cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1743844
title: Materials Data on Na2FeH8(SO6)2 by Materials Project

description: Na2FeH8(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Na–O bond distances ranging from 2.40–2.63 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent NaO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Fe–O bond distances ranging from 2.12–2.21 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with four equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Fe2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Fe2+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S6+ atom.
DOI: 10.17188/1743847
title: Materials Data on LiVSiO4 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: 10.5519/qd.ldz9qoyy
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (6882 records)
DOI: 10.17188/1743848
title: Materials Data on Mn5NiO12 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: 10.17188/1743849
title: Materials Data on Rb3Zr by Materials Project

description: Rb3Zr is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to four equivalent Rb and four equivalent Zr atoms to form a mixture of distorted edge, face, and corner-sharing RbRb4Zr4 tetrahedra. All Rb–Rb bond lengths are 4.26 Å. All Rb–Zr bond lengths are 4.26 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Zr is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.
DOI: 10.17188/1743850
title: Materials Data on Ca3MnO4 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: 10.17188/1743851
title: Materials Data on Li4Mn5SnO12 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: 10.17188/1743852
title: Materials Data on MnGaRu by Materials Project

description: RuMnGa is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn is bonded in a 10-coordinate geometry to six equivalent Ru and four equivalent Ga atoms. All Mn–Ru bond lengths are 2.91 Å. All Mn–Ga bond lengths are 2.52 Å. Ru is bonded in a 4-coordinate geometry to six equivalent Mn and four equivalent Ga atoms. All Ru–Ga bond lengths are 2.52 Å. Ga is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Ru atoms.
DOI: 10.17188/1743853
title: Materials Data on Mo2Ir2C by Materials Project

description: Mo2Ir2C crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mo is bonded to nine equivalent Mo and three equivalent Ir atoms to form MoMo9Ir3 cuboctahedra that share corners with six equivalent MoMo9Ir3 cuboctahedra, corners with six equivalent CIr6 octahedra, edges with twelve equivalent MoMo9Ir3 cuboctahedra, faces with twelve equivalent MoMo9Ir3 cuboctahedra, and a faceface with one CIr6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are six shorter (2.85 Å) and three longer (2.95 Å) Mo–Mo bond lengths. All Mo–Ir bond lengths are 2.78 Å. Ir is bonded in a 3-coordinate geometry to three equivalent Mo and three equivalent C atoms. All Ir–C bond lengths are 2.14 Å. C is bonded to six equivalent Ir atoms to form CIr6 octahedra that share corners with twelve equivalent MoMo9Ir3 cuboctahedra, edges with six equivalent CIr6 octahedra, and faces with two equivalent MoMo9Ir3 cuboctahedra.
DOI: 10.17188/1743854
title: Materials Data on Tm5Ga3 by Materials Project

description: Tm5Ga3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Tm–Ga bond distances ranging from 2.96–3.14 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Tm–Ga bond distances ranging from 3.00–3.18 Å. In the third Tm site, Tm is bonded in a 4-coordinate geometry to four Ga atoms. There are a spread of Tm–Ga bond distances ranging from 3.00–3.22 Å. In the fourth Tm site, Tm is bonded in a 4-coordinate geometry to four Ga atoms. There are a spread of Tm–Ga bond distances ranging from 3.01–3.10 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to eight Tm and one Ga atom. The Ga–Ga bond length is 2.91 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to eight Tm atoms.
DOI: 10.17188/1743855
title: Materials Data on Zr3Sn by Materials Project

description: Zr3Sn is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded to eight equivalent Zr and four equivalent Sn atoms to form distorted ZrZr8Sn4 cuboctahedra that share corners with four equivalent SnZr12 cuboctahedra, corners with fourteen equivalent ZrZr8Sn4 cuboctahedra, edges with six equivalent SnZr12 cuboctahedra, edges with twelve equivalent ZrZr8Sn4 cuboctahedra, faces with four equivalent SnZr12 cuboctahedra, and faces with sixteen equivalent ZrZr8Sn4 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.14–3.19 Å. There are two shorter (3.16 Å) and two longer (3.18 Å) Zr–Sn bond lengths. Sn is bonded to twelve equivalent Zr atoms to form SnZr12 cuboctahedra that share corners with six equivalent SnZr12 cuboctahedra, corners with twelve equivalent ZrZr8Sn4 cuboctahedra, edges with eighteen equivalent ZrZr8Sn4 cuboctahedra, faces with eight equivalent SnZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Sn4 cuboctahedra.
DOI: 10.17188/1743857
title: Materials Data on EuBr3 by Materials Project

description: EuBr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Eu3+ is bonded to twelve equivalent Br1- atoms to form a mixture of face and corner-sharing EuBr12 cuboctahedra. There are six shorter (3.33 Å) and six longer (3.39 Å) Eu–Br bond lengths. Br1- is bonded in a distorted see-saw-like geometry to four equivalent Eu3+ atoms.
DOI: 10.17188/1743858
title: Materials Data on Cs4Sr(SnSe3)3 by Materials Project

description: Cs4Sr(SnSe3)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.71–4.05 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.90–4.20 Å. Sr2+ is bonded to six Se2- atoms to form SrSe6 octahedra that share corners with six equivalent SnSe4 tetrahedra. All Sr–Se bond lengths are 3.17 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent SrSe6 octahedra and corners with two equivalent SnSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–68°. There are a spread of Sn–Se bond distances ranging from 2.52–2.63 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to three Cs1+ and two equivalent Sn4+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Sr2+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Sr2+, and one Sn4+ atom.
DOI: 10.17188/1743859
title: Materials Data on P4WO13 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: 10.17188/1743860
title: Materials Data on NaGdF4 by Materials Project

description: NaGdF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.25–2.67 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.26–2.49 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.66 Å. There are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Gd–F bond distances ranging from 2.34–2.42 Å. In the second Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Gd–F bond distances ranging from 2.34–2.45 Å. In the third Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Gd–F bond distances ranging from 2.36–2.41 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to two Na1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Gd2 tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Gd3+ atoms. In the third F1- site, F1- is bonded to two Na1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Gd2 tetrahedra. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Gd3+ atoms. In the fifth F1- site, F1- is bonded to two Na1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Gd2 tetrahedra. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Gd3+ atoms. In the seventh F1- site, F1- is bonded to two Na1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Gd2 tetrahedra. In the eighth F1- site, F1- is bonded to one Na1+ and three Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNaGd3 tetrahedra. In the ninth F1- site, F1- is bonded to two Na1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Gd2 tetrahedra. In the tenth F1- site, F1- is bonded to one Na1+ and three Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNaGd3 tetrahedra. In the eleventh F1- site, F1- is bonded to one Na1+ and three Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNaGd3 tetrahedra. In the twelfth F1- site, F1- is bonded to two Na1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing FNa2Gd2 tetrahedra.
DOI: 10.17188/1743862
title: Materials Data on Li2V2(PO4)3 by Materials Project

description: Li2V2(PO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.01 Å. V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.93–2.05 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–37°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one V+3.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom.
DOI: 10.17188/1743864
title: Materials Data on LiMn2F5 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: 10.17188/1743865
title: Materials Data on H6N4O9 by Materials Project

description: NH(NH2O3)2HNO3 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two ammonia molecules, two nitric acid molecules, and two NH2O3 clusters. In each NH2O3 cluster, there are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.39–1.51 Å. In the second N3+ site, N3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.23 Å) and one longer (1.37 Å) N–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one N3+ and one H1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one N3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one N3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one N3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N3+ atom.
DOI: 10.17188/1743866
title: Materials Data on UB4Ru by Materials Project

description: URuB4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. U4+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of U–B bond distances ranging from 2.63–2.75 Å. Ru2+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Ru–B bond distances ranging from 2.26–2.40 Å. There are three inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent U4+, two equivalent Ru2+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.74–1.88 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent U4+, two equivalent Ru2+, and three B+1.50- atoms. The B–B bond length is 1.76 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent U4+, four equivalent Ru2+, and three B+1.50- atoms. The B–B bond length is 1.74 Å.
DOI: 10.17188/1743867
title: Materials Data on RbTm(WO4)2 by Materials Project

description: RbTm(WO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent WO4 tetrahedra, and faces with two equivalent TmO6 octahedra. There are six shorter (3.24 Å) and six longer (3.54 Å) Rb–O bond lengths. Tm3+ is bonded to six equivalent O2- atoms to form TmO6 octahedra that share corners with six equivalent WO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Tm–O bond lengths are 2.21 Å. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three equivalent TmO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.77 Å) and three longer (1.83 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Tm3+, and one W6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one W6+ atom.
DOI: 10.17188/1743868
title: Materials Data on Dy2CrFeO6 by Materials Project

description: Dy2CrFeO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.24–2.73 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of Cr–O bond distances ranging from 2.02–2.04 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are four shorter (2.03 Å) and two longer (2.04 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Dy3+, one Cr3+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Dy3+, one Cr3+, and one Fe3+ atom. In the third O2- site, O2- is bonded to two equivalent Dy3+, one Cr3+, and one Fe3+ atom to form distorted corner-sharing ODy2CrFe trigonal pyramids.
DOI: 10.17188/1743869
title: Materials Data on Li8MnO5F 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: 10.17188/1743870
title: Materials Data on Er2B6Os by Materials Project

description: Er2OsB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 12-coordinate geometry to fourteen B2- atoms. There are a spread of Er–B bond distances ranging from 2.71–2.80 Å. In the second Er3+ site, Er3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing ErB12 cuboctahedra. There are a spread of Er–B bond distances ranging from 2.59–2.61 Å. Os6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Os–B bond distances ranging from 2.33–2.40 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Os6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.78–1.82 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Os6+, and three B2- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) B–B bond length. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Os6+, and three B2- atoms. There is one shorter (1.73 Å) and one longer (1.85 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Os6+, and three B2- atoms. Both B–B bond lengths are 1.79 Å. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Os6+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Er3+ and three B2- atoms. The B–B bond length is 2.12 Å.
DOI: 10.17188/1743871
title: Materials Data on ScTe by Materials Project

description: ScTe is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc2+ is bonded to six Te2- atoms to form a mixture of edge, corner, and face-sharing ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are three shorter (2.88 Å) and three longer (3.00 Å) Sc–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six equivalent Sc2+ atoms to form a mixture of distorted edge and corner-sharing TeSc6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 3°. In the second Te2- site, Te2- is bonded to six equivalent Sc2+ atoms to form a mixture of edge and corner-sharing TeSc6 octahedra.