cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1273987
title: Materials Data on Y7FeI12 by Materials Project

description: Y7FeI12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to one Fe and five I atoms to form a mixture of distorted edge and corner-sharing YFeI5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Y–Fe bond length is 2.62 Å. There are a spread of Y–I bond distances ranging from 3.10–3.44 Å. In the second Y site, Y is bonded to six equivalent I atoms to form edge-sharing YI6 octahedra. All Y–I bond lengths are 3.05 Å. Fe is bonded in an octahedral geometry to six equivalent Y atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three equivalent Y atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Y atoms.
DOI: 10.17188/1273988
title: Materials Data on TiGaRh by Materials Project

description: TiRhGa is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti is bonded in a 10-coordinate geometry to six equivalent Rh and four equivalent Ga atoms. All Ti–Rh bond lengths are 2.96 Å. All Ti–Ga bond lengths are 2.56 Å. Rh is bonded in a 4-coordinate geometry to six equivalent Ti and four equivalent Ga atoms. All Rh–Ga bond lengths are 2.56 Å. Ga is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Rh atoms.
DOI: 10.17188/1273989
title: Materials Data on BaCl2 by Materials Project

description: BaCl2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (3.16 Å) and three longer (3.33 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are three shorter (3.09 Å) and six longer (3.42 Å) Ba–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share corners with ten equivalent ClBa4 tetrahedra, corners with six equivalent ClBa5 trigonal bipyramids, edges with two equivalent ClBa4 tetrahedra, and edges with six equivalent ClBa5 trigonal bipyramids. In the second Cl1- site, Cl1- is bonded to five Ba2+ atoms to form distorted ClBa5 trigonal bipyramids that share corners with six equivalent ClBa4 tetrahedra, corners with ten equivalent ClBa5 trigonal bipyramids, edges with six equivalent ClBa4 tetrahedra, and edges with six equivalent ClBa5 trigonal bipyramids.
DOI: 10.17188/1273990
title: Materials Data on CsPbBr3 by Materials Project

description: CsPbBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.76–4.01 Å. Pb2+ is bonded to six Br1- atoms to form edge-sharing PbBr6 octahedra. There are a spread of Pb–Br bond distances ranging from 2.89–3.30 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to two equivalent Cs1+ and three equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing BrCs2Pb3 trigonal bipyramids. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent Cs1+ and one Pb2+ atom. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1273991
title: Materials Data on CrI2 by Materials Project

description: I2Cr is Molybdenite structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two I2Cr sheets oriented in the (0, 0, 1) direction. Cr2+ is bonded to five I1- atoms to form a mixture of distorted corner and edge-sharing CrI5 square pyramids. There are four shorter (2.73 Å) and one longer (3.48 Å) Cr–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent Cr2+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to three equivalent Cr2+ atoms.
DOI: 10.17188/1273992
title: Materials Data on TbMg4Cu by Materials Project

description: TbCuMg4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg and one Cu atom. Both Mg–Mg bond lengths are 3.14 Å. The Mg–Cu bond length is 2.83 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to eleven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.29 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to four Mg and one Cu atom. Both Mg–Mg bond lengths are 3.10 Å. The Mg–Cu bond length is 2.83 Å. In the fourth Mg site, Mg is bonded in a distorted L-shaped geometry to one Mg and two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.70 Å. In the fifth Mg site, Mg is bonded to eight Tb and four equivalent Cu atoms to form distorted face-sharing MgTb8Cu4 cuboctahedra. There are four shorter (3.31 Å) and four longer (3.32 Å) Mg–Tb bond lengths. All Mg–Cu bond lengths are 2.99 Å. In the sixth Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Mg and four equivalent Cu atoms. All Tb–Cu bond lengths are 2.96 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Mg and four equivalent Cu atoms. All Tb–Cu bond lengths are 2.98 Å. Cu is bonded in a 9-coordinate geometry to five Mg and four Tb atoms.
DOI: 10.6084/m9.figshare.13020017
title: Metadata of files within journal contribution collection: Ecological correlates of chimpanzee (Pan troglodytes schweinfurthii) density in Mahale Mountains National Park, Tanzania

description: The metadata file shown here corresponds to datasets and analyses of research conducted in Mahale Mountains National Park (MMNP),Tanzania. The primary goal of this research was to acomplish the first comprehensive and systematic census of chimpanzees (<em>Pan troglodytes schweinfurthii</em>) inside MMNP. Additional objectives were to assess the diversity of plant and animal life, as well as the amount of human activity within park boundaries. This research was conducted from March 2018 - January 2019. Data were collected via distance sampling (wildlife) and plot sampling (botanical) along 102 transects line transects from across 13 survey sites. <br>
DOI: 10.17188/1273993
title: Materials Data on Y3Ni4B4C3 by Materials Project

description: Y3Ni4B4C3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a rectangular see-saw-like geometry to four equivalent C+3.67- atoms. All Y–C bond lengths are 2.54 Å. In the second Y3+ site, Y3+ is bonded to five C+3.67- atoms to form a mixture of corner and edge-sharing YC5 square pyramids. There are one shorter (2.42 Å) and four longer (2.54 Å) Y–C bond lengths. In the third Y3+ site, Y3+ is bonded to five C+3.67- atoms to form a mixture of corner and edge-sharing YC5 square pyramids. There are one shorter (2.41 Å) and four longer (2.54 Å) Y–C bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four B+1.50- atoms to form NiB4 tetrahedra that share corners with four CY5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are two shorter (2.07 Å) and two longer (2.10 Å) Ni–B bond lengths. In the second Ni2+ site, Ni2+ is bonded to four B+1.50- atoms to form NiB4 tetrahedra that share corners with four CY5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are two shorter (2.07 Å) and two longer (2.09 Å) Ni–B bond lengths. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C+3.67- atom. The B–C bond length is 1.49 Å. In the second B+1.50- site, B+1.50- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C+3.67- atom. The B–C bond length is 1.50 Å. In the third B+1.50- site, B+1.50- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C+3.67- atom. The B–C bond length is 1.49 Å. In the fourth B+1.50- site, B+1.50- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C+3.67- atom. The B–C bond length is 1.49 Å. There are three inequivalent C+3.67- sites. In the first C+3.67- site, C+3.67- is bonded to five Y3+ and one B+1.50- atom to form distorted CY5B octahedra that share corners with four equivalent CY5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with eight CY5B octahedra. The corner-sharing octahedral tilt angles are 3°. In the second C+3.67- site, C+3.67- is bonded to four equivalent Y3+ and two B+1.50- atoms to form distorted CY4B2 octahedra that share corners with four equivalent CY4B2 octahedra, corners with eight NiB4 tetrahedra, and edges with four equivalent CY4B2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C+3.67- site, C+3.67- is bonded to five Y3+ and one B+1.50- atom to form distorted CY5B octahedra that share corners with four equivalent CY5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with eight CY5B octahedra. The corner-sharing octahedral tilt angles are 3°.
DOI: 10.17188/1273994
title: Materials Data on La2C2Cl by Materials Project

description: La2C2Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. La3+ is bonded to five equivalent C+2.50- and three equivalent Cl1- atoms to form a mixture of distorted edge, face, and corner-sharing LaC5Cl3 hexagonal bipyramids. There are a spread of La–C bond distances ranging from 2.40–2.87 Å. There are a spread of La–Cl bond distances ranging from 3.18–3.29 Å. C+2.50- is bonded in a 6-coordinate geometry to five equivalent La3+ and one C+2.50- atom. The C–C bond length is 1.36 Å. Cl1- is bonded to six equivalent La3+ atoms to form distorted edge-sharing ClLa6 octahedra.
DOI: 10.6084/m9.figshare.13020017.v2
title: Metadata of files within journal contribution collection: Ecological correlates of chimpanzee (Pan troglodytes schweinfurthii) density in Mahale Mountains National Park, Tanzania

description: The metadata file shown here corresponds to datasets and analyses of research conducted in Mahale Mountains National Park (MMNP),Tanzania. The primary goal of this research was to acomplish the first comprehensive and systematic census of chimpanzees (<em>Pan troglodytes schweinfurthii</em>) inside MMNP. Additional objectives were to assess the diversity of plant and animal life, as well as the amount of human activity within park boundaries. This research was conducted from March 2018 - January 2019. Data were collected via distance sampling (wildlife) and plot sampling (botanical) along 102 transects line transects from across 13 survey sites. <br>
DOI: 10.6084/m9.figshare.13020017.v1
title: Metadata: Chimpanzee census in Mahale Mountains National Park, Tanzania

description: The metadata file shown here corresponds to datasets and analyses of research conducted in Mahale Mountains National Park (MMNP),Tanzania. The primary goal of this research was to acomplish the first comprehensive and systematic census of chimpanzees (<em>Pan troglodytes schweinfurthii</em>) inside MMNP. Additional objectives were to assess the diversity of plant and animal life, as well as the amount of human activity within park boundaries. This research was conducted from March 2018 - January 2019. Data were collected via distance sampling (wildlife) and plot sampling (botanical) along 102 transects line transects from across 13 survey sites. <br>
DOI: 10.17188/1273995
title: Materials Data on UMn2 by Materials Project

description: UMn2 is Cubic Laves structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to two equivalent U and twelve Mn atoms. Both U–U bond lengths are 2.79 Å. There are a spread of U–Mn bond distances ranging from 2.75–3.06 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent U and six Mn atoms to form a mixture of face, edge, and corner-sharing MnU6Mn6 cuboctahedra. There are four shorter (2.52 Å) and two longer (2.62 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to six equivalent U and six Mn atoms to form a mixture of distorted face, edge, and corner-sharing MnU6Mn6 cuboctahedra. Both Mn–Mn bond lengths are 2.20 Å.
DOI: 10.17188/1273996
title: Materials Data on CsTiI3 by Materials Project

description: CsTiI3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with six equivalent CsI12 cuboctahedra, corners with six equivalent TiI6 octahedra, faces with eight equivalent CsI12 cuboctahedra, and faces with six equivalent TiI6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are six shorter (4.17 Å) and six longer (4.31 Å) Cs–I bond lengths. Ti2+ is bonded to six equivalent I1- atoms to form TiI6 octahedra that share corners with six equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with two equivalent TiI6 octahedra. All Ti–I bond lengths are 2.88 Å. I1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Ti2+ atoms.
DOI: 10.17188/1273997
title: Materials Data on HgB2(CN)8 by Materials Project

description: (B)2Hg(CN)6(CN)2 crystallizes in the trigonal P-3m1 space group. The structure is zero-dimensional and consists of two boron molecules, two hydrogen cyanide molecules, and one Hg(CN)6 cluster. In the Hg(CN)6 cluster, Hg2+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Hg–N bond lengths are 2.41 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. N3- is bonded in a distorted linear geometry to one Hg2+ and one C2+ atom.
DOI: 10.17188/1273998
title: Materials Data on Tb(MnSi)2 by Materials Project

description: TbMn2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb4+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Tb–Si bond lengths are 3.03 Å. Mn2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing MnSi4 tetrahedra. All Mn–Si bond lengths are 2.37 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Tb4+, four equivalent Mn2+, and one Si4- atom. The Si–Si bond length is 2.50 Å.
DOI: 10.17188/1274000
title: Materials Data on CsReCl4 by Materials Project

description: CsReCl4 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.46–4.04 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.43–3.95 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.56–3.99 Å. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Cl1- atoms to form corner-sharing ReCl5 square pyramids. There are a spread of Re–Cl bond distances ranging from 2.33–2.61 Å. In the second Re3+ site, Re3+ is bonded to five Cl1- atoms to form corner-sharing ReCl5 square pyramids. There are a spread of Re–Cl bond distances ranging from 2.33–2.61 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Cs1+ and two equivalent Re3+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Re3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Re3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to three Cs1+ and one Re3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Cs1+ and one Re3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Cs1+ and two Re3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Re3+ atom.
DOI: 10.17188/1274001
title: Materials Data on Fe3NiN by Materials Project

description: Fe3NiN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded in a linear geometry to four equivalent Ni and two equivalent N atoms. All Fe–Ni bond lengths are 2.67 Å. Both Fe–N bond lengths are 1.89 Å. Ni is bonded to twelve equivalent Fe atoms to form NiFe12 cuboctahedra that share corners with twelve equivalent NiFe12 cuboctahedra, faces with six equivalent NiFe12 cuboctahedra, and faces with eight equivalent NFe6 octahedra. N is bonded to six equivalent Fe atoms to form NFe6 octahedra that share corners with six equivalent NFe6 octahedra and faces with eight equivalent NiFe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1274002
title: Materials Data on TiAl2 by Materials Project

description: TiAl2 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ti is bonded to two equivalent Ti and ten Al atoms to form distorted TiTi2Al10 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight equivalent TiTi2Al10 cuboctahedra, edges with four equivalent TiTi2Al10 cuboctahedra, edges with twenty AlTi6Al6 cuboctahedra, faces with seven equivalent TiTi2Al10 cuboctahedra, and faces with eleven AlTi4Al8 cuboctahedra. Both Ti–Ti bond lengths are 3.03 Å. There are a spread of Ti–Al bond distances ranging from 2.74–2.87 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six equivalent Ti and six Al atoms to form AlTi6Al6 cuboctahedra that share corners with twelve AlTi6Al6 cuboctahedra, edges with eight equivalent TiTi2Al10 cuboctahedra, edges with sixteen AlTi4Al8 cuboctahedra, faces with six equivalent TiTi2Al10 cuboctahedra, and faces with twelve AlTi6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.72–2.90 Å. In the second Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent TiTi2Al10 cuboctahedra, corners with eight AlTi6Al6 cuboctahedra, edges with twelve equivalent TiTi2Al10 cuboctahedra, edges with twelve equivalent AlTi6Al6 cuboctahedra, faces with five equivalent TiTi2Al10 cuboctahedra, and faces with thirteen AlTi6Al6 cuboctahedra. All Al–Al bond lengths are 2.81 Å.
DOI: 10.17188/1274003
title: Materials Data on KPr3Te8 by Materials Project

description: KPr3Te8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Te+1.25- atoms. There are a spread of K–Te bond distances ranging from 3.63–3.85 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Te+1.25- atoms. There are a spread of Pr–Te bond distances ranging from 3.24–3.35 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Te+1.25- atoms. There are a spread of Pr–Te bond distances ranging from 3.25–3.37 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Te+1.25- atoms. There are a spread of Pr–Te bond distances ranging from 3.26–3.45 Å. There are eight inequivalent Te+1.25- sites. In the first Te+1.25- site, Te+1.25- is bonded in a 7-coordinate geometry to one K1+, two Pr3+, and four Te+1.25- atoms. There are a spread of Te–Te bond distances ranging from 3.02–3.29 Å. In the second Te+1.25- site, Te+1.25- is bonded in a 6-coordinate geometry to two equivalent K1+, two Pr3+, and two equivalent Te+1.25- atoms. In the third Te+1.25- site, Te+1.25- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the fourth Te+1.25- site, Te+1.25- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the fifth Te+1.25- site, Te+1.25- is bonded in a 7-coordinate geometry to two equivalent K1+, two Pr3+, and three Te+1.25- atoms. There are one shorter (2.90 Å) and one longer (3.44 Å) Te–Te bond lengths. In the sixth Te+1.25- site, Te+1.25- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the seventh Te+1.25- site, Te+1.25- is bonded in a 7-coordinate geometry to one K1+, two equivalent Pr3+, and four Te+1.25- atoms. There are one shorter (2.90 Å) and one longer (3.43 Å) Te–Te bond lengths. In the eighth Te+1.25- site, Te+1.25- is bonded in a 7-coordinate geometry to two equivalent K1+, two Pr3+, and three Te+1.25- atoms.
DOI: 10.17188/1274004
title: Materials Data on SiI2 (SG:14) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1274005
title: Materials Data on PrCoGe by Materials Project

description: PrCoGe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pr is bonded in a 9-coordinate geometry to four equivalent Co and five equivalent Ge atoms. All Pr–Co bond lengths are 3.01 Å. There are four shorter (3.08 Å) and one longer (3.54 Å) Pr–Ge bond lengths. Co is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Ge atoms. All Co–Ge bond lengths are 2.43 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Pr and four equivalent Co atoms.
DOI: 10.17188/1274006
title: Materials Data on Nb3TeI7 by Materials Project

description: Nb3TeI7 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Nb3TeI7 sheet oriented in the (0, 0, 1) direction. Nb3+ is bonded to one Te2- and five I1- atoms to form distorted edge-sharing NbTeI5 octahedra. The Nb–Te bond length is 2.74 Å. There are a spread of Nb–I bond distances ranging from 2.76–3.07 Å. Te2- is bonded in a 12-coordinate geometry to three equivalent Nb3+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Nb3+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to two equivalent Nb3+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nb3+ atoms.