cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1192117
title: Materials Data on CaS by Materials Project

description: CaS is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form a mixture of edge and corner-sharing CaS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–S bond lengths are 2.86 Å. S2- is bonded to six equivalent Ca2+ atoms to form a mixture of edge and corner-sharing SCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1192118
title: Materials Data on ThAl2 by Materials Project

description: ThAl2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to four equivalent Th and twelve equivalent Al atoms. All Th–Th bond lengths are 3.49 Å. All Th–Al bond lengths are 3.34 Å. Al is bonded to six equivalent Th and six equivalent Al atoms to form a mixture of face, edge, and corner-sharing AlTh6Al6 cuboctahedra. All Al–Al bond lengths are 2.85 Å.
DOI: 10.17188/1192119
title: Materials Data on TmAl by Materials Project

description: TmAl crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 2-coordinate geometry to eight Al atoms. There are a spread of Tm–Al bond distances ranging from 3.02–3.37 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to eight Al atoms. There are a spread of Tm–Al bond distances ranging from 3.02–3.51 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to eight Tm and four Al atoms to form a mixture of distorted edge, corner, and face-sharing AlTm8Al4 cuboctahedra. There are two shorter (2.72 Å) and two longer (2.78 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to eight Tm and two equivalent Al atoms.
DOI: 10.17188/1192120
title: Materials Data on Al10V by Materials Project

description: Al10V is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share corners with six equivalent VAl12 cuboctahedra and edges with six equivalent AlAl12 cuboctahedra. There are six shorter (2.56 Å) and six longer (2.84 Å) V–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to twelve equivalent Al atoms to form AlAl12 cuboctahedra that share edges with six equivalent VAl12 cuboctahedra and edges with six equivalent AlAl12 cuboctahedra. All Al–Al bond lengths are 3.07 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to one V and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.96 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent V and ten Al atoms. All Al–Al bond lengths are 2.87 Å.
DOI: 10.17188/1192121
title: Materials Data on Y3Al2 by Materials Project

description: Y3Al2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a distorted square co-planar geometry to four equivalent Al atoms. All Y–Al bond lengths are 3.32 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to six equivalent Al atoms. There are four shorter (3.11 Å) and two longer (3.13 Å) Y–Al bond lengths. In the third Y site, Y is bonded in a 6-coordinate geometry to six equivalent Al atoms. There are two shorter (3.07 Å) and four longer (3.23 Å) Y–Al bond lengths. Al is bonded in a 10-coordinate geometry to eight Y and two equivalent Al atoms. There are one shorter (2.77 Å) and one longer (3.02 Å) Al–Al bond lengths.
DOI: 10.17188/1192122
title: Materials Data on Zr5Al3 by Materials Project

description: Zr5Al3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Zr and four equivalent Al atoms. Both Zr–Zr bond lengths are 2.70 Å. All Zr–Al bond lengths are 2.90 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six Al atoms. There are a spread of Zr–Al bond distances ranging from 2.92–3.14 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to eight equivalent Zr and two equivalent Al atoms. Both Al–Al bond lengths are 2.70 Å. In the second Al site, Al is bonded in a distorted q6 geometry to ten Zr atoms.
DOI: 10.17188/1192123
title: Materials Data on LiB by Materials Project

description: LiB crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded to six equivalent B atoms to form a mixture of distorted edge, corner, and face-sharing LiB6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are two shorter (2.21 Å) and four longer (2.52 Å) Li–B bond lengths. B is bonded in a 8-coordinate geometry to six equivalent Li and two equivalent B atoms. Both B–B bond lengths are 1.57 Å.
DOI: 10.17188/1192124
title: Materials Data on ScP by Materials Project

description: ScP is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc3+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All Sc–P bond lengths are 2.84 Å. P3- is bonded in a body-centered cubic geometry to eight equivalent Sc3+ atoms.
DOI: 10.17188/1192125
title: Materials Data on Tb5Ge4 by Materials Project

description: Tb5Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded to six Ge atoms to form corner-sharing TbGe6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Tb–Ge bond distances ranging from 2.98–3.14 Å. In the second Tb site, Tb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.99–3.64 Å. In the third Tb site, Tb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.88–3.07 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Tb and one Ge atom. The Ge–Ge bond length is 2.74 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Tb and one Ge atom. In the third Ge site, Ge is bonded in a 8-coordinate geometry to eight Tb atoms.
DOI: 10.17188/1192126
title: Materials Data on MoN by Materials Project

description: MoN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mo3+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing MoN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–N bond lengths are 2.18 Å. N3- is bonded to six equivalent Mo3+ atoms to form a mixture of edge and corner-sharing NMo6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1192127
title: Materials Data on YP by Materials Project

description: P1Y is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All Y–P bond lengths are 3.01 Å. P3- is bonded in a body-centered cubic geometry to eight equivalent Y3+ atoms.
DOI: 10.17188/1192128
title: Materials Data on YAs by Materials Project

description: YAs is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Y–As bond lengths are 3.11 Å. As3- is bonded in a body-centered cubic geometry to eight equivalent Y3+ atoms.
DOI: 10.17188/1192129
title: Materials Data on Sc2GaC by Materials Project

description: Sc2GaC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded in a 3-coordinate geometry to three equivalent Ga and three equivalent C atoms. All Sc–Ga bond lengths are 3.09 Å. All Sc–C bond lengths are 2.28 Å. Ga is bonded in a 6-coordinate geometry to six equivalent Sc atoms. C is bonded to six equivalent Sc atoms to form edge-sharing CSc6 octahedra.
DOI: 10.17188/1192130
title: Materials Data on SmNiAs by Materials Project

description: SmNiAs crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm2+ is bonded to six equivalent As3- atoms to form a mixture of distorted corner, edge, and face-sharing SmAs6 pentagonal pyramids. All Sm–As bond lengths are 3.09 Å. Ni1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Ni–As bond lengths are 2.36 Å. As3- is bonded in a 3-coordinate geometry to six equivalent Sm2+ and three equivalent Ni1+ atoms.
DOI: 10.17188/1192131
title: Materials Data on CrInCo2 by Materials Project

description: Co2CrIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cr is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Cr–Co bond lengths are 2.59 Å. Co is bonded in a body-centered cubic geometry to four equivalent Cr and four equivalent In atoms. All Co–In bond lengths are 2.59 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Co atoms.
DOI: 10.17188/1192132
title: Materials Data on Na2BeB2O5 by Materials Project

description: Na2BeB2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.96 Å. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.64 Å) and two longer (1.67 Å) Be–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Na1+, one Be2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Na1+, one Be2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two equivalent B3+ atoms.
DOI: 10.17188/1192133
title: Materials Data on PrSe by Materials Project

description: PrSe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded to six equivalent Se atoms to form a mixture of edge and corner-sharing PrSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–Se bond lengths are 3.02 Å. Se is bonded to six equivalent Pr atoms to form a mixture of edge and corner-sharing SePr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1192134
title: Materials Data on TiGePd by Materials Project

description: TiPdGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ti is bonded in a 11-coordinate geometry to six equivalent Pd and five Ge atoms. There are two shorter (2.88 Å) and four longer (3.04 Å) Ti–Pd bond lengths. All Ti–Ge bond lengths are 2.74 Å. Pd is bonded in a 10-coordinate geometry to six equivalent Ti and four Ge atoms. There are two shorter (2.50 Å) and two longer (2.54 Å) Pd–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ti and three equivalent Pd atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Ti and six equivalent Pd atoms.
DOI: 10.17188/1192135
title: Materials Data on TmSnAu by Materials Project

description: TmAuSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Tm is bonded in a 3-coordinate geometry to six equivalent Au and six equivalent Sn atoms. There are three shorter (2.97 Å) and three longer (3.67 Å) Tm–Au bond lengths. There are three shorter (3.19 Å) and three longer (3.37 Å) Tm–Sn bond lengths. Au is bonded in a 10-coordinate geometry to six equivalent Tm and four equivalent Sn atoms. There are three shorter (2.82 Å) and one longer (2.92 Å) Au–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent Tm and four equivalent Au atoms.
DOI: 10.17188/1192136
title: Materials Data on BaAgTeF by Materials Project

description: BaAgTeF is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four equivalent F1- atoms. All Ba–Te bond lengths are 3.64 Å. All Ba–F bond lengths are 2.71 Å. Ag1+ is bonded to four equivalent Te2- atoms to form distorted AgTe4 tetrahedra that share corners with four equivalent AgTe4 tetrahedra, corners with twelve equivalent FBa4Te4 tetrahedra, edges with two equivalent FBa4Te4 tetrahedra, and edges with four equivalent AgTe4 tetrahedra. All Ag–Te bond lengths are 2.92 Å. Te2- is bonded in a 12-coordinate geometry to four equivalent Ba2+, four equivalent Ag1+, and four equivalent F1- atoms. All Te–F bond lengths are 3.87 Å. F1- is bonded to four equivalent Ba2+ and four equivalent Te2- atoms to form FBa4Te4 tetrahedra that share corners with twelve equivalent AgTe4 tetrahedra, edges with two equivalent AgTe4 tetrahedra, edges with four equivalent FBa4Te4 tetrahedra, and faces with four equivalent FBa4Te4 tetrahedra.
DOI: 10.17188/1192137
title: Materials Data on Y(Al5Fe)2 by Materials Project

description: YFe2Al10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to four equivalent Fe and sixteen Al atoms. All Y–Fe bond lengths are 3.41 Å. There are a spread of Y–Al bond distances ranging from 3.10–3.65 Å. Fe is bonded in a 10-coordinate geometry to two equivalent Y and ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.51–2.71 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Y, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.59–2.82 Å. In the second Al site, Al is bonded to one Y, two equivalent Fe, and nine Al atoms to form a mixture of distorted corner and face-sharing AlYAl9Fe2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.70–3.00 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Y, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.56–2.74 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Y, two equivalent Fe, and eight Al atoms. There are one shorter (2.69 Å) and two longer (2.78 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Y, two equivalent Fe, and eight Al atoms.
DOI: 10.17188/1192138
title: Materials Data on ErAgPb by Materials Project

description: ErAgPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to six equivalent Ag and five Pb atoms. There are two shorter (3.33 Å) and four longer (3.62 Å) Er–Ag bond lengths. There are four shorter (3.19 Å) and one longer (3.24 Å) Er–Pb bond lengths. Ag is bonded in a 12-coordinate geometry to six equivalent Er, two equivalent Ag, and four Pb atoms. Both Ag–Ag bond lengths are 3.20 Å. There are two shorter (2.89 Å) and two longer (2.93 Å) Ag–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted q6 geometry to three equivalent Er and six equivalent Ag atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Ag atoms.
DOI: 10.17188/1192142
title: Materials Data on LuAgPb by Materials Project

description: LuAgPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Lu is bonded in a 5-coordinate geometry to six equivalent Ag and five Pb atoms. There are two shorter (3.30 Å) and four longer (3.60 Å) Lu–Ag bond lengths. There are four shorter (3.17 Å) and one longer (3.23 Å) Lu–Pb bond lengths. Ag is bonded in a 12-coordinate geometry to six equivalent Lu, two equivalent Ag, and four Pb atoms. Both Ag–Ag bond lengths are 3.18 Å. There are two shorter (2.87 Å) and two longer (2.92 Å) Ag–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted q6 geometry to three equivalent Lu and six equivalent Ag atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent Ag atoms.
DOI: 10.17188/1192144
title: Materials Data on HoCuPb by Materials Project

description: HoCuPb crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to three equivalent Cu and six equivalent Pb atoms. All Ho–Cu bond lengths are 2.94 Å. There are three shorter (3.16 Å) and three longer (3.31 Å) Ho–Pb bond lengths. Cu is bonded in a 10-coordinate geometry to three equivalent Ho and four equivalent Pb atoms. There are three shorter (2.76 Å) and one longer (2.95 Å) Cu–Pb bond lengths. Pb is bonded in a 10-coordinate geometry to six equivalent Ho and four equivalent Cu atoms.
DOI: 10.17188/1192145
title: Materials Data on ErCuPb by Materials Project

description: ErCuPb crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to three equivalent Cu and six equivalent Pb atoms. All Er–Cu bond lengths are 2.93 Å. There are three shorter (3.15 Å) and three longer (3.30 Å) Er–Pb bond lengths. Cu is bonded in a 7-coordinate geometry to three equivalent Er and four equivalent Pb atoms. There are three shorter (2.75 Å) and one longer (2.93 Å) Cu–Pb bond lengths. Pb is bonded in a 10-coordinate geometry to six equivalent Er and four equivalent Cu atoms.
DOI: 10.17188/1192146
title: Materials Data on LuCuPb by Materials Project

description: LuCuPb crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to three equivalent Cu and six equivalent Pb atoms. All Lu–Cu bond lengths are 2.90 Å. There are three shorter (3.13 Å) and three longer (3.28 Å) Lu–Pb bond lengths. Cu is bonded in a 7-coordinate geometry to three equivalent Lu and four equivalent Pb atoms. There are three shorter (2.74 Å) and one longer (2.89 Å) Cu–Pb bond lengths. Pb is bonded in a 10-coordinate geometry to six equivalent Lu and four equivalent Cu atoms.
DOI: 10.17188/1192147
title: Materials Data on Mg(AlS2)2 by Materials Project

description: MgAl2S4 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three MgAl2S4 sheets oriented in the (0, 0, 1) direction. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with six equivalent AlS4 tetrahedra and edges with six equivalent MgS6 octahedra. All Mg–S bond lengths are 2.55 Å. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent MgS6 octahedra and corners with six equivalent AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.17 Å) and three longer (2.35 Å) Al–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mg2+ and one Al3+ atom.
DOI: 10.17188/1192148
title: Materials Data on Ta3Ga2 by Materials Project

description: Ta3Ga2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to six equivalent Ga atoms. There are two shorter (2.62 Å) and four longer (2.75 Å) Ta–Ga bond lengths. In the second Ta site, Ta is bonded in a square co-planar geometry to four equivalent Ga atoms. All Ta–Ga bond lengths are 2.73 Å. Ga is bonded in a 9-coordinate geometry to eight Ta and one Ga atom. The Ga–Ga bond length is 2.47 Å.
DOI: 10.17188/1192149
title: Materials Data on PrB3 by Materials Project

description: PrB3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr3+ is bonded in a 12-coordinate geometry to twelve equivalent B1- atoms. There are six shorter (2.84 Å) and six longer (2.91 Å) Pr–B bond lengths. B1- is bonded in a 10-coordinate geometry to four equivalent Pr3+ and six equivalent B1- atoms. There is two shorter (1.80 Å) and four longer (2.02 Å) B–B bond length.
DOI: 10.17188/1192150
title: Materials Data on KYTe2 by Materials Project

description: KYTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Te2- atoms to form KTe6 octahedra that share corners with six equivalent YTe6 octahedra, edges with six equivalent KTe6 octahedra, and edges with six equivalent YTe6 octahedra. The corner-sharing octahedral tilt angles are 9°. All K–Te bond lengths are 3.54 Å. Y3+ is bonded to six equivalent Te2- atoms to form YTe6 octahedra that share corners with six equivalent KTe6 octahedra, edges with six equivalent KTe6 octahedra, and edges with six equivalent YTe6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Y–Te bond lengths are 3.12 Å. Te2- is bonded to three equivalent K1+ and three equivalent Y3+ atoms to form a mixture of edge and corner-sharing TeK3Y3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1192151
title: Materials Data on RbYTe2 by Materials Project

description: RbYTe2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent Te2- atoms to form distorted RbTe6 pentagonal pyramids that share corners with six equivalent YTe6 octahedra, edges with six equivalent YTe6 octahedra, and edges with six equivalent RbTe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. All Rb–Te bond lengths are 3.67 Å. Y3+ is bonded to six equivalent Te2- atoms to form YTe6 octahedra that share corners with six equivalent RbTe6 pentagonal pyramids, edges with six equivalent YTe6 octahedra, and edges with six equivalent RbTe6 pentagonal pyramids. All Y–Te bond lengths are 3.12 Å. Te2- is bonded to three equivalent Rb1+ and three equivalent Y3+ atoms to form a mixture of edge, face, and corner-sharing TeRb3Y3 octahedra. The corner-sharing octahedra tilt angles range from 0–42°.
DOI: 10.17188/1192152
title: Materials Data on Zr2Te2P by Materials Project

description: Zr2PTe2 is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Zr2PTe2 sheets oriented in the (0, 0, 1) direction. Zr+3.50+ is bonded to three equivalent P3- and three equivalent Te2- atoms to form a mixture of edge and corner-sharing ZrTe3P3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–P bond lengths are 2.65 Å. All Zr–Te bond lengths are 2.92 Å. P3- is bonded to six equivalent Zr+3.50+ atoms to form edge-sharing PZr6 octahedra. Te2- is bonded in a 3-coordinate geometry to three equivalent Zr+3.50+ atoms.