cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1189764
title: Materials Data on Cs2NaErF6 by Materials Project

description: Cs2NaErF6 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 NaF6 octahedra, and faces with four equivalent ErF6 octahedra. All Cs–F bond lengths are 3.24 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent ErF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.41 Å. Er3+ is bonded to six equivalent F1- atoms to form ErF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–F bond lengths are 2.17 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Er3+ atom.
DOI: 10.17188/1189765
title: Materials Data on KAgF3 by Materials Project

description: KAgF3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with eight equivalent AgF6 octahedra. There are eight shorter (3.11 Å) and four longer (3.12 Å) K–F bond lengths. Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with six equivalent AgF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.19 Å) and four longer (2.20 Å) Ag–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ag2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ag2+ atoms.
DOI: 10.17188/1189766
title: Materials Data on Ce3S4 by Materials Project

description: Ce3S4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Ce is bonded to eight equivalent S atoms to form a mixture of distorted corner, edge, and face-sharing CeS8 hexagonal bipyramids. There are four shorter (2.88 Å) and four longer (3.03 Å) Ce–S bond lengths. S is bonded to six equivalent Ce atoms to form a mixture of distorted corner, edge, and face-sharing SCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.
DOI: 10.17188/1189767
title: Materials Data on Cd3SiO5 by Materials Project

description: Cd3SiO5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.17 Å) and four longer (2.31 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four equivalent SiO4 tetrahedra, and edges with four equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are four shorter (2.35 Å) and two longer (2.51 Å) Cd–O bond lengths. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with eight equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Si–O bond lengths are 1.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to five Cd2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Si4+ atom.
DOI: 10.17188/1189768
title: Materials Data on Ca(BO2)2 by Materials Project

description: CaB2O4 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.61 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent BO4 tetrahedra and edges with six equivalent BO4 tetrahedra. There are six shorter (2.70 Å) and six longer (2.82 Å) Ca–O bond lengths. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent CaO12 cuboctahedra, corners with four equivalent BO4 tetrahedra, and an edgeedge with one CaO12 cuboctahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to three Ca2+ and two equivalent B3+ atoms.
DOI: 10.17188/1189769
title: Materials Data on TlCu3S2 by Materials Project

description: TlCu3S2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.28 Å) and two longer (2.34 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted bent 120 degrees geometry to two S2- atoms. There are one shorter (2.23 Å) and one longer (2.32 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.34 Å) and two longer (2.35 Å) Cu–S bond lengths. Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.28–3.51 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Cu1+ and four equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Cu1+ and three equivalent Tl1+ atoms.
DOI: 10.17188/1189770
title: Materials Data on UCo2 by Materials Project

description: Co2U is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to four equivalent U and twelve equivalent Co atoms. All U–U bond lengths are 2.99 Å. All U–Co bond lengths are 2.87 Å. Co is bonded to six equivalent U and six equivalent Co atoms to form a mixture of face, edge, and corner-sharing CoU6Co6 cuboctahedra. All Co–Co bond lengths are 2.44 Å.
DOI: 10.17188/1189771
title: Materials Data on BaCdGeS4 by Materials Project

description: BaCdGeS4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.24–3.36 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.26–3.33 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.24–3.36 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra and an edgeedge with one GeS4 tetrahedra. There are one shorter (2.50 Å) and three longer (2.62 Å) Cd–S bond lengths. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form distorted CdS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra and an edgeedge with one GeS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.50–2.63 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra and an edgeedge with one CdS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.23–2.26 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra and an edgeedge with one CdS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.23–2.26 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ba2+, one Cd2+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SBa2CdGe trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Cd2+, and one Ge4+ atom. In the third S2- site, S2- is bonded to two Ba2+, one Cd2+, and one Ge4+ atom to form distorted corner-sharing SBa2CdGe tetrahedra. In the fourth S2- site, S2- is bonded to two Ba2+, one Cd2+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SBa2CdGe tetrahedra. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Cd2+, and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Cd2+, and one Ge4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Cd2+, and one Ge4+ atom. In the eighth S2- site, S2- is bonded to two Ba2+, one Cd2+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SBa2CdGe trigonal pyramids.
DOI: 10.17188/1189772
title: Materials Data on U(RhO3)2 by Materials Project

description: U(RhO3)2 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with eight equivalent RhO6 octahedra and edges with two equivalent RhO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are four shorter (2.09 Å) and two longer (2.13 Å) U–O bond lengths. Rh3+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with four equivalent UO6 octahedra, corners with four equivalent RhO6 octahedra, an edgeedge with one UO6 octahedra, and an edgeedge with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Rh–O bond distances ranging from 2.04–2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one U6+ and two equivalent Rh3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one U6+ and two equivalent Rh3+ atoms.
DOI: 10.17188/1189773
title: Materials Data on LaIr5 by Materials Project

description: Ir5La crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are six shorter (3.11 Å) and twelve longer (3.46 Å) La–Ir bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent La and six equivalent Ir atoms. All Ir–Ir bond lengths are 2.67 Å. In the second Ir site, Ir is bonded to four equivalent La and eight Ir atoms to form a mixture of corner, edge, and face-sharing IrLa4Ir8 cuboctahedra. All Ir–Ir bond lengths are 2.70 Å.
DOI: 10.17188/1189774
title: Materials Data on Ho3ScO6 by Materials Project

description: Ho3ScO6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ho3+ is bonded to six O2- atoms to form distorted HoO6 pentagonal pyramids that share corners with two ScO6 octahedra, corners with four equivalent HoO6 pentagonal pyramids, edges with two ScO6 octahedra, and edges with four equivalent HoO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–48°. There are a spread of Ho–O bond distances ranging from 2.22–2.34 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent HoO6 pentagonal pyramids and edges with six equivalent HoO6 pentagonal pyramids. All Sc–O bond lengths are 2.12 Å. In the second Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent HoO6 pentagonal pyramids and edges with six equivalent HoO6 pentagonal pyramids. All Sc–O bond lengths are 2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to three equivalent Ho3+ and one Sc3+ atom. In the second O2- site, O2- is bonded to three equivalent Ho3+ and one Sc3+ atom to form a mixture of distorted edge and corner-sharing OHo3Sc trigonal pyramids.
DOI: 10.17188/1189775
title: Materials Data on IrF4 by Materials Project

description: IrF4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ir4+ is bonded to six F1- atoms to form corner-sharing IrF6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ir–F bond distances ranging from 1.89–2.05 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ir4+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ir4+ atoms.
DOI: 10.17188/1189776
title: Materials Data on Li2TeO4 by Materials Project

description: Li2TeO4 is Spinel-like structured and crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are two shorter (1.99 Å) and two longer (2.06 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent TeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.36 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent TeO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Te–O bond distances ranging from 1.87–2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent Te6+ atoms to form distorted OLi2Te2 trigonal pyramids that share corners with six equivalent OLi3Te tetrahedra, corners with six equivalent OLi2Te2 trigonal pyramids, edges with two equivalent OLi3Te tetrahedra, and an edgeedge with one OLi2Te2 trigonal pyramid. In the second O2- site, O2- is bonded to three Li1+ and one Te6+ atom to form distorted OLi3Te tetrahedra that share corners with six equivalent OLi3Te tetrahedra, corners with six equivalent OLi2Te2 trigonal pyramids, an edgeedge with one OLi3Te tetrahedra, and edges with two equivalent OLi2Te2 trigonal pyramids.
DOI: 10.17188/1189777
title: Materials Data on CeZn2 by Materials Project

description: Zn2Ce crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to twelve equivalent Zn atoms. There are a spread of Ce–Zn bond distances ranging from 3.10–3.25 Å. Zn is bonded in a 10-coordinate geometry to six equivalent Ce and four equivalent Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.66–2.96 Å.
DOI: 10.17188/1189778
title: Materials Data on Ge3N4 by Materials Project

description: Ge3N4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ge4+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. There is three shorter (1.85 Å) and one longer (1.86 Å) Ge–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three equivalent Ge4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three equivalent Ge4+ atoms.
DOI: 10.17188/1189779
title: Materials Data on P3Ir by Materials Project

description: IrP3 is Skutterudite structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ir3+ is bonded to six equivalent P1- atoms to form IrP6 octahedra that share corners with six equivalent IrP6 octahedra and corners with twelve equivalent PP2Ir2 tetrahedra. The corner-sharing octahedral tilt angles are 63°. All Ir–P bond lengths are 2.37 Å. P1- is bonded to two equivalent Ir3+ and two equivalent P1- atoms to form PP2Ir2 tetrahedra that share corners with four equivalent IrP6 octahedra, corners with ten equivalent PP2Ir2 tetrahedra, and an edgeedge with one PP2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are one shorter (2.25 Å) and one longer (2.35 Å) P–P bond lengths.
DOI: 10.17188/1189780
title: Materials Data on B3Ru2 by Materials Project

description: Ru2B3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ru+4.50+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are one shorter (2.19 Å) and six longer (2.20 Å) Ru–B bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded to six equivalent Ru+4.50+ atoms to form distorted edge-sharing BRu6 pentagonal pyramids. In the second B3- site, B3- is bonded in a 7-coordinate geometry to four equivalent Ru+4.50+ and three equivalent B3- atoms. All B–B bond lengths are 1.86 Å.
DOI: 10.17188/1189782
title: Materials Data on HoPb3 by Materials Project

description: HoPb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho is bonded to twelve equivalent Pb atoms to form a mixture of face and corner-sharing HoPb12 cuboctahedra. All Ho–Pb bond lengths are 3.46 Å. Pb is bonded in a distorted square co-planar geometry to four equivalent Ho atoms.
DOI: 10.17188/1189783
title: Materials Data on HfB4Ir3 by Materials Project

description: HfIr3B4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Hf is bonded in a 9-coordinate geometry to nine equivalent B atoms. There are three shorter (2.60 Å) and six longer (2.63 Å) Hf–B bond lengths. Ir is bonded in a 6-coordinate geometry to six B atoms. There are a spread of Ir–B bond distances ranging from 2.16–2.46 Å. There are two inequivalent B sites. In the first B site, B is bonded in a body-centered cubic geometry to six equivalent Ir and two equivalent B atoms. Both B–B bond lengths are 1.76 Å. In the second B site, B is bonded in a 9-coordinate geometry to three equivalent Hf, four equivalent Ir, and two equivalent B atoms. Both B–B bond lengths are 2.22 Å.
DOI: 10.17188/1189784
title: Materials Data on B13P2 by Materials Project

description: B13P2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three B13P2 sheets oriented in the (0, 0, 1) direction. there are three inequivalent B+0.23- sites. In the first B+0.23- site, B+0.23- is bonded in a cuboctahedral geometry to twelve B+0.23- atoms. There is six shorter (1.76 Å) and six longer (1.83 Å) B–B bond length. In the second B+0.23- site, B+0.23- is bonded in a 1-coordinate geometry to six B+0.23- and one P+1.50+ atom. There are a spread of B–B bond distances ranging from 1.87–1.91 Å. The B–P bond length is 2.03 Å. In the third B+0.23- site, B+0.23- is bonded in a 8-coordinate geometry to eight B+0.23- atoms. All B–B bond lengths are 1.84 Å. P+1.50+ is bonded in a distorted T-shaped geometry to three equivalent B+0.23- atoms.
DOI: 10.17188/1189785
title: Materials Data on BaGeO3 by Materials Project

description: BaGeO3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.34 Å. Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1189786
title: Materials Data on SbO2 by Materials Project

description: SbO2 is Fluorite-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a body-centered cubic geometry to eight O atoms. There are six shorter (2.17 Å) and two longer (2.29 Å) Sb–O bond lengths. In the second Sb site, Sb is bonded in a body-centered cubic geometry to eight O atoms. There are two shorter (2.29 Å) and six longer (2.43 Å) Sb–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to four equivalent Sb atoms to form a mixture of edge and corner-sharing OSb4 tetrahedra. In the second O site, O is bonded to four equivalent Sb atoms to form a mixture of edge and corner-sharing OSb4 tetrahedra. In the third O site, O is bonded to four Sb atoms to form a mixture of edge and corner-sharing OSb4 tetrahedra.
DOI: 10.17188/1189787
title: Materials Data on PdF4 by Materials Project

description: PdF4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Pd4+ is bonded to six F1- atoms to form corner-sharing PdF6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Pd–F bond distances ranging from 1.88–2.06 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Pd4+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Pd4+ atoms.
DOI: 10.17188/1189788
title: Materials Data on AlV3 by Materials Project

description: V3Al crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. V is bonded in a 6-coordinate geometry to ten equivalent V and four equivalent Al atoms. There are two shorter (2.40 Å) and eight longer (2.95 Å) V–V bond lengths. All V–Al bond lengths are 2.69 Å. Al is bonded to twelve equivalent V atoms to form a mixture of face and edge-sharing AlV12 cuboctahedra.
DOI: 10.17188/1189789
title: Materials Data on TaSe2 by Materials Project

description: TaSe2 is Molybdenite-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of six TaSe2 sheets oriented in the (0, 0, 1) direction. Ta4+ is bonded to six equivalent Se2- atoms to form edge-sharing TaSe6 octahedra. All Ta–Se bond lengths are 2.61 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms.
DOI: 10.17188/1189790
title: Materials Data on P2Pt5 by Materials Project

description: Pt5P2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a distorted water-like geometry to four equivalent Pt2- and two equivalent P5+ atoms. There are a spread of Pt–Pt bond distances ranging from 2.86–2.89 Å. There are one shorter (2.35 Å) and one longer (2.40 Å) Pt–P bond lengths. In the second Pt2- site, Pt2- is bonded in a 3-coordinate geometry to seven Pt2- and three equivalent P5+ atoms. There are a spread of Pt–Pt bond distances ranging from 2.80–2.92 Å. There are a spread of Pt–P bond distances ranging from 2.33–2.62 Å. In the third Pt2- site, Pt2- is bonded in a distorted L-shaped geometry to four equivalent Pt2- and two equivalent P5+ atoms. Both Pt–P bond lengths are 2.35 Å. P5+ is bonded in a 6-coordinate geometry to six Pt2- atoms.