cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1307770
title: Materials Data on Ba(AgSn)2 by Materials Project

description: Ba(AgSn)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight equivalent Ag and eight equivalent Sn atoms. All Ba–Ag bond lengths are 3.79 Å. All Ba–Sn bond lengths are 3.77 Å. Ag is bonded in a 12-coordinate geometry to four equivalent Ba and four equivalent Sn atoms. All Ag–Sn bond lengths are 2.84 Å. Sn is bonded in a 9-coordinate geometry to four equivalent Ba, four equivalent Ag, and one Sn atom. The Sn–Sn bond length is 2.92 Å.
DOI: 10.17188/1307771
title: Materials Data on Ca(GeAu)2 by Materials Project

description: Ca(AuGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight equivalent Au and eight equivalent Ge atoms. All Ca–Au bond lengths are 3.45 Å. All Ca–Ge bond lengths are 3.43 Å. Au is bonded in a 4-coordinate geometry to four equivalent Ca and four equivalent Ge atoms. All Au–Ge bond lengths are 2.64 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Ca, four equivalent Au, and one Ge atom. The Ge–Ge bond length is 2.48 Å.
DOI: 10.17188/1307772
title: Materials Data on AlAgS2 by Materials Project

description: AgAlS2 is Ilmenite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are one shorter (2.45 Å) and three longer (2.73 Å) Ag–S bond lengths. Al3+ is bonded to six S2- atoms to form edge-sharing AlS6 octahedra. There are three shorter (2.39 Å) and three longer (2.48 Å) Al–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ag1+ and three equivalent Al3+ atoms to form distorted SAl3Ag trigonal pyramids that share corners with six equivalent SAl3Ag3 octahedra, corners with six equivalent SAl3Ag trigonal pyramids, and edges with three equivalent SAl3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 3–49°. In the second S2- site, S2- is bonded to three equivalent Ag1+ and three equivalent Al3+ atoms to form SAl3Ag3 octahedra that share corners with six equivalent SAl3Ag trigonal pyramids, edges with six equivalent SAl3Ag3 octahedra, and edges with three equivalent SAl3Ag trigonal pyramids.
DOI: 10.17188/1307773
title: Materials Data on Cs2RbYF6 by Materials Project

description: Cs2RbYF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent RbF6 octahedra, and faces with four equivalent YF6 octahedra. All Cs–F bond lengths are 3.48 Å. Rb1+ is bonded to six equivalent F1- atoms to form RbF6 octahedra that share corners with six equivalent YF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–F bond lengths are 2.72 Å. Y3+ is bonded to six equivalent F1- atoms to form YF6 octahedra that share corners with six equivalent RbF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–F bond lengths are 2.20 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one Y3+ atom.
DOI: 10.17188/1307774
title: Materials Data on Sr2HoReO6 by Materials Project

description: Sr2HoReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent HoO6 octahedra, and faces with four equivalent ReO6 octahedra. All Sr–O bond lengths are 2.95 Å. Ho3+ is bonded to six equivalent O2- atoms to form HoO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–O bond lengths are 2.19 Å. Re5+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent HoO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ho3+, and one Re5+ atom.
DOI: 10.17188/1307775
title: Materials Data on Sr2YReO6 by Materials Project

description: Sr2YReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent YO6 octahedra, and faces with four equivalent ReO6 octahedra. All Sr–O bond lengths are 2.96 Å. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–O bond lengths are 2.21 Å. Re5+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent YO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Y3+, and one Re5+ atom.
DOI: 10.17188/1307776
title: Materials Data on Mg3As2 by Materials Project

description: Mg3As2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four equivalent As3- atoms to form MgAs4 tetrahedra that share corners with six equivalent MgAs6 octahedra, corners with six equivalent MgAs4 tetrahedra, edges with three equivalent MgAs6 octahedra, and edges with three equivalent MgAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–58°. There are three shorter (2.63 Å) and one longer (2.78 Å) Mg–As bond lengths. In the second Mg2+ site, Mg2+ is bonded to six equivalent As3- atoms to form MgAs6 octahedra that share corners with twelve equivalent MgAs4 tetrahedra, edges with six equivalent MgAs6 octahedra, and edges with six equivalent MgAs4 tetrahedra. All Mg–As bond lengths are 2.93 Å. As3- is bonded to seven Mg2+ atoms to form a mixture of distorted corner and edge-sharing AsMg7 pentagonal bipyramids.
DOI: 10.17188/1307777
title: Materials Data on Mn2AlB2 by Materials Project

description: Mn2AlB2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Mn is bonded in a 6-coordinate geometry to six equivalent B atoms. There are four shorter (2.14 Å) and two longer (2.17 Å) Mn–B bond lengths. Al is bonded in a distorted linear geometry to two equivalent B atoms. Both Al–B bond lengths are 2.28 Å. B is bonded in a 9-coordinate geometry to six equivalent Mn, one Al, and two equivalent B atoms. Both B–B bond lengths are 1.75 Å.
DOI: 10.17188/1307778
title: Materials Data on Rb2O2 by Materials Project

description: Rb2O2 is alpha boron-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Rb is bonded in a 6-coordinate geometry to six equivalent O atoms. There are four shorter (2.85 Å) and two longer (2.94 Å) Rb–O bond lengths. O is bonded in a 7-coordinate geometry to six equivalent Rb and one O atom. The O–O bond length is 1.53 Å.
DOI: 10.17188/1307800
title: Materials Data on Cs2O2 by Materials Project

description: Cs2O2 is alpha boron-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs is bonded in a 6-coordinate geometry to six equivalent O atoms. There are four shorter (2.98 Å) and two longer (3.20 Å) Cs–O bond lengths. O is bonded in a 7-coordinate geometry to six equivalent Cs and one O atom. The O–O bond length is 1.52 Å.
DOI: 10.17188/1307801
title: Materials Data on K3P by Materials Project

description: K3P is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted single-bond geometry to four equivalent P3- atoms. There are one shorter (3.33 Å) and three longer (3.74 Å) K–P bond lengths. In the second K1+ site, K1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All K–P bond lengths are 3.31 Å. P3- is bonded to eleven K1+ atoms to form a mixture of distorted edge and face-sharing PK11 trigonal bipyramids.
DOI: 10.17188/1307802
title: Materials Data on Rb3As by Materials Project

description: Rb3As is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to four equivalent As3- atoms. There are one shorter (3.58 Å) and three longer (4.03 Å) Rb–As bond lengths. In the second Rb1+ site, Rb1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Rb–As bond lengths are 3.57 Å. As3- is bonded to eleven Rb1+ atoms to form a mixture of distorted edge and face-sharing AsRb11 trigonal bipyramids.
DOI: 10.17188/1307803
title: Materials Data on BaCdO2 by Materials Project

description: BaCdO2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share corners with four equivalent BaO7 pentagonal bipyramids, corners with three equivalent CdO5 trigonal bipyramids, edges with four equivalent BaO7 pentagonal bipyramids, edges with seven equivalent CdO5 trigonal bipyramids, and faces with two equivalent BaO7 pentagonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.75–2.92 Å. Cd2+ is bonded to five O2- atoms to form CdO5 trigonal bipyramids that share corners with three equivalent BaO7 pentagonal bipyramids, corners with four equivalent CdO5 trigonal bipyramids, edges with seven equivalent BaO7 pentagonal bipyramids, and edges with two equivalent CdO5 trigonal bipyramids. There are a spread of Cd–O bond distances ranging from 2.27–2.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+ and three equivalent Cd2+ atoms to form OBa3Cd3 octahedra that share corners with nine equivalent OBa4Cd2 octahedra, edges with nine OBa3Cd3 octahedra, and a faceface with one OBa4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 10–58°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cd2+ atoms to form a mixture of corner, edge, and face-sharing OBa4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 10–58°.
DOI: 10.17188/1307804
title: Materials Data on Zn by Materials Project

description: Zn is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zn is bonded to twelve equivalent Zn atoms to form a mixture of edge, face, and corner-sharing ZnZn12 cuboctahedra. There are six shorter (2.63 Å) and six longer (3.01 Å) Zn–Zn bond lengths.
DOI: 10.17188/1307805
title: Materials Data on LuPt3 by Materials Project

description: LuPt3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Pt atoms to form a mixture of face and corner-sharing LuPt12 cuboctahedra. All Lu–Pt bond lengths are 2.88 Å. Pt is bonded in a distorted square co-planar geometry to four equivalent Lu atoms.
DOI: 10.17188/1307806
title: Materials Data on V5Sn(PO4)6 by Materials Project

description: V5Sn(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are five inequivalent V+3.20+ sites. In the first V+3.20+ site, V+3.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.19 Å) and three longer (2.25 Å) V–O bond lengths. In the second V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.95 Å) and three longer (2.06 Å) V–O bond lengths. In the third V+3.20+ site, V+3.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.23 Å) and three longer (2.24 Å) V–O bond lengths. In the fourth V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.97 Å) and three longer (2.08 Å) V–O bond lengths. In the fifth V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.98 Å) and three longer (2.06 Å) V–O bond lengths. Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.12 Å) Sn–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–48°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 28–50°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.20+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.20+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.20+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.20+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.20+, one Sn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.20+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.20+ and one P5+ atom.
DOI: 10.17188/1307807
title: Materials Data on V5Co(PO4)6 by Materials Project

description: V5Co(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are five inequivalent V+3.20+ sites. In the first V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one VO6 octahedra, and a faceface with one CoO6 octahedra. There are three shorter (2.09 Å) and three longer (2.15 Å) V–O bond lengths. In the second V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (2.02 Å) V–O bond length. In the third V+3.20+ site, V+3.20+ is bonded in a 6-coordinate geometry to six O2- atoms. All V–O bond lengths are 2.21 Å. In the fourth V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one VO6 octahedra. There are three shorter (1.98 Å) and three longer (2.11 Å) V–O bond lengths. In the fifth V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (2.03 Å) V–O bond length. Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one VO6 octahedra. There are three shorter (1.98 Å) and three longer (2.20 Å) Co–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 26–53°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 26–55°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.20+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.20+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.20+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.20+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.20+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.20+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.20+ and one P5+ atom.
DOI: 10.17188/1307808
title: Materials Data on Cs2ZrF6 by Materials Project

description: Cs2ZrF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with six equivalent CsF12 cuboctahedra, corners with three equivalent ZrF6 octahedra, faces with eight equivalent CsF12 cuboctahedra, and faces with three equivalent ZrF6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Cs–F bond distances ranging from 3.18–3.41 Å. Zr4+ is bonded to six equivalent F1- atoms to form ZrF6 octahedra that share corners with six equivalent CsF12 cuboctahedra and faces with six equivalent CsF12 cuboctahedra. All Zr–F bond lengths are 2.05 Å. F1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Zr4+ atom.
DOI: 10.17188/1307809
title: Materials Data on CdP4 by Materials Project

description: CdP4 is Hausmannite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cd2+ is bonded to six P+0.50- atoms to form CdP6 octahedra that share corners with four equivalent CdP6 octahedra and corners with fourteen PCdP3 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Cd–P bond distances ranging from 2.67–2.99 Å. There are two inequivalent P+0.50- sites. In the first P+0.50- site, P+0.50- is bonded to one Cd2+ and three P+0.50- atoms to form PCdP3 tetrahedra that share corners with five equivalent CdP6 octahedra and corners with nine PCdP3 tetrahedra. The corner-sharing octahedra tilt angles range from 57–78°. There are two shorter (2.20 Å) and one longer (2.28 Å) P–P bond lengths. In the second P+0.50- site, P+0.50- is bonded to two equivalent Cd2+ and two equivalent P+0.50- atoms to form PCd2P2 tetrahedra that share corners with two equivalent CdP6 octahedra and corners with fourteen PCdP3 tetrahedra. The corner-sharing octahedra tilt angles range from 68–71°.
DOI: 10.17188/1307810
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Silicon Disuphide-like structured and crystallizes in the orthorhombic Ibam space group. The structure is one-dimensional and consists of two SiO2 ribbons oriented in the (1, 0, 0) direction. Si4+ is bonded to four equivalent O2- atoms to form distorted edge-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.67 Å. O2- is bonded in an L-shaped geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1307811
title: Materials Data on Al2HgS4 by Materials Project

description: HgAl2S4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Hg2+ is bonded to four equivalent S2- atoms to form HgS4 tetrahedra that share corners with eight AlS4 tetrahedra. All Hg–S bond lengths are 2.59 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent S2- atoms to form AlS4 tetrahedra that share corners with four equivalent HgS4 tetrahedra and corners with four equivalent AlS4 tetrahedra. All Al–S bond lengths are 2.28 Å. In the second Al3+ site, Al3+ is bonded to four equivalent S2- atoms to form AlS4 tetrahedra that share corners with four equivalent HgS4 tetrahedra and corners with four equivalent AlS4 tetrahedra. All Al–S bond lengths are 2.28 Å. S2- is bonded in a trigonal non-coplanar geometry to one Hg2+ and two Al3+ atoms.
DOI: 10.17188/1307812
title: Materials Data on Al2ZnSe4 by Materials Project

description: ZnAl2Se4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with eight AlSe4 tetrahedra. All Zn–Se bond lengths are 2.50 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with four equivalent AlSe4 tetrahedra. All Al–Se bond lengths are 2.42 Å. In the second Al3+ site, Al3+ is bonded to four equivalent Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with four equivalent AlSe4 tetrahedra. All Al–Se bond lengths are 2.43 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Al3+ atoms.
DOI: 10.17188/1307813
title: Materials Data on Al2ZnTe4 by Materials Project

description: ZnAl2Te4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent Te2- atoms to form ZnTe4 tetrahedra that share corners with eight AlTe4 tetrahedra. All Zn–Te bond lengths are 2.70 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent Te2- atoms to form AlTe4 tetrahedra that share corners with four equivalent ZnTe4 tetrahedra and corners with four equivalent AlTe4 tetrahedra. All Al–Te bond lengths are 2.66 Å. In the second Al3+ site, Al3+ is bonded to four equivalent Te2- atoms to form AlTe4 tetrahedra that share corners with four equivalent ZnTe4 tetrahedra and corners with four equivalent AlTe4 tetrahedra. All Al–Te bond lengths are 2.66 Å. Te2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Al3+ atoms.
DOI: 10.17188/1307814
title: Materials Data on Al2CdTe4 by Materials Project

description: CdAl2Te4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent Te2- atoms to form CdTe4 tetrahedra that share corners with eight AlTe4 tetrahedra. All Cd–Te bond lengths are 2.87 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent Te2- atoms to form AlTe4 tetrahedra that share corners with four equivalent CdTe4 tetrahedra and corners with four equivalent AlTe4 tetrahedra. All Al–Te bond lengths are 2.66 Å. In the second Al3+ site, Al3+ is bonded to four equivalent Te2- atoms to form AlTe4 tetrahedra that share corners with four equivalent CdTe4 tetrahedra and corners with four equivalent AlTe4 tetrahedra. All Al–Te bond lengths are 2.66 Å. Te2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Al3+ atoms.