahedra, faces with four equivalent BiCo12 cuboctahedra, and faces with fourteen CoCo8Bi4 cuboctahedra. There are four shorter (2.70 Å) and four longer (2.73 Å) Co–Co bond lengths. All Co–Bi bond lengths are 2.70 Å. In the second Co site, Co is bonded to eight equivalent Co and four equivalent Bi atoms to form CoCo8Bi4 cuboctahedra that share corners with four equivalent CoCo8Bi4 cuboctahedra, corners with eight equivalent BiCo12 cuboctahedra, edges with twenty-four CoCo8Bi4 cuboctahedra, faces with six equivalent BiCo12 cuboctahedra, and faces with twelve CoCo8Bi4 cuboctahedra. All Co–Bi bond lengths are 2.73 Å. Bi is bonded to twelve Co atoms to form BiCo12 cuboctahedra that share corners with four equivalent BiCo12 cuboctahedra, corners with eight equivalent CoCo8Bi4 cuboctahedra, edges with eight equivalent BiCo12 cuboctahedra, edges with sixteen equivalent CoCo8Bi4 cuboctahedra, faces with four equivalent BiCo12 cuboctahedra, and faces with fourteen CoCo8Bi4 cuboctahedra.
DOI: 10.17188/1316649
title: Materials Data on CsIr by Materials Project

description: CsIr is High Pressure Cadmuum Telluride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs is bonded to four equivalent Cs and eight equivalent Ir atoms to form CsCs4Ir8 cuboctahedra that share corners with twelve equivalent CsCs4Ir8 cuboctahedra, edges with eight equivalent CsCs4Ir8 cuboctahedra, edges with sixteen equivalent IrCs8Ir4 cuboctahedra, faces with eight equivalent IrCs8Ir4 cuboctahedra, and faces with ten equivalent CsCs4Ir8 cuboctahedra. All Cs–Cs bond lengths are 3.18 Å. All Cs–Ir bond lengths are 3.60 Å. Ir is bonded to eight equivalent Cs and four equivalent Ir atoms to form IrCs8Ir4 cuboctahedra that share corners with twelve equivalent IrCs8Ir4 cuboctahedra, edges with eight equivalent IrCs8Ir4 cuboctahedra, edges with sixteen equivalent CsCs4Ir8 cuboctahedra, faces with eight equivalent CsCs4Ir8 cuboctahedra, and faces with ten equivalent IrCs8Ir4 cuboctahedra. All Ir–Ir bond lengths are 3.18 Å.
DOI: 10.17188/1316650
title: Materials Data on Ag3Ge by Materials Project

description: Ag3Ge is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ag is bonded to eight equivalent Ag and four equivalent Ge atoms to form AgAg8Ge4 cuboctahedra that share corners with twelve equivalent AgAg8Ge4 cuboctahedra, edges with eight equivalent GeAg12 cuboctahedra, edges with sixteen equivalent AgAg8Ge4 cuboctahedra, faces with four equivalent GeAg12 cuboctahedra, and faces with fourteen equivalent AgAg8Ge4 cuboctahedra. All Ag–Ag bond lengths are 2.94 Å. All Ag–Ge bond lengths are 2.94 Å. Ge is bonded to twelve equivalent Ag atoms to form GeAg12 cuboctahedra that share corners with twelve equivalent GeAg12 cuboctahedra, edges with twenty-four equivalent AgAg8Ge4 cuboctahedra, faces with six equivalent GeAg12 cuboctahedra, and faces with twelve equivalent AgAg8Ge4 cuboctahedra.
DOI: 10.17188/1316651
title: Materials Data on Ag3Ge by Materials Project

description: Ag3Ge is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a distorted body-centered cubic geometry to four equivalent Ag and four equivalent Ge atoms. All Ag–Ag bond lengths are 2.87 Å. All Ag–Ge bond lengths are 2.87 Å. In the second Ag site, Ag is bonded in a distorted body-centered cubic geometry to eight equivalent Ag atoms. Ge is bonded in a body-centered cubic geometry to eight equivalent Ag atoms.
DOI: 10.17188/1316652
title: Materials Data on Ce3Pa by Materials Project

description: PaCe3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pa is bonded to twelve equivalent Ce atoms to form PaCe12 cuboctahedra that share corners with six equivalent PaCe12 cuboctahedra, corners with twelve equivalent CeCe8Pa4 cuboctahedra, edges with eighteen equivalent CeCe8Pa4 cuboctahedra, faces with eight equivalent PaCe12 cuboctahedra, and faces with twelve equivalent CeCe8Pa4 cuboctahedra. There are six shorter (3.25 Å) and six longer (3.38 Å) Pa–Ce bond lengths. Ce is bonded to four equivalent Pa and eight equivalent Ce atoms to form distorted CeCe8Pa4 cuboctahedra that share corners with four equivalent PaCe12 cuboctahedra, corners with fourteen equivalent CeCe8Pa4 cuboctahedra, edges with six equivalent PaCe12 cuboctahedra, edges with twelve equivalent CeCe8Pa4 cuboctahedra, faces with four equivalent PaCe12 cuboctahedra, and faces with sixteen equivalent CeCe8Pa4 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.19–3.42 Å.
DOI: 10.17188/1316653
title: Materials Data on CoHg3 by Materials Project

description: CoHg3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Co is bonded to twelve equivalent Hg atoms to form CoHg12 cuboctahedra that share corners with twelve equivalent CoHg12 cuboctahedra, edges with twenty-four equivalent HgCo4Hg8 cuboctahedra, faces with six equivalent CoHg12 cuboctahedra, and faces with twelve equivalent HgCo4Hg8 cuboctahedra. All Co–Hg bond lengths are 3.03 Å. Hg is bonded to four equivalent Co and eight equivalent Hg atoms to form HgCo4Hg8 cuboctahedra that share corners with twelve equivalent HgCo4Hg8 cuboctahedra, edges with eight equivalent CoHg12 cuboctahedra, edges with sixteen equivalent HgCo4Hg8 cuboctahedra, faces with four equivalent CoHg12 cuboctahedra, and faces with fourteen equivalent HgCo4Hg8 cuboctahedra. All Hg–Hg bond lengths are 3.03 Å.
DOI: 10.17188/1316654
title: Materials Data on Ac2Mg by Materials Project

description: Mg(Ac)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Mg(Ac)2 sheets oriented in the (0, 0, 1) direction. Mg is bonded in a body-centered cubic geometry to eight equivalent Ac atoms. All Mg–Ac bond lengths are 3.58 Å. Ac is bonded in a 4-coordinate geometry to four equivalent Mg atoms.
DOI: 10.17188/1316655
title: Materials Data on AgAu3 by Materials Project

description: Au3Ag is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au+0.33- is bonded to eight equivalent Au+0.33- and four equivalent Ag1+ atoms to form distorted AuAg4Au8 cuboctahedra that share corners with four equivalent AgAu12 cuboctahedra, corners with fourteen equivalent AuAg4Au8 cuboctahedra, edges with six equivalent AgAu12 cuboctahedra, edges with twelve equivalent AuAg4Au8 cuboctahedra, faces with four equivalent AgAu12 cuboctahedra, and faces with sixteen equivalent AuAg4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.92–2.96 Å. There are two shorter (2.93 Å) and two longer (2.96 Å) Au–Ag bond lengths. Ag1+ is bonded to twelve equivalent Au+0.33- atoms to form AgAu12 cuboctahedra that share corners with six equivalent AgAu12 cuboctahedra, corners with twelve equivalent AuAg4Au8 cuboctahedra, edges with eighteen equivalent AuAg4Au8 cuboctahedra, faces with eight equivalent AgAu12 cuboctahedra, and faces with twelve equivalent AuAg4Au8 cuboctahedra.
DOI: 10.17188/1316656
title: Materials Data on As3W by Materials Project

description: WAs3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. W3+ is bonded to twelve equivalent As1- atoms to form a mixture of face and corner-sharing WAs12 cuboctahedra. There are six shorter (2.77 Å) and six longer (3.04 Å) W–As bond lengths. As1- is bonded in a 10-coordinate geometry to four equivalent W3+ and six equivalent As1- atoms. There are two shorter (2.66 Å) and four longer (3.03 Å) As–As bond lengths.
DOI: 10.17188/1316657
title: Materials Data on Nb3CrSe6 by Materials Project

description: Nb3CrSe6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with three equivalent CrSe6 octahedra, edges with six NbSe6 pentagonal pyramids, and a faceface with one CrSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.62 Å) and three longer (2.65 Å) Nb–Se bond lengths. In the second Nb3+ site, Nb3+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with six equivalent CrSe6 octahedra and edges with six equivalent NbSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. All Nb–Se bond lengths are 2.62 Å. Cr3+ is bonded to six equivalent Se2- atoms to form CrSe6 octahedra that share corners with twelve NbSe6 pentagonal pyramids and faces with two equivalent NbSe6 pentagonal pyramids. All Cr–Se bond lengths are 2.54 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nb3+ and one Cr3+ atom.
DOI: 10.17188/1316658
title: Materials Data on BaCe by Materials Project

description: BaCe1 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to six equivalent Ba and six equivalent Ce atoms to form BaBa6Ce6 cuboctahedra that share corners with eighteen equivalent BaBa6Ce6 cuboctahedra, edges with six equivalent BaBa6Ce6 cuboctahedra, edges with twelve equivalent CeBa6Ce6 cuboctahedra, faces with eight equivalent BaBa6Ce6 cuboctahedra, and faces with twelve equivalent CeBa6Ce6 cuboctahedra. There are two shorter (3.91 Å) and four longer (3.93 Å) Ba–Ba bond lengths. All Ba–Ce bond lengths are 4.01 Å. Ce is bonded to six equivalent Ba and six equivalent Ce atoms to form CeBa6Ce6 cuboctahedra that share corners with eighteen equivalent CeBa6Ce6 cuboctahedra, edges with six equivalent CeBa6Ce6 cuboctahedra, edges with twelve equivalent BaBa6Ce6 cuboctahedra, faces with eight equivalent CeBa6Ce6 cuboctahedra, and faces with twelve equivalent BaBa6Ce6 cuboctahedra. There are two shorter (3.91 Å) and four longer (3.93 Å) Ce–Ce bond lengths.