cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1277763
title: Materials Data on Tb3(MnGe)4 by Materials Project

description: Tb3(MnGe)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to six equivalent Mn and six Ge atoms. There are two shorter (3.05 Å) and four longer (3.10 Å) Tb–Mn bond lengths. There are two shorter (2.98 Å) and four longer (3.03 Å) Tb–Ge bond lengths. In the second Tb site, Tb is bonded to six Ge atoms to form TbGe6 octahedra that share corners with four equivalent MnTb3Ge4 tetrahedra, edges with two equivalent TbGe6 octahedra, and edges with eight equivalent MnTb3Ge4 tetrahedra. There are four shorter (2.97 Å) and two longer (3.04 Å) Tb–Ge bond lengths. Mn is bonded to three equivalent Tb and four Ge atoms to form distorted MnTb3Ge4 tetrahedra that share a cornercorner with one TbGe6 octahedra, corners with five equivalent MnTb3Ge4 tetrahedra, edges with two equivalent TbGe6 octahedra, edges with six equivalent MnTb3Ge4 tetrahedra, and faces with four equivalent MnTb3Ge4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–Ge bond distances ranging from 2.54–2.61 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three Tb and six equivalent Mn atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Tb, two equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.78 Å.
DOI: 10.17188/1277764
title: Materials Data on BaNiF6 by Materials Project

description: BaNiF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent F1- atoms to form BaF12 cuboctahedra that share corners with six equivalent NiF6 octahedra, edges with six equivalent BaF12 cuboctahedra, and faces with two equivalent NiF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are six shorter (2.85 Å) and six longer (2.86 Å) Ba–F bond lengths. Ni4+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent BaF12 cuboctahedra and faces with two equivalent BaF12 cuboctahedra. All Ni–F bond lengths are 1.80 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ni4+ atom.
DOI: 10.17188/1277765
title: Materials Data on KCeCuTe4 by Materials Project

description: KCeCuTe4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Te+1.75- atoms. There are a spread of K–Te bond distances ranging from 3.51–3.74 Å. Ce4+ is bonded in a 9-coordinate geometry to nine Te+1.75- atoms. There are four shorter (3.28 Å) and five longer (3.31 Å) Ce–Te bond lengths. Cu2+ is bonded to four equivalent Te+1.75- atoms to form a mixture of corner and edge-sharing CuTe4 tetrahedra. There are two shorter (2.67 Å) and two longer (2.68 Å) Cu–Te bond lengths. There are three inequivalent Te+1.75- sites. In the first Te+1.75- site, Te+1.75- is bonded in a 8-coordinate geometry to two equivalent K1+, two equivalent Ce4+, and four equivalent Te+1.75- atoms. All Te–Te bond lengths are 3.15 Å. In the second Te+1.75- site, Te+1.75- is bonded in a 8-coordinate geometry to four equivalent K1+ and four equivalent Cu2+ atoms. In the third Te+1.75- site, Te+1.75- is bonded to five equivalent Ce4+ atoms to form a mixture of distorted corner and edge-sharing TeCe5 trigonal bipyramids.
DOI: 10.17188/1277766
title: Materials Data on Pu by Materials Project

description: Pu is alpha Pu structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are eight inequivalent Pu sites. In the first Pu site, Pu is bonded in a 4-coordinate geometry to four Pu atoms. There are a spread of Pu–Pu bond distances ranging from 2.47–2.54 Å. In the second Pu site, Pu is bonded in a 5-coordinate geometry to five Pu atoms. There are a spread of Pu–Pu bond distances ranging from 2.47–2.58 Å. In the third Pu site, Pu is bonded in a 4-coordinate geometry to four Pu atoms. There are two shorter (2.51 Å) and one longer (2.52 Å) Pu–Pu bond lengths. In the fourth Pu site, Pu is bonded to four Pu atoms to form corner-sharing PuPu4 trigonal pyramids. There are two shorter (2.51 Å) and one longer (2.57 Å) Pu–Pu bond lengths. In the fifth Pu site, Pu is bonded in a distorted trigonal planar geometry to three Pu atoms. In the sixth Pu site, Pu is bonded in a 4-coordinate geometry to four Pu atoms. In the seventh Pu site, Pu is bonded in a 4-coordinate geometry to four Pu atoms. The Pu–Pu bond length is 2.46 Å. In the eighth Pu site, Pu is bonded to four Pu atoms to form distorted corner-sharing PuPu4 trigonal pyramids.
DOI: 10.17188/1277767
title: Materials Data on NaO2 by Materials Project

description: NaO2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Na is bonded to six equivalent O atoms to form NaO6 octahedra that share corners with twelve equivalent NaO6 octahedra and corners with six equivalent ONa3O tetrahedra. The corner-sharing octahedral tilt angles are 73°. All Na–O bond lengths are 2.43 Å. O is bonded to three equivalent Na and one O atom to form ONa3O tetrahedra that share corners with three equivalent NaO6 octahedra and corners with fifteen equivalent ONa3O tetrahedra. The corner-sharing octahedral tilt angles are 68°. The O–O bond length is 1.35 Å.
DOI: 10.17188/1277768
title: Materials Data on VCuO3 (SG:1) 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: 10.17188/1277769
title: Materials Data on B2O by Materials Project

description: BBO crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one B sheet oriented in the (0, 0, 1) direction and two BO sheets oriented in the (0, 0, 1) direction. In the B sheet, B is bonded in a trigonal non-coplanar geometry to three equivalent B atoms. All B–B bond lengths are 1.57 Å. In each BO sheet, B is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All B–O bond lengths are 1.59 Å. O is bonded in a trigonal non-coplanar geometry to three equivalent B atoms.
DOI: 10.17188/1277770
title: Materials Data on CsSnI3 by Materials Project

description: CsSnI3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with eight equivalent SnI6 octahedra. All Cs–I bond lengths are 4.45 Å. Sn2+ is bonded to six equivalent I1- atoms to form SnI6 octahedra that share corners with six equivalent SnI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–I bond lengths are 3.14 Å. I1- is bonded to four equivalent Cs1+ and two equivalent Sn2+ atoms to form a mixture of distorted corner, edge, and face-sharing ICs4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1277771
title: Materials Data on Pb(SN)2 by Materials Project

description: Pb(NS)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four lead molecules and four NS clusters. In each NS cluster, there are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.55 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.68 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N1+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N1+ atom.
DOI: 10.17188/1277772
title: Materials Data on CsCSN by Materials Project

description: CsCNS crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two CsCNS ribbons oriented in the (0, 1, 0) direction. Cs1+ is bonded in a 2-coordinate geometry to two equivalent N3- atoms. There are one shorter (3.20 Å) and one longer (3.27 Å) Cs–N bond lengths. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. N3- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one C4+ atom. S2- is bonded in a 1-coordinate geometry to one C4+ atom.
DOI: 10.17188/1277773
title: Materials Data on Re2Pt(CO)12 by Materials Project

description: (Re)2Pt(CO)2(CO)10 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of ten formaldehyde molecules, two rhenium molecules, and one Pt(CO)2 cluster. In the Pt(CO)2 cluster, Pt2- is bonded in a distorted linear geometry to two equivalent C+1.33+ atoms. Both Pt–C bond lengths are 1.90 Å. C+1.33+ is bonded in a distorted linear geometry to one Pt2- and one O2- atom. The C–O bond length is 1.16 Å. O2- is bonded in a single-bond geometry to one C+1.33+ atom.
DOI: 10.17188/1277774
title: Materials Data on La3BWO9 (SG:173) 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: 10.17188/1277775
title: Materials Data on InAg(WO4)2 (SG:13) 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: 10.17188/1277776
title: Materials Data on Na2La2Ti3O10 by Materials Project

description: Na2La2Ti3O10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.98 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with eight equivalent LaO12 cuboctahedra, faces with five equivalent LaO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.56–2.91 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.32 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent La3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to five equivalent Na1+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ONa5Ti octahedra. The corner-sharing octahedral tilt angles are 4°. In the third O2- site, O2- is bonded in a linear geometry to four equivalent La3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent La3+ and two Ti4+ atoms.
DOI: 10.17188/1277777
title: Materials Data on ZrZn by Materials Project

description: ZnZr is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded to six equivalent Zn atoms to form a mixture of corner and edge-sharing ZrZn6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–Zn bond lengths are 2.75 Å. Zn is bonded to six equivalent Zr atoms to form a mixture of corner and edge-sharing ZnZr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1277778
title: Materials Data on GdCu by Materials Project

description: GdCu is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Gd–Cu bond lengths are 3.04 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1277779
title: Materials Data on He by Materials Project

description: He is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of four helium molecules. He is bonded in a 1-coordinate geometry to atoms.
DOI: 10.17188/1277780
title: Materials Data on GdBi by Materials Project

description: GdBi is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded to six equivalent Bi atoms to form a mixture of edge and corner-sharing GdBi6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–Bi bond lengths are 3.20 Å. Bi is bonded to six equivalent Gd atoms to form a mixture of edge and corner-sharing BiGd6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1277781
title: Materials Data on GdInCu2 by Materials Project

description: Cu2GdIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent Cu and six equivalent In atoms. All Gd–Cu bond lengths are 2.89 Å. All Gd–In bond lengths are 3.34 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent In atoms. All Cu–In bond lengths are 2.89 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Gd and eight equivalent Cu atoms.
DOI: 10.17188/1277782
title: Materials Data on Tl3PSe4 (SG:62) 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: 10.17188/1277783
title: Materials Data on Ba2LuRuO6 by Materials Project

description: Ba2LuRuO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent LuO6 octahedra, and faces with four equivalent RuO6 octahedra. All Ba–O bond lengths are 2.96 Å. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–O bond lengths are 2.19 Å. Ru5+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent LuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Lu3+, and one Ru5+ atom.
DOI: 10.17188/1277784
title: Materials Data on Gd by Materials Project

description: Gd is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded to twelve equivalent Gd atoms to form a mixture of corner, edge, and face-sharing GdGd12 cuboctahedra. All Gd–Gd bond lengths are 3.57 Å.
DOI: 10.17188/1277785
title: Materials Data on CuO2 by Materials Project

description: CuO2 crystallizes in the orthorhombic Fmmm space group. The structure is one-dimensional and consists of four CuO2 ribbons oriented in the (1, 0, 0) direction. Cu is bonded in a square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 1.81 Å. O is bonded in a water-like geometry to two equivalent Cu atoms.
DOI: 10.17188/1277787
title: Materials Data on LiNbZnO4 by Materials Project

description: LiZnNbO4 is Hausmannite-derived structured and crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Li–O bond distances ranging from 2.05–2.32 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.90–2.21 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There is two shorter (1.99 Å) and two longer (2.00 Å) Zn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Nb5+, and one Zn2+ atom to form distorted OLi2NbZn trigonal pyramids that share corners with twelve OLi2NbZn trigonal pyramids and edges with three OLiNb2Zn trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two equivalent Nb5+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OLiNb2Zn trigonal pyramids.
DOI: 10.17188/1277788
title: Materials Data on CsI by Materials Project

description: CsI is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent I1- atoms to form a mixture of edge and corner-sharing CsI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–I bond lengths are 3.93 Å. I1- is bonded to six equivalent Cs1+ atoms to form a mixture of edge and corner-sharing ICs6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1277789
title: Materials Data on Na3Ca(BO2)5 by Materials Project

description: CaNa3B5O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.57 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.77 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.99 Å. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share an edgeedge with one CaO6 octahedra and an edgeedge with one BO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.23–2.50 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share an edgeedge with one CaO6 octahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.43 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ca2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ca2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ca2+, and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ca2+, and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Ca2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms.
DOI: 10.17188/1277790
title: Materials Data on Cs3CrF7 (SG:127) 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: 10.17188/1277791
title: Materials Data on Cs3NiF7 (SG:127) 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: 10.17188/1277792
title: Materials Data on NiF3 by Materials Project

description: NiF3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six equivalent F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Ni–F bond lengths are 1.81 Å. In the second Ni3+ site, Ni3+ is bonded to six equivalent F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Ni–F bond lengths are 2.01 Å. F1- is bonded in a distorted bent 150 degrees geometry to two Ni3+ atoms.
DOI: 10.17188/1277793
title: Materials Data on Cs2TeO3 by Materials Project

description: Cs2TeO3 is Krennerite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six equivalent O2- atoms to form distorted face-sharing CsO6 octahedra. All Cs–O bond lengths are 3.19 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to six equivalent O2- atoms. There are three shorter (3.33 Å) and three longer (3.44 Å) Cs–O bond lengths. In the third Cs1+ site, Cs1+ is bonded to six equivalent O2- atoms to form face-sharing CsO6 octahedra. All Cs–O bond lengths are 2.99 Å. Te4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Te–O bond lengths are 1.88 Å. O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Te4+ atom.