cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1730233
title: Materials Data on La2Ti3ZnO10 by Materials Project

description: La2Ti3ZnO10 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form distorted 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 2.52–2.92 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 1.80–2.33 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°. There is four shorter (1.92 Å) and two longer (1.96 Å) Ti–O bond length. Zn2+ is bonded to four equivalent O2- atoms to form distorted corner-sharing ZnO4 trigonal pyramids. All Zn–O bond lengths are 2.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four equivalent La3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent La3+ and two Ti4+ atoms.
DOI: 10.17188/1730235
title: Materials Data on Zr5In3Ag by Materials Project

description: Zr5AgIn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent Ag and five equivalent In atoms. Both Zr–Ag bond lengths are 2.99 Å. There are a spread of Zr–In bond distances ranging from 2.98–3.07 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent Zr and six equivalent In atoms. Both Zr–Zr bond lengths are 2.99 Å. All Zr–In bond lengths are 3.18 Å. Ag is bonded to six equivalent Zr atoms to form distorted face-sharing AgZr6 octahedra. In is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1730236
title: Materials Data on VCrSi4 by Materials Project

description: VCrSi4 is Titanium Disilicide-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of V–Si bond distances ranging from 2.49–2.63 Å. In the second V5+ site, V5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of V–Si bond distances ranging from 2.48–2.61 Å. In the third V5+ site, V5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of V–Si bond distances ranging from 2.49–2.62 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Cr–Si bond distances ranging from 2.47–2.62 Å. In the second Cr3+ site, Cr3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Cr–Si bond distances ranging from 2.47–2.62 Å. In the third Cr3+ site, Cr3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Cr–Si bond distances ranging from 2.46–2.61 Å. There are six inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 10-coordinate geometry to one V5+, four Cr3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.63 Å. In the second Si2- site, Si2- is bonded in a 10-coordinate geometry to two V5+, three equivalent Cr3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.63 Å. In the third Si2- site, Si2- is bonded in a 10-coordinate geometry to one V5+, four Cr3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.62 Å. In the fourth Si2- site, Si2- is bonded in a 10-coordinate geometry to four V5+, one Cr3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.64 Å. In the fifth Si2- site, Si2- is bonded in a 10-coordinate geometry to three equivalent V5+, two Cr3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.56–2.62 Å. In the sixth Si2- site, Si2- is bonded in a 10-coordinate geometry to four V5+, one Cr3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.54–2.65 Å.
DOI: 10.17188/1730237
title: Materials Data on Li3MnF6 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: 10.17188/1730238
title: Materials Data on GdMn2O4 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: 10.17188/1730239
title: Materials Data on La14Mn13O42 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: 10.17188/1730240
title: Materials Data on Ba2SnSe5 by Materials Project

description: Ba2SnSe5 crystallizes in the monoclinic P2_1/c 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 Se+1.60- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.69 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Ba–Se bond distances ranging from 3.33–3.73 Å. Sn4+ is bonded in a tetrahedral geometry to four Se+1.60- atoms. There are a spread of Sn–Se bond distances ranging from 2.55–2.64 Å. There are five inequivalent Se+1.60- sites. In the first Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the second Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the third Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the fourth Se+1.60- site, Se+1.60- is bonded in a 4-coordinate geometry to two Ba2+, one Sn4+, and one Se+1.60- atom. The Se–Se bond length is 2.43 Å. In the fifth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Ba2+ and one Se+1.60- atom.
DOI: 10.17188/1730241
title: Materials Data on VCo2P2NO12 by Materials Project

description: VCo2P2NO12 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent CoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of V–O bond distances ranging from 1.75–2.10 Å. Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three PO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Co–O bond distances ranging from 1.92–2.37 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 two equivalent VO6 octahedra and corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–59°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. N5+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.22 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two equivalent Co2+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Co2+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to one V5+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom.
DOI: 10.17188/1730242
title: Materials Data on LiFe2OF3 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: 10.17188/1730243
title: Materials Data on NaNd(CO3)2 by Materials Project

description: NaNd(CO3)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.56 Å. Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.50–2.66 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Nd3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Nd3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Nd3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one C4+ atom.
DOI: 10.17188/1730245
title: Materials Data on BC12ClF10 by Materials Project

description: (C)2BCl(CF)10 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four chloroborane molecules, forty fluoromethane molecules, and eight methane molecules.
DOI: 10.17188/1730246
title: Materials Data on CaLaMn2O6 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: 10.17188/1730247
title: Materials Data on HfGeRh by Materials Project

description: HfRhGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Rh and five Ge atoms. There are two shorter (2.94 Å) and four longer (3.13 Å) Hf–Rh bond lengths. There are four shorter (2.79 Å) and one longer (2.80 Å) Hf–Ge bond lengths. Rh is bonded in a 12-coordinate geometry to six equivalent Hf, two equivalent Rh, and four Ge atoms. Both Rh–Rh bond lengths are 2.86 Å. There are two shorter (2.54 Å) and two longer (2.56 Å) Rh–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Rh atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Rh atoms.
DOI: 10.17188/1730248
title: Materials Data on LiSc2Ga by Materials Project

description: LiSc2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiSc2Ga ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to two equivalent Sc atoms. Both Li–Sc bond lengths are 3.26 Å. Sc is bonded in a linear geometry to one Li and one Ga atom. The Sc–Ga bond length is 2.59 Å. Ga is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1730249
title: Materials Data on SrAl2H6C2O11 by Materials Project

description: SrAl2H4(CO5)2H2O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four water molecules and one SrAl2H4(CO5)2 framework. In the SrAl2H4(CO5)2 framework, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.91 Å. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.96 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second 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 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 linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Al3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Al3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Al3+, and one C4+ atom.
DOI: 10.17188/1730250
title: Materials Data on CaFe2(PO4)3 by Materials Project

description: CaFe2(PO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.70 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.16 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.25 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–50°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–55°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–59°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ca and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ca, one Fe, and one P atom. In the seventh O site, O is bonded in a 4-coordinate geometry to one Ca, two Fe, and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Ca, one Fe, and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Fe, and one P atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Ca, one Fe, and one P atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one P atom.
DOI: 10.17188/1730251
title: Materials Data on NaAgC2 by Materials Project

description: NaAgC2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to eight equivalent C1- atoms to form a mixture of edge and face-sharing NaC8 hexagonal bipyramids. All Na–C bond lengths are 2.75 Å. Ag1+ is bonded in a linear geometry to two equivalent C1- atoms. Both Ag–C bond lengths are 2.05 Å. C1- is bonded in a 6-coordinate geometry to four equivalent Na1+, one Ag1+, and one C1- atom. The C–C bond length is 1.25 Å.
DOI: 10.17188/1730252
title: Materials Data on Sc(VGe)5 by Materials Project

description: Sc(VGe)5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sc is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.66–2.86 Å. There are four inequivalent V sites. In the first V site, V is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of V–Ge bond distances ranging from 2.44–2.81 Å. In the second V site, V is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of V–Ge bond distances ranging from 2.48–2.79 Å. In the third V site, V is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of V–Ge bond distances ranging from 2.51–2.69 Å. In the fourth V site, V is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of V–Ge bond distances ranging from 2.57–2.88 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to one Sc and eight V atoms. In the second Ge site, Ge is bonded in a 7-coordinate geometry to one Sc, six V, and three Ge atoms. There are one shorter (2.58 Å) and two longer (2.92 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 7-coordinate geometry to seven V and two equivalent Ge atoms. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Sc, six V, and two equivalent Ge atoms. There are one shorter (2.50 Å) and one longer (2.58 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Sc and six V atoms.
DOI: 10.17188/1730253
title: Materials Data on Cs3Hf2CuTe10 by Materials Project

description: Cs3Hf2CuTe10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Te+1.20- atoms. There are a spread of Cs–Te bond distances ranging from 3.84–4.32 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Te+1.20- atoms. There are a spread of Cs–Te bond distances ranging from 3.93–4.41 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Te+1.20- atoms. There are a spread of Cs–Te bond distances ranging from 3.83–4.41 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to seven Te+1.20- atoms to form HfTe7 pentagonal bipyramids that share an edgeedge with one HfTe7 pentagonal bipyramid, a faceface with one HfTe7 pentagonal bipyramid, and faces with two equivalent CuTe4 trigonal pyramids. There are a spread of Hf–Te bond distances ranging from 2.89–3.06 Å. In the second Hf4+ site, Hf4+ is bonded to seven Te+1.20- atoms to form distorted face-sharing HfTe7 pentagonal bipyramids. There are a spread of Hf–Te bond distances ranging from 2.87–3.07 Å. Cu1+ is bonded to four Te+1.20- atoms to form distorted CuTe4 trigonal pyramids that share an edgeedge with one CuTe4 trigonal pyramid and faces with two equivalent HfTe7 pentagonal bipyramids. There are a spread of Cu–Te bond distances ranging from 2.58–2.71 Å. There are ten inequivalent Te+1.20- sites. In the first Te+1.20- site, Te+1.20- is bonded in a 7-coordinate geometry to three Cs1+, two equivalent Hf4+, and two equivalent Cu1+ atoms. In the second Te+1.20- site, Te+1.20- is bonded in a 6-coordinate geometry to four Cs1+, one Hf4+, and one Cu1+ atom. In the third Te+1.20- site, Te+1.20- is bonded in a 1-coordinate geometry to three Cs1+, one Hf4+, one Cu1+, and two Te+1.20- atoms. There are one shorter (3.00 Å) and one longer (3.38 Å) Te–Te bond lengths. In the fourth Te+1.20- site, Te+1.20- is bonded in a 2-coordinate geometry to two Cs1+ and two Hf4+ atoms. In the fifth Te+1.20- site, Te+1.20- is bonded in a 2-coordinate geometry to one Cs1+, two Hf4+, and one Te+1.20- atom. In the sixth Te+1.20- site, Te+1.20- is bonded in a 3-coordinate geometry to two Cs1+, two Hf4+, and two Te+1.20- atoms. The Te–Te bond length is 3.04 Å. In the seventh Te+1.20- site, Te+1.20- is bonded in a 1-coordinate geometry to three Cs1+ and one Hf4+ atom. In the eighth Te+1.20- site, Te+1.20- is bonded in a 1-coordinate geometry to three Cs1+, one Hf4+, and one Te+1.20- atom. In the ninth Te+1.20- site, Te+1.20- is bonded in a 1-coordinate geometry to two Cs1+ and one Hf4+ atom. In the tenth Te+1.20- site, Te+1.20- is bonded in a distorted single-bond geometry to four Cs1+ and one Hf4+ atom.