cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1207097
title: Materials Data on La5TlTe8 by Materials Project

description: La5TlTe8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to eight Te2- atoms to form distorted LaTe8 hexagonal bipyramids that share corners with two equivalent TlTe8 hexagonal bipyramids, corners with six LaTe8 hexagonal bipyramids, edges with four equivalent LaTe8 hexagonal bipyramids, faces with two equivalent TlTe8 hexagonal bipyramids, and faces with six LaTe8 hexagonal bipyramids. There are a spread of La–Te bond distances ranging from 3.24–3.51 Å. In the second La3+ site, La3+ is bonded to eight Te2- atoms to form distorted LaTe8 hexagonal bipyramids that share corners with eight equivalent LaTe8 hexagonal bipyramids, edges with four equivalent TlTe8 hexagonal bipyramids, and faces with eight equivalent LaTe8 hexagonal bipyramids. There are four shorter (3.29 Å) and four longer (3.41 Å) La–Te bond lengths. Tl1+ is bonded to eight Te2- atoms to form distorted TlTe8 hexagonal bipyramids that share corners with eight equivalent LaTe8 hexagonal bipyramids, edges with four equivalent LaTe8 hexagonal bipyramids, and faces with eight equivalent LaTe8 hexagonal bipyramids. There are four shorter (3.39 Å) and four longer (3.54 Å) Tl–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to five La3+ and one Tl1+ atom. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to five La3+ and one Tl1+ atom.
DOI: 10.17188/1207098
title: Materials Data on AgBiI4 by Materials Project

description: AgBiI4 is trigonal omega-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ag1+ is bonded to six I1- atoms to form AgI6 octahedra that share edges with two equivalent AgI6 octahedra and edges with four equivalent BiI6 octahedra. There are four shorter (3.03 Å) and two longer (3.28 Å) Ag–I bond lengths. Bi3+ is bonded to six I1- atoms to form BiI6 octahedra that share edges with two equivalent BiI6 octahedra and edges with four equivalent AgI6 octahedra. There are two shorter (3.10 Å) and four longer (3.14 Å) Bi–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one Bi3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Ag1+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1207099
title: Materials Data on NdBRh3 by Materials Project

description: NdRh3B1.000 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd is bonded to twelve equivalent Rh atoms to form NdRh12 cuboctahedra that share corners with twelve equivalent NdRh12 cuboctahedra, faces with six equivalent NdRh12 cuboctahedra, and faces with eight equivalent BRh6 octahedra. All Nd–Rh bond lengths are 3.01 Å. Rh is bonded to four equivalent Nd and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing RhNd4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.13 Å. B is bonded to six equivalent Rh atoms to form BRh6 octahedra that share corners with six equivalent BRh6 octahedra and faces with eight equivalent NdRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1207100
title: Materials Data on BaBi2O5 by Materials Project

description: BaBi2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.78 Å. Bi4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.10 Å) and four longer (2.25 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Bi4+ atoms to form a mixture of distorted corner and edge-sharing OBa2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Bi4+ atoms.
DOI: 10.17188/1207101
title: Materials Data on KAuS5 by Materials Project

description: KAuS5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S+0.40- atoms. There are four shorter (3.52 Å) and four longer (3.54 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten S+0.40- atoms. There are a spread of K–S bond distances ranging from 3.30–3.77 Å. Au1+ is bonded in a distorted linear geometry to two equivalent S+0.40- atoms. Both Au–S bond lengths are 2.33 Å. There are three inequivalent S+0.40- sites. In the first S+0.40- site, S+0.40- is bonded in a 2-coordinate geometry to one K1+ and two equivalent S+0.40- atoms. Both S–S bond lengths are 2.08 Å. In the second S+0.40- site, S+0.40- is bonded in a 4-coordinate geometry to two K1+ and two S+0.40- atoms. The S–S bond length is 2.08 Å. In the third S+0.40- site, S+0.40- is bonded to two K1+, one Au1+, and one S+0.40- atom to form distorted corner-sharing SK2AuS tetrahedra.
DOI: 10.17188/1207102
title: Materials Data on NiO2 by Materials Project

description: NiO2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three NiO2 sheets oriented in the (0, 0, 1) direction. Ni4+ is bonded to six equivalent O2- atoms to form edge-sharing NiO6 octahedra. All Ni–O bond lengths are 1.88 Å. O2- is bonded in a distorted T-shaped geometry to three equivalent Ni4+ atoms.
DOI: 10.17188/1207103
title: Materials Data on LiMnO2 by Materials Project

description: LiMnO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.10–2.32 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.90 Å) and two longer (2.22 Å) Li–O bond lengths. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with four equivalent LiO6 octahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.28 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Mn–O bond distances ranging from 1.95–2.51 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OLi2Mn3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Mn3+ atoms.
DOI: 10.17188/1207104
title: Materials Data on Ta2Sn2O7 by Materials Project

description: Sn2Ta2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of one Sn2O framework and one TaO3 framework. In the Sn2O framework, Sn2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Sn–O bond lengths are 2.32 Å. O2- is bonded to four equivalent Sn2+ atoms to form corner-sharing OSn4 tetrahedra. In the TaO3 framework, Ta5+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 39°. All Ta–O bond lengths are 2.01 Å. O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ atoms.
DOI: 10.17188/1207105
title: Materials Data on Gd3GaO6 by Materials Project

description: Gd3GaO6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share a cornercorner with one GaO4 tetrahedra, edges with two equivalent GdO7 pentagonal bipyramids, and an edgeedge with one GaO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.32–2.49 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.25–2.63 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one GdO7 pentagonal bipyramid and an edgeedge with one GdO7 pentagonal bipyramid. There is one shorter (1.86 Å) and three longer (1.89 Å) Ga–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one Ga3+ atom to form distorted OGd3Ga tetrahedra that share corners with eight equivalent OGd4 tetrahedra, corners with four equivalent OGd3Ga trigonal pyramids, and edges with two equivalent OGd3Ga trigonal pyramids. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Gd3+ and one Ga3+ atom. In the third O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with six OGd3Ga tetrahedra, corners with six equivalent OGd3Ga trigonal pyramids, edges with three equivalent OGd4 tetrahedra, and an edgeedge with one OGd3Ga trigonal pyramid. In the fourth O2- site, O2- is bonded to three Gd3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OGd3Ga trigonal pyramids.
DOI: 10.17188/1207106
title: Materials Data on ZnSiAs2 by Materials Project

description: ZnSiAs2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra and corners with eight equivalent SiAs4 tetrahedra. All Zn–As bond lengths are 2.48 Å. Si4+ is bonded to four equivalent As3- atoms to form SiAs4 tetrahedra that share corners with four equivalent SiAs4 tetrahedra and corners with eight equivalent ZnAs4 tetrahedra. All Si–As bond lengths are 2.40 Å. As3- is bonded to two equivalent Zn2+ and two equivalent Si4+ atoms to form corner-sharing AsZn2Si2 tetrahedra.
DOI: 10.17188/1207107
title: Materials Data on BaRuO3 by Materials Project

description: BaRuO3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent RuO6 octahedra. There are six shorter (2.91 Å) and six longer (2.93 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent RuO6 octahedra, faces with eight BaO12 cuboctahedra, and faces with six equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are six shorter (2.91 Å) and six longer (3.00 Å) Ba–O bond lengths. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–O bond lengths are 2.02 Å. 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 Ru4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ru4+ atoms.
DOI: 10.17188/1207108
title: Materials Data on Li2MoO3 by Materials Project

description: Li2MoO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent MoO6 octahedra, edges with four equivalent MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.16–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent MoO6 octahedra, edges with four equivalent MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are two shorter (2.12 Å) and four longer (2.22 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are four shorter (2.17 Å) and two longer (2.18 Å) Li–O bond lengths. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are four shorter (2.08 Å) and two longer (2.09 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Mo4+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Mo4+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.
DOI: 10.17188/1207109
title: Materials Data on BaRuO3 by Materials Project

description: BaRuO3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.90–2.94 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight RuO6 octahedra. There are six shorter (2.90 Å) and six longer (2.93 Å) Ba–O bond lengths. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.02 Å) and three longer (2.04 Å) Ru–O bond lengths. In the second Ru4+ site, Ru4+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Ru–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ru4+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ru4+ atoms to form a mixture of distorted corner and face-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°.
DOI: 10.17188/1207111
title: Materials Data on Sc by Materials Project

description: Sc is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Sc atoms to form a mixture of edge, face, and corner-sharing ScSc12 cuboctahedra. All Sc–Sc bond lengths are 3.27 Å.
DOI: 10.17188/1207113
title: Materials Data on Ba(NdSe2)2 by Materials Project

description: Ba(NdSe2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent Se2- atoms to form distorted BaSe8 hexagonal bipyramids that share corners with eight equivalent NdSe8 hexagonal bipyramids, edges with four equivalent BaSe8 hexagonal bipyramids, and faces with eight equivalent NdSe8 hexagonal bipyramids. There are four shorter (3.21 Å) and four longer (3.36 Å) Ba–Se bond lengths. Nd3+ is bonded to eight equivalent Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share corners with four equivalent BaSe8 hexagonal bipyramids, corners with four equivalent NdSe8 hexagonal bipyramids, edges with four equivalent NdSe8 hexagonal bipyramids, faces with four equivalent BaSe8 hexagonal bipyramids, and faces with four equivalent NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 2.99–3.35 Å. Se2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent Nd3+ atoms.
DOI: 10.17188/1207114
title: Materials Data on BaUS3 by Materials Project

description: BaUS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.63 Å. U4+ is bonded to six S2- atoms to form corner-sharing US6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There are a spread of U–S bond distances ranging from 2.67–2.70 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent U4+ atoms. In the second S2- site, S2- is bonded to two equivalent Ba2+ and two equivalent U4+ atoms to form distorted corner-sharing SBa2U2 tetrahedra.
DOI: 10.17188/1207115
title: Materials Data on YAl4Ni by Materials Project

description: YNiAl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.16 Å. There are a spread of Y–Al bond distances ranging from 2.99–3.37 Å. Ni is bonded in a 7-coordinate geometry to two equivalent Y and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.32–2.48 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Y, three equivalent Ni, and one Al atom. The Al–Al bond length is 2.94 Å. In the second Al site, Al is bonded in a distorted q6 geometry to four equivalent Y and six Al atoms. All Al–Al bond lengths are 2.87 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to three equivalent Y, one Ni, and four equivalent Al atoms.
DOI: 10.17188/1207116
title: Materials Data on Co2SnO4 by Materials Project

description: Co2SnO4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent CoO6 octahedra and corners with six equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are two shorter (2.02 Å) and two longer (2.04 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent SnO6 octahedra. There are four shorter (2.11 Å) and two longer (2.18 Å) Co–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with four equivalent CoO6 octahedra. There are two shorter (2.07 Å) and four longer (2.12 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Co2+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded to three Co2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing OCo3Sn trigonal pyramids.
DOI: 10.17188/1207118
title: Materials Data on ErAgS2 by Materials Project

description: ErAgS2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Er3+ is bonded to six equivalent S2- atoms to form ErS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent ErS6 octahedra, edges with four equivalent ErS6 octahedra, and edges with eight equivalent AgS6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are four shorter (2.71 Å) and two longer (2.72 Å) Er–S bond lengths. Ag1+ is bonded to six equivalent S2- atoms to form distorted AgS6 octahedra that share corners with two equivalent ErS6 octahedra, corners with four equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight equivalent ErS6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are four shorter (2.71 Å) and two longer (3.34 Å) Ag–S bond lengths. S2- is bonded to three equivalent Er3+ and three equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing SEr3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°.
DOI: 10.17188/1207119
title: Materials Data on Ce3(BN2)2 by Materials Project

description: Ce3(BN2)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six equivalent N3- atoms to form distorted edge-sharing CeN6 pentagonal pyramids. There are two shorter (2.42 Å) and four longer (2.52 Å) Ce–N bond lengths. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Ce–N bond lengths are 2.64 Å. B is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.49 Å. N3- is bonded in a distorted single-bond geometry to five Ce4+ and one B atom.
DOI: 10.17188/1207120
title: Materials Data on Ca(LaTe2)2 by Materials Project

description: Ca(LaTe2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent Te2- atoms to form distorted CaTe8 hexagonal bipyramids that share corners with eight equivalent LaTe8 hexagonal bipyramids, edges with four equivalent CaTe8 hexagonal bipyramids, and faces with eight equivalent LaTe8 hexagonal bipyramids. There are four shorter (3.23 Å) and four longer (3.48 Å) Ca–Te bond lengths. La3+ is bonded to eight equivalent Te2- atoms to form distorted LaTe8 hexagonal bipyramids that share corners with four equivalent CaTe8 hexagonal bipyramids, corners with four equivalent LaTe8 hexagonal bipyramids, edges with four equivalent LaTe8 hexagonal bipyramids, faces with four equivalent CaTe8 hexagonal bipyramids, and faces with four equivalent LaTe8 hexagonal bipyramids. There are a spread of La–Te bond distances ranging from 3.25–3.47 Å. Te2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four equivalent La3+ atoms.