cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1313294
title: Materials Data on Tl2PAuS4 by Materials Project

description: AuTl2PS4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Au1+ is bonded in a 2-coordinate geometry to two equivalent Tl1+ and two equivalent S2- atoms. Both Au–Tl bond lengths are 3.68 Å. Both Au–S bond lengths are 2.33 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.23–3.57 Å. In the second Tl1+ site, Tl1+ is bonded to two equivalent Au1+ and six S2- atoms to form distorted TlAu2S6 hexagonal bipyramids that share corners with four equivalent TlAu2S6 hexagonal bipyramids, corners with two equivalent PS4 tetrahedra, edges with two equivalent TlAu2S6 hexagonal bipyramids, and edges with two equivalent PS4 tetrahedra. There are a spread of Tl–S bond distances ranging from 3.08–3.72 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent TlAu2S6 hexagonal bipyramids and edges with two equivalent TlAu2S6 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.02–2.10 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Tl1+ and one P5+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Tl1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Au1+, three Tl1+, and one P5+ atom.
DOI: 10.17188/1313295
title: Materials Data on K2AsAuS4 by Materials Project

description: K2AuAsS4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.62 Å. In the second K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with two equivalent KS6 octahedra, corners with two equivalent AsS4 tetrahedra, edges with two equivalent KS6 octahedra, and edges with two equivalent AsS4 tetrahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of K–S bond distances ranging from 3.25–3.52 Å. Au1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Au–S bond lengths are 2.32 Å. As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share corners with two equivalent KS6 octahedra and edges with two equivalent KS6 octahedra. The corner-sharing octahedra tilt angles range from 14–66°. There are two shorter (2.16 Å) and two longer (2.24 Å) As–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five K1+ and one As5+ atom. In the second S2- site, S2- is bonded to four K1+ and one As5+ atom to form a mixture of distorted corner and edge-sharing SK4As trigonal bipyramids. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Au1+, and one As5+ atom.
DOI: 10.17188/1313296
title: Materials Data on SrAl2P2(O4F)2 by Materials Project

description: SrAl2P2(O4F)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.78 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with two equivalent AlO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Al–O bond distances ranging from 1.85–1.98 Å. Both Al–F bond lengths are 1.83 Å. In the second Al3+ site, Al3+ is bonded to four O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with two equivalent AlO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There is one shorter (1.88 Å) and three longer (1.91 Å) Al–O bond length. There is one shorter (1.84 Å) and one longer (1.85 Å) Al–F bond length. 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 AlO4F2 octahedra. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO4F2 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–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 P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Al3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Al3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Al3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Al3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Al3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Al3+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1313297
title: Materials Data on Mg(AlC)2 by Materials Project

description: Al2MgC2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent C4- atoms to form MgC6 octahedra that share corners with twelve equivalent AlC4 tetrahedra, edges with six equivalent MgC6 octahedra, and edges with six equivalent AlC4 tetrahedra. All Mg–C bond lengths are 2.51 Å. Al3+ is bonded to four equivalent C4- atoms to form AlC4 tetrahedra that share corners with six equivalent MgC6 octahedra, corners with six equivalent AlC4 tetrahedra, edges with three equivalent MgC6 octahedra, and edges with three equivalent AlC4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–51°. There are three shorter (2.01 Å) and one longer (2.21 Å) Al–C bond lengths. C4- is bonded in a 7-coordinate geometry to three equivalent Mg2+ and four equivalent Al3+ atoms.
DOI: 10.17188/1313298
title: Materials Data on Al2SiO5 by Materials Project

description: Al2SiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form distorted AlO6 octahedra that share corners with three equivalent SiO6 octahedra, corners with four equivalent AlO6 octahedra, an edgeedge with one AlO6 octahedra, edges with two equivalent SiO6 octahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Al–O bond distances ranging from 1.80–2.09 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with two equivalent SiO6 octahedra, corners with six equivalent AlO6 octahedra, and edges with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Si–O bond distances ranging from 1.76–1.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Al3+ and two equivalent Si4+ atoms to form distorted OAl2Si2 trigonal pyramids that share corners with four OAl2Si2 trigonal pyramids and edges with four equivalent OAl3Si trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Al3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing OAl3Si trigonal pyramids. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Al3+ and one Si4+ atom.
DOI: 10.17188/1313299
title: Materials Data on Al2SiO5 by Materials Project

description: Al2SiO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.83–2.19 Å. Si4+ is bonded to six O2- atoms to form corner-sharing SiO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Si–O bond distances ranging from 1.70–1.89 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Al3+ and one Si4+ atom to form distorted OAl3Si trigonal pyramids that share a cornercorner with one OAl2Si2 tetrahedra, corners with three equivalent OAl3Si trigonal pyramids, edges with two equivalent OAl2Si2 tetrahedra, and edges with two equivalent OAl3Si trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded to two equivalent Al3+ and two equivalent Si4+ atoms to form distorted OAl2Si2 tetrahedra that share corners with two equivalent OAl2Si2 tetrahedra, corners with two equivalent OAl3Si trigonal pyramids, and edges with four equivalent OAl3Si trigonal pyramids.
DOI: 10.17188/1313300
title: Materials Data on SrTiN2 by Materials Project

description: SrTiN2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sr2+ is bonded to five equivalent N3- atoms to form a mixture of corner and edge-sharing SrN5 square pyramids. There are one shorter (2.62 Å) and four longer (2.76 Å) Sr–N bond lengths. Ti4+ is bonded in a 5-coordinate geometry to five N3- atoms. There is one shorter (1.84 Å) and four longer (2.06 Å) Ti–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five equivalent Sr2+ and one Ti4+ atom to form distorted NSr5Ti octahedra that share corners with four equivalent NSr5Ti octahedra, corners with four equivalent NTi4 trigonal pyramids, and edges with eight equivalent NSr5Ti octahedra. The corner-sharing octahedral tilt angles are 5°. In the second N3- site, N3- is bonded to four equivalent Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with four equivalent NSr5Ti octahedra, corners with four equivalent NTi4 trigonal pyramids, and edges with four equivalent NTi4 trigonal pyramids. The corner-sharing octahedral tilt angles are 71°.
DOI: 10.17188/1313301
title: Materials Data on NdZnPO by Materials Project

description: NdOZnP crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd3+ is bonded in a 4-coordinate geometry to three equivalent P3- and four equivalent O2- atoms. All Nd–P bond lengths are 3.10 Å. There are one shorter (2.38 Å) and three longer (2.39 Å) Nd–O bond lengths. Zn2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing ZnP4 tetrahedra. There are three shorter (2.42 Å) and one longer (2.56 Å) Zn–P bond lengths. P3- is bonded in a 7-coordinate geometry to three equivalent Nd3+ and four equivalent Zn2+ atoms. O2- is bonded to four equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra.
DOI: 10.17188/1313303
title: Materials Data on AgCN by Materials Project

description: AgCN crystallizes in the trigonal R3m space group. The structure is one-dimensional and consists of three AgCN ribbons oriented in the (0, 0, 1) direction. Ag1+ is bonded in a linear geometry to one C2+ and one N3- atom. The Ag–C bond length is 2.02 Å. The Ag–N bond length is 2.06 Å. C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Ag1+ and one C2+ atom.
DOI: 10.17188/1313304
title: Materials Data on MoPt2 by Materials Project

description: Pt2Mo crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Mo4+ is bonded in a distorted q6 geometry to ten equivalent Pt2- atoms. There are eight shorter (2.79 Å) and two longer (2.82 Å) Mo–Pt bond lengths. Pt2- is bonded to five equivalent Mo4+ and seven equivalent Pt2- atoms to form a mixture of edge, corner, and face-sharing PtMo5Pt7 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.75–2.83 Å.
DOI: 10.17188/1313305
title: Materials Data on Th7Te12 by Materials Project

description: Th7Te12 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 8-coordinate geometry to eight Te atoms. There are a spread of Th–Te bond distances ranging from 3.17–3.37 Å. In the second Th site, Th is bonded in a 8-coordinate geometry to eight Te atoms. There are a spread of Th–Te bond distances ranging from 3.14–3.43 Å. In the third Th site, Th is bonded in a 9-coordinate geometry to nine Te atoms. There are three shorter (3.16 Å) and six longer (3.48 Å) Th–Te bond lengths. There are four inequivalent Te sites. In the first Te site, Te is bonded to four Th atoms to form TeTh4 tetrahedra that share corners with four equivalent TeTh4 tetrahedra, corners with nine TeTh5 trigonal bipyramids, and edges with eight TeTh5 trigonal bipyramids. In the second Te site, Te is bonded to five Th atoms to form distorted TeTh5 trigonal bipyramids that share corners with five equivalent TeTh4 tetrahedra, corners with ten TeTh5 trigonal bipyramids, edges with two equivalent TeTh4 tetrahedra, and edges with eight TeTh5 trigonal bipyramids. In the third Te site, Te is bonded to five Th atoms to form distorted TeTh5 trigonal bipyramids that share corners with two equivalent TeTh4 tetrahedra, corners with thirteen TeTh5 trigonal bipyramids, edges with two equivalent TeTh4 tetrahedra, and edges with eight TeTh5 trigonal bipyramids. In the fourth Te site, Te is bonded to five Th atoms to form distorted TeTh5 trigonal bipyramids that share corners with two equivalent TeTh4 tetrahedra, corners with eleven TeTh5 trigonal bipyramids, edges with four equivalent TeTh4 tetrahedra, and edges with eight TeTh5 trigonal bipyramids.
DOI: 10.17188/1313306
title: Materials Data on K(ThSe3)2 by Materials Project

description: K(ThSe3)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Se+1.50- atoms. All K–Se bond lengths are 3.47 Å. Th4+ is bonded in a 8-coordinate geometry to eight Se+1.50- atoms. There are a spread of Th–Se bond distances ranging from 2.99–3.02 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded to four equivalent Th4+ atoms to form a mixture of distorted edge and corner-sharing SeTh4 tetrahedra. In the second Se+1.50- site, Se+1.50- is bonded in a 4-coordinate geometry to two equivalent K1+, two equivalent Th4+, and two equivalent Se+1.50- atoms. There are one shorter (2.75 Å) and one longer (2.84 Å) Se–Se bond lengths.
DOI: 10.17188/1313307
title: Materials Data on Rb(ThSe3)2 by Materials Project

description: Rb(ThSe3)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Rb1+ is bonded to eight equivalent Se+1.50- atoms to form distorted face-sharing RbSe8 hexagonal bipyramids. All Rb–Se bond lengths are 3.59 Å. Th4+ is bonded in a 8-coordinate geometry to eight Se+1.50- atoms. There are a spread of Th–Se bond distances ranging from 2.99–3.02 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 4-coordinate geometry to two equivalent Rb1+, two equivalent Th4+, and two equivalent Se+1.50- atoms. There are one shorter (2.75 Å) and one longer (2.84 Å) Se–Se bond lengths. In the second Se+1.50- site, Se+1.50- is bonded to four equivalent Th4+ atoms to form a mixture of distorted edge and corner-sharing SeTh4 tetrahedra.
DOI: 10.17188/1313308
title: Materials Data on NaSnSb by Materials Project

description: NaSbSn is Molybdenite-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two NaSbSn sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 3-coordinate geometry to three equivalent Sb3- atoms. All Na–Sb bond lengths are 3.32 Å. Sn2+ is bonded in a distorted T-shaped geometry to three equivalent Sb3- atoms. All Sn–Sb bond lengths are 2.93 Å. Sb3- is bonded to three equivalent Na1+ and three equivalent Sn2+ atoms to form distorted edge-sharing SbNa3Sn3 octahedra.
DOI: 10.17188/1313309
title: Materials Data on Fe2S3 by Materials Project

description: Fe2S3 is Corundum structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent S2- atoms to form a mixture of corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are three shorter (2.22 Å) and three longer (2.31 Å) Fe–S bond lengths. S2- is bonded in a 4-coordinate geometry to four equivalent Fe3+ atoms.
DOI: 10.17188/1313310
title: Materials Data on NdMnSi2 by Materials Project

description: NdMnSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to four equivalent Mn and ten Si atoms. There are two shorter (3.29 Å) and two longer (3.32 Å) Nd–Mn bond lengths. There are a spread of Nd–Si bond distances ranging from 3.07–3.17 Å. Mn is bonded to four equivalent Nd and four equivalent Si atoms to form a mixture of distorted edge and face-sharing MnNd4Si4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.40 Å) Mn–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Nd, four equivalent Mn, and one Si atom. The Si–Si bond length is 2.49 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd and three Si atoms. Both Si–Si bond lengths are 2.37 Å.
DOI: 10.17188/1313311
title: Materials Data on DyGeRh by Materials Project

description: DyRhGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to six equivalent Rh and five equivalent Ge atoms. There are a spread of Dy–Rh bond distances ranging from 3.00–3.35 Å. There are a spread of Dy–Ge bond distances ranging from 3.03–3.05 Å. Rh is bonded in a 10-coordinate geometry to six equivalent Dy and four equivalent Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.56–2.63 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Dy and four equivalent Rh atoms.
DOI: 10.17188/1313312
title: Materials Data on Fe7Se3 by Materials Project

description: Fe7Se3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to three Se atoms. There are a spread of Fe–Se bond distances ranging from 2.34–2.65 Å. In the second Fe site, Fe is bonded in a 3-coordinate geometry to four Se atoms. There are a spread of Fe–Se bond distances ranging from 2.45–2.93 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Se atoms. Both Fe–Se bond lengths are 2.57 Å. In the fourth Fe site, Fe is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of Fe–Se bond distances ranging from 2.55–2.71 Å. In the fifth Fe site, Fe is bonded in a 3-coordinate geometry to three Se atoms. There are two shorter (2.47 Å) and one longer (2.49 Å) Fe–Se bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 9-coordinate geometry to nine Fe atoms. In the second Se site, Se is bonded in a 7-coordinate geometry to seven Fe atoms.
DOI: 10.17188/1313313
title: Materials Data on NbZn3 by Materials Project

description: NbZn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nb is bonded to twelve equivalent Zn atoms to form NbZn12 cuboctahedra that share corners with twelve equivalent NbZn12 cuboctahedra, edges with twenty-four equivalent ZnNb4Zn8 cuboctahedra, faces with six equivalent NbZn12 cuboctahedra, and faces with twelve equivalent ZnNb4Zn8 cuboctahedra. All Nb–Zn bond lengths are 2.79 Å. Zn is bonded to four equivalent Nb and eight equivalent Zn atoms to form ZnNb4Zn8 cuboctahedra that share corners with twelve equivalent ZnNb4Zn8 cuboctahedra, edges with eight equivalent NbZn12 cuboctahedra, edges with sixteen equivalent ZnNb4Zn8 cuboctahedra, faces with four equivalent NbZn12 cuboctahedra, and faces with fourteen equivalent ZnNb4Zn8 cuboctahedra. All Zn–Zn bond lengths are 2.79 Å.
DOI: 10.17188/1313314
title: Materials Data on Y4C7 by Materials Project

description: Y4C7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven C+1.71- atoms to form distorted YC7 octahedra that share corners with two equivalent YC7 octahedra, a cornercorner with one CY4C trigonal bipyramid, and edges with five equivalent YC7 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Y–C bond distances ranging from 2.50–3.01 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine C+1.71- atoms. There are a spread of Y–C bond distances ranging from 2.44–2.85 Å. There are four inequivalent C+1.71- sites. In the first C+1.71- site, C+1.71- is bonded to six Y3+ atoms to form CY6 octahedra that share corners with two equivalent CY4C trigonal bipyramids, edges with two equivalent CY6 octahedra, and edges with four equivalent CY4C trigonal bipyramids. In the second C+1.71- site, C+1.71- is bonded to four Y3+ and one C+1.71- atom to form distorted CY4C trigonal bipyramids that share a cornercorner with one YC7 octahedra, a cornercorner with one CY6 octahedra, corners with six equivalent CY4C trigonal bipyramids, and edges with two equivalent CY6 octahedra. The corner-sharing octahedra tilt angles range from 33–61°. The C–C bond length is 1.33 Å. In the third C+1.71- site, C+1.71- is bonded in a 6-coordinate geometry to four Y3+ and two C+1.71- atoms. The C–C bond length is 1.33 Å. In the fourth C+1.71- site, C+1.71- is bonded in a 5-coordinate geometry to five Y3+ and one C+1.71- atom.
DOI: 10.17188/1313315
title: Materials Data on Al6Cd4TeO12 by Materials Project

description: Cd4Al6TeO12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Cd2+ is bonded to one Te2- and three equivalent O2- atoms to form distorted CdTeO3 tetrahedra that share corners with three equivalent CdTeO3 tetrahedra and corners with six equivalent AlO4 tetrahedra. The Cd–Te bond length is 2.82 Å. All Cd–O bond lengths are 2.24 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent CdTeO3 tetrahedra and corners with four equivalent AlO4 tetrahedra. All Al–O bond lengths are 1.77 Å. Te2- is bonded in a tetrahedral geometry to four equivalent Cd2+ atoms. O2- is bonded in a trigonal planar geometry to one Cd2+ and two equivalent Al3+ atoms.