cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1672304
title: Materials Data on Ba3TiZnWO9 by Materials Project

description: Ba3TiWZnO9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three 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 TiO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one TiO6 octahedra, faces with three equivalent WO6 octahedra, and faces with three equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ba–O bond distances ranging from 2.90–3.06 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent WO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one WO6 octahedra, faces with three equivalent TiO6 octahedra, and faces with three equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ba–O bond distances ranging from 2.94–3.11 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent ZnO6 octahedra, faces with three equivalent TiO6 octahedra, and faces with three equivalent WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.91–2.99 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent ZnO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one WO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (1.84 Å) and three longer (2.21 Å) Ti–O bond lengths. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent ZnO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There is three shorter (1.93 Å) and three longer (1.99 Å) W–O bond length. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent WO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are three shorter (2.11 Å) and three longer (2.20 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ti4+, and one Zn2+ atom. In the third O2- site, O2- is bonded to four Ba2+, one Ti4+, and one W6+ atom to form a mixture of distorted corner and face-sharing OBa4TiW octahedra. The corner-sharing octahedra tilt angles range from 8–60°.
DOI: 10.17188/1672305
title: Materials Data on Th2As3 by Materials Project

description: (ThAs)2As crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one arsenic molecule and two ThAs clusters. In each ThAs cluster, Th4+ is bonded in a single-bond geometry to one As+2.67- atom. The Th–As bond length is 2.48 Å. As+2.67- is bonded in a single-bond geometry to one Th4+ atom.
DOI: 10.17188/1672306
title: Materials Data on Cu2BiSO2 by Materials Project

description: Cu2BiSO2 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Cu2BiSO2 ribbon oriented in the (0, 0, 1) direction. Cu+1.50+ is bonded in a linear geometry to one S2- and one O2- atom. The Cu–S bond length is 2.04 Å. The Cu–O bond length is 1.74 Å. Bi3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Bi–O bond lengths are 2.16 Å. S2- is bonded in a linear geometry to two equivalent Cu+1.50+ atoms. O2- is bonded in a linear geometry to one Cu+1.50+ and one Bi3+ atom.
DOI: 10.17188/1672307
title: Materials Data on EuGePd2 by Materials Project

description: EuPd2Ge is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu is bonded in a 11-coordinate geometry to eight equivalent Pd and three equivalent Ge atoms. There are a spread of Eu–Pd bond distances ranging from 3.09–3.28 Å. There are a spread of Eu–Ge bond distances ranging from 3.12–3.18 Å. Pd is bonded in a 12-coordinate geometry to four equivalent Eu and three equivalent Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.60–2.70 Å. Ge is bonded in a 9-coordinate geometry to three equivalent Eu and six equivalent Pd atoms.
DOI: 10.17188/1672308
title: Materials Data on LiIO5 by Materials Project

description: LiO5I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with two equivalent IO6 octahedra, corners with four equivalent LiO6 octahedra, and edges with two equivalent IO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Li–O bond distances ranging from 2.10–2.39 Å. There are five inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent I atoms. There are one shorter (2.00 Å) and one longer (2.01 Å) O–I bond lengths. In the second O site, O is bonded in a water-like geometry to one Li and one I atom. The O–I bond length is 1.87 Å. In the third O site, O is bonded in a trigonal planar geometry to two equivalent Li and one I atom. The O–I bond length is 1.85 Å. In the fourth O site, O is bonded in a water-like geometry to one Li and one I atom. The O–I bond length is 1.87 Å. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Li and one I atom. The O–I bond length is 1.86 Å. I is bonded to six O atoms to form IO6 octahedra that share corners with two equivalent LiO6 octahedra, an edgeedge with one IO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°.
DOI: 10.17188/1672309
title: Materials Data on KMnSe2 by Materials Project

description: KMnSe2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All K–Se bond lengths are 3.45 Å. Mn3+ is bonded to four equivalent Se2- atoms to form corner-sharing MnSe4 tetrahedra. All Mn–Se bond lengths are 2.44 Å. Se2- is bonded in a distorted water-like geometry to four equivalent K1+ and two equivalent Mn3+ atoms.
DOI: 10.17188/1672310
title: Materials Data on LiFe8(O7F)2 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: 10.17188/1672311
title: Materials Data on MgSi by Materials Project

description: MgSi crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.99 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.86 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.00 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two equivalent Si atoms. There are one shorter (2.41 Å) and one longer (2.44 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.48 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two equivalent Si atoms.
DOI: 10.17188/1672312
title: Materials Data on Ce3Cu4(P2O)2 by Materials Project

description: Ce3Cu4(P2O)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four equivalent P3- and four equivalent O2- atoms. All Ce–P bond lengths are 3.12 Å. All Ce–O bond lengths are 2.33 Å. In the second Ce3+ site, Ce3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Ce–P bond lengths are 3.00 Å. Cu+1.75+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing CuP4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.41 Å) Cu–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Ce3+, four equivalent Cu+1.75+, and one P3- atom. The P–P bond length is 2.41 Å. In the second P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Cu+1.75+ atoms. O2- is bonded to four equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.
DOI: 10.17188/1672314
title: Materials Data on CrH20N2O6F5 by Materials Project

description: CrN2H20O6F5 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CrN2H20O6F5 sheets oriented in the (1, 0, 0) direction. Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.02 Å) and four longer (2.03 Å) Cr–O bond lengths. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is one shorter (1.04 Å) and three longer (1.05 Å) N–H bond length. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.50 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.53 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.64 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.54 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.56 Å. In the ninth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.54 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cr3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cr3+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two H1+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four H1+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two H1+ atoms.
DOI: 10.17188/1672316
title: Materials Data on CoMoN3 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: 10.17188/1672317
title: Materials Data on CdAsP by Materials Project

description: CdAsP crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. Cd2+ is bonded to two equivalent As1- and two equivalent P1- atoms to form distorted CdAs2P2 trigonal pyramids that share corners with four equivalent PCd2As2 tetrahedra and corners with four equivalent CdAs2P2 trigonal pyramids. Both Cd–As bond lengths are 2.77 Å. Both Cd–P bond lengths are 2.65 Å. As1- is bonded in a distorted see-saw-like geometry to two equivalent Cd2+ and two equivalent P1- atoms. Both As–P bond lengths are 2.35 Å. P1- is bonded to two equivalent Cd2+ and two equivalent As1- atoms to form distorted PCd2As2 tetrahedra that share corners with four equivalent PCd2As2 tetrahedra and corners with four equivalent CdAs2P2 trigonal pyramids.
DOI: 10.17188/1672318
title: Materials Data on LiLa2Co2Sb2(PbO6)2 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: 10.17188/1672319
title: Materials Data on Zn2SiO5 by Materials Project

description: Zn2SiO5 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and corners with four equivalent ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.01 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with six equivalent ZnO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one Si atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Zn and one O atom. The O–O bond length is 1.47 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fifth O site, O is bonded in a water-like geometry to two equivalent O atoms.
DOI: 10.17188/1672320
title: Materials Data on TaSiRu2 by Materials Project

description: TaRu2Si is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ta–Ru bond lengths are 2.66 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Ta and four equivalent Si atoms. All Ru–Si bond lengths are 2.66 Å. Si is bonded in a distorted body-centered cubic geometry to eight equivalent Ru atoms.
DOI: 10.17188/1672321
title: Materials Data on Rb2CuC2O7 by Materials Project

description: Rb2CuC2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.43 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.05 Å. Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.47 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.33 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Rb, two equivalent Cu, and one C atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Rb, one Cu, and one C atom. In the third O site, O is bonded in a distorted water-like geometry to one Rb, one Cu, and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to four Rb and one C atom. In the fifth O site, O is bonded in a 4-coordinate geometry to four Rb atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to three Rb and one C atom. In the seventh O site, O is bonded in a distorted L-shaped geometry to one Rb, one Cu, and one C atom.
DOI: 10.17188/1672322
title: Materials Data on PrGaSi by Materials Project

description: PrGaSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Pr is bonded to six equivalent Ga and six Si atoms to form a mixture of face and edge-sharing PrGa6Si6 cuboctahedra. There are two shorter (3.20 Å) and four longer (3.24 Å) Pr–Ga bond lengths. There are two shorter (3.20 Å) and four longer (3.24 Å) Pr–Si bond lengths. Ga is bonded in a 3-coordinate geometry to six equivalent Pr and three Si atoms. There are one shorter (2.40 Å) and two longer (2.44 Å) Ga–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Ga atoms. There are one shorter (2.40 Å) and two longer (2.44 Å) Si–Ga bond lengths. In the second Si site, Si is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Ga atoms. In the third Si site, Si is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Ga atoms. There are two shorter (3.20 Å) and four longer (3.24 Å) Si–Pr bond lengths.
DOI: 10.17188/1672323
title: Materials Data on KNb2Cl11 by Materials Project

description: KNbCl6NbCl5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NbCl5 cluster and one KNbCl6 sheet oriented in the (0, 0, 1) direction. In the NbCl5 cluster, Nb5+ is bonded to six Cl1- atoms to form edge-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.29–2.61 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the KNbCl6 sheet, K1+ is bonded in a 11-coordinate geometry to eleven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.40–3.75 Å. Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.30–2.53 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Nb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ and one Nb5+ atom.
DOI: 10.17188/1672325
title: Materials Data on HoB2Ir3 by Materials Project

description: HoIr3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to two equivalent Ho, twelve equivalent Ir, and six equivalent B atoms. Both Ho–Ho bond lengths are 3.15 Å. All Ho–Ir bond lengths are 3.15 Å. All Ho–B bond lengths are 3.16 Å. Ir is bonded in a distorted square co-planar geometry to four equivalent Ho and four equivalent B atoms. All Ir–B bond lengths are 2.23 Å. B is bonded in a 6-coordinate geometry to three equivalent Ho and six equivalent Ir atoms.
DOI: 10.17188/1672327
title: Materials Data on V4(OF3)3 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: 10.17188/1672329
title: Materials Data on CuPb2I3O2 by Materials Project

description: CuI3(PbO)2 crystallizes in the orthorhombic Fddd space group. The structure is zero-dimensional and consists of sixteen CuI3 clusters and sixteen PbO clusters. In each CuI3 cluster, there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four I1- atoms to form edge-sharing CuI4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.58 Å) Cu–I bond lengths. In the second Cu1+ site, Cu1+ is bonded to four I1- atoms to form edge-sharing CuI4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.62 Å) Cu–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Cu1+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Cu1+ atom. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two Cu1+ atoms. In each PbO cluster, there are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.29 Å) and one longer (2.30 Å) Pb–O bond lengths. In the second Pb3+ site, Pb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Pb3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Pb3+ atoms.
DOI: 10.17188/1672330
title: Materials Data on Ba(GdTe2)2 by Materials Project

description: Ba(GdTe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.58–3.77 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing GdTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Gd–Te bond distances ranging from 3.09–3.17 Å. In the second Gd3+ site, Gd3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing GdTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Gd–Te bond distances ranging from 3.09–3.16 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Gd3+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Gd3+ atoms. In the third Te2- site, Te2- is bonded to two equivalent Ba2+ and three equivalent Gd3+ atoms to form a mixture of distorted corner and edge-sharing TeBa2Gd3 square pyramids. In the fourth Te2- site, Te2- is bonded to two equivalent Ba2+ and three Gd3+ atoms to form a mixture of distorted corner and edge-sharing TeBa2Gd3 trigonal bipyramids.