cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1355285
title: Materials Data on UNi2B2C by Materials Project

description: UNi2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U6+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All U–C bond lengths are 2.46 Å. Ni2+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CU4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Ni–B bond lengths are 2.08 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C4- atom. The B–C bond length is 1.51 Å. C4- is bonded to four equivalent U6+ and two equivalent B3- atoms to form distorted CU4B2 octahedra that share corners with four equivalent CU4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CU4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1355286
title: Materials Data on Eu2AlNO3 by Materials Project

description: Eu2AlNO3 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 9-coordinate geometry to four equivalent N3- and five O2- atoms. All Eu–N bond lengths are 2.66 Å. There are one shorter (2.39 Å) and four longer (2.61 Å) Eu–O bond lengths. In the second Eu3+ site, Eu3+ is bonded in a 9-coordinate geometry to one N3- and eight O2- atoms. The Eu–N bond length is 2.36 Å. There are four shorter (2.56 Å) and four longer (2.66 Å) Eu–O bond lengths. Al3+ is bonded to one N3- and five O2- atoms to form corner-sharing AlNO5 octahedra. The corner-sharing octahedral tilt angles are 1°. The Al–N bond length is 2.10 Å. There is four shorter (1.87 Å) and one longer (2.03 Å) Al–O bond length. N3- is bonded to five Eu3+ and one Al3+ atom to form distorted NEu5Al octahedra that share a cornercorner with one OEu5Al octahedra, corners with four equivalent NEu5Al octahedra, edges with four equivalent NEu5Al octahedra, and edges with four equivalent OEu5Al octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Eu3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to five Eu3+ and one Al3+ atom to form distorted OEu5Al octahedra that share a cornercorner with one NEu5Al octahedra, corners with four equivalent OEu5Al octahedra, edges with four equivalent NEu5Al octahedra, and edges with four equivalent OEu5Al octahedra. The corner-sharing octahedra tilt angles range from 0–11°.
DOI: 10.17188/1355287
title: Materials Data on V2FeSe4 by Materials Project

description: FeV2Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V+2.50+ is bonded to six Se2- atoms to form distorted VSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with six equivalent VSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of V–Se bond distances ranging from 2.44–2.72 Å. Fe3+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with twelve equivalent VSe6 octahedra, edges with two equivalent FeSe6 octahedra, and faces with two equivalent VSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are two shorter (2.46 Å) and four longer (2.55 Å) Fe–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent V+2.50+ and two equivalent Fe3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent V+2.50+ and one Fe3+ atom.
DOI: 10.17188/1355288
title: Materials Data on LaAu by Materials Project

description: AuLa is alpha-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La is bonded in a 7-coordinate geometry to seven equivalent Au atoms. There are a spread of La–Au bond distances ranging from 3.17–3.25 Å. Au is bonded in a 7-coordinate geometry to seven equivalent La atoms.
DOI: 10.17188/1355289
title: Materials Data on HoTe3 by Materials Project

description: HoTe3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two HoTe3 sheets oriented in the (0, 1, 0) direction. Ho3+ is bonded in a 7-coordinate geometry to seven Te1- atoms. There are a spread of Ho–Te bond distances ranging from 3.05–3.47 Å. There are three inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 4-coordinate geometry to six equivalent Ho3+ atoms. In the second Te1- site, Te1- is bonded in a distorted single-bond geometry to one Ho3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.12 Å. In the third Te1- site, Te1- is bonded in a 4-coordinate geometry to four equivalent Te1- atoms.
DOI: 10.17188/1355290
title: Materials Data on TmSi2Ni by Materials Project

description: TmNiSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to four equivalent Ni and ten Si atoms. All Tm–Ni bond lengths are 3.00 Å. There are a spread of Tm–Si bond distances ranging from 2.98–3.10 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Tm and five Si atoms. There are a spread of Ni–Si bond distances ranging from 2.25–2.32 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Tm, one Ni, and two equivalent Si atoms. Both Si–Si bond lengths are 2.36 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to four equivalent Tm, four equivalent Ni, and four equivalent Si atoms. All Si–Si bond lengths are 2.77 Å.
DOI: 10.17188/1355291
title: Materials Data on TbCo2B2C by Materials Project

description: TbCo2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb4+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Tb–C bond lengths are 2.51 Å. Co2+ is bonded to four equivalent B3- atoms to form CoB4 tetrahedra that share corners with four equivalent CTb4B2 octahedra, corners with four equivalent CoB4 tetrahedra, and edges with four equivalent CoB4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. All Co–B bond lengths are 2.07 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Co2+ and one C2- atom. The B–C bond length is 1.50 Å. C2- is bonded to four equivalent Tb4+ and two equivalent B3- atoms to form distorted CTb4B2 octahedra that share corners with four equivalent CTb4B2 octahedra, corners with eight equivalent CoB4 tetrahedra, and edges with four equivalent CTb4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1355292
title: Materials Data on Zn(NF2)2 by Materials Project

description: ZnN2F4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of four monofluoroamine molecules and two ZnF2 sheets oriented in the (0, 0, 1) direction. In each ZnF2 sheet, Zn2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Zn–F bond lengths are 1.97 Å. F1- is bonded in a linear geometry to two equivalent Zn2+ atoms.
DOI: 10.17188/1355293
title: Materials Data on Ho2Re2Si2C by Materials Project

description: Ho2Re2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ho3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Ho–Si bond distances ranging from 3.01–3.14 Å. Both Ho–C bond lengths are 2.62 Å. Re3+ is bonded in a single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.45 Å) and one longer (2.48 Å) Re–Si bond lengths. The Re–C bond length is 1.94 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Ho3+, three equivalent Re3+, and one Si4- atom. The Si–Si bond length is 2.53 Å. C4- is bonded to four equivalent Ho3+ and two equivalent Re3+ atoms to form edge-sharing CHo4Re2 octahedra.
DOI: 10.17188/1355294
title: Materials Data on RhF6 by Materials Project

description: RhF6 is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is zero-dimensional and consists of two 13693-07-7 molecules. Rh is bonded in an octahedral geometry to six equivalent F atoms. All Rh–F bond lengths are 1.87 Å. F is bonded in a single-bond geometry to one Rh atom.
DOI: 10.17188/1355295
title: Materials Data on ZrZnF6 by Materials Project

description: ZnZrF6 is alpha Rhenium trioxide-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr4+ is bonded to six equivalent F1- atoms to form ZrF6 octahedra that share corners with six equivalent ZnF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–F bond lengths are 2.04 Å. Zn2+ is bonded to six equivalent F1- atoms to form ZnF6 octahedra that share corners with six equivalent ZrF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–F bond lengths are 2.05 Å. F1- is bonded in a linear geometry to one Zr4+ and one Zn2+ atom.
DOI: 10.17188/1355296
title: Materials Data on TbO3 by Materials Project

description: TbO3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Tb is bonded in a 9-coordinate geometry to nine equivalent O atoms. There are three shorter (2.32 Å) and six longer (2.42 Å) Tb–O bond lengths. O is bonded in a distorted trigonal planar geometry to three equivalent Tb atoms.
DOI: 10.17188/1355297
title: Materials Data on Ba2RuO4 by Materials Project

description: Ba2RuO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.87 Å. Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.03 Å) and two longer (2.08 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ru4+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second O2- site, O2- is bonded to five equivalent Ba2+ and one Ru4+ atom to form distorted OBa5Ru octahedra that share corners with seventeen OBa4Ru2 octahedra, edges with eight equivalent OBa5Ru octahedra, and faces with four equivalent OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°.
DOI: 10.17188/1355298
title: Materials Data on ZnCu2SnS4 by Materials Project

description: Cu2ZnSnS4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. Sn4+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Sn–S bond lengths are 2.47 Å. S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form corner-sharing SZnCu2Sn tetrahedra.
DOI: 10.17188/1355305
title: Materials Data on TbGa5Co by Materials Project

description: TbCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded to twelve Ga atoms to form a mixture of face and corner-sharing TbGa12 cuboctahedra. There are four shorter (2.98 Å) and eight longer (2.99 Å) Tb–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Co–Ga bond lengths are 2.47 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.99 Å. In the second Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Tb and eight equivalent Ga atoms.
DOI: 10.17188/1355306
title: Materials Data on ZnPPt5 by Materials Project

description: PtZnPt4P crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one platinum molecule; one Pt4P sheet oriented in the (0, 0, 1) direction; and one zinc molecule. In the Pt4P sheet, Pt+0.20+ is bonded in a water-like geometry to two equivalent P3- atoms. Both Pt–P bond lengths are 2.45 Å. P3- is bonded in a body-centered cubic geometry to eight equivalent Pt+0.20+ atoms.
DOI: 10.17188/1355307
title: Materials Data on CaZrF6 by Materials Project

description: CaZrF6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent F1- atoms to form CaF6 octahedra that share corners with six equivalent ZrF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–F bond lengths are 2.27 Å. Zr4+ is bonded to six equivalent F1- atoms to form ZrF6 octahedra that share corners with six equivalent CaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–F bond lengths are 2.04 Å. F1- is bonded in a linear geometry to one Ca2+ and one Zr4+ atom.
DOI: 10.17188/1355308
title: Materials Data on PrSiAg by Materials Project

description: PrAgSi crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Pr3+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. There are four shorter (3.28 Å) and two longer (3.34 Å) Pr–Si bond lengths. Ag1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. There are two shorter (2.49 Å) and one longer (2.53 Å) Ag–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to six equivalent Pr3+ and three equivalent Ag1+ atoms.
DOI: 10.17188/1355309
title: Materials Data on V2FeTe4 by Materials Project

description: FeV2Te4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V+2.50+ is bonded to six Te2- atoms to form VTe6 octahedra that share corners with six equivalent FeTe6 octahedra, edges with six equivalent VTe6 octahedra, and a faceface with one FeTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of V–Te bond distances ranging from 2.65–2.92 Å. Fe3+ is bonded to six Te2- atoms to form FeTe6 octahedra that share corners with twelve equivalent VTe6 octahedra, edges with two equivalent FeTe6 octahedra, and faces with two equivalent VTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are two shorter (2.65 Å) and four longer (2.79 Å) Fe–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to three equivalent V+2.50+ and two equivalent Fe3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three equivalent V+2.50+ and one Fe3+ atom.
DOI: 10.17188/1355310
title: Materials Data on Tl3VSe4 by Materials Project

description: VTl3Se4 crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two VTl3Se4 frameworks. V5+ is bonded in a tetrahedral geometry to four equivalent Se2- atoms. All V–Se bond lengths are 2.30 Å. Tl1+ is bonded in a 12-coordinate geometry to four equivalent Se2- atoms. All Tl–Se bond lengths are 3.23 Å. Se2- is bonded in a distorted single-bond geometry to one V5+ and three equivalent Tl1+ atoms.
DOI: 10.17188/1355311
title: Materials Data on ErPt by Materials Project

description: PtEr crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 7-coordinate geometry to seven equivalent Pt atoms. There are a spread of Er–Pt bond distances ranging from 2.87–3.05 Å. Pt is bonded in a 7-coordinate geometry to seven equivalent Er atoms.
DOI: 10.17188/1355312
title: Materials Data on Rb2NpO4 by Materials Project

description: Rb2NpO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.10 Å. Np6+ is bonded to six O2- atoms to form corner-sharing NpO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.93 Å) and four longer (2.19 Å) Np–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Np6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent Rb1+ and one Np6+ atom.
DOI: 10.17188/1355313
title: Materials Data on LiNb2O by Materials Project

description: LiNb2O is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to six equivalent Li and six equivalent Nb atoms to form LiLi6Nb6 cuboctahedra that share corners with six equivalent LiLi6Nb6 cuboctahedra, corners with six equivalent ONb6 octahedra, edges with six equivalent LiLi6Nb6 cuboctahedra, edges with six equivalent ONb6 octahedra, and faces with six equivalent LiLi6Nb6 cuboctahedra. The corner-sharing octahedral tilt angles are 14°. All Li–Li bond lengths are 2.88 Å. All Li–Nb bond lengths are 3.09 Å. Nb is bonded in a 3-coordinate geometry to three equivalent Li and three equivalent O atoms. All Nb–O bond lengths are 2.29 Å. O is bonded to six equivalent Nb atoms to form distorted ONb6 octahedra that share corners with six equivalent LiLi6Nb6 cuboctahedra, edges with six equivalent LiLi6Nb6 cuboctahedra, and edges with six equivalent ONb6 octahedra.
DOI: 10.17188/1355314
title: Materials Data on ErPt5 by Materials Project

description: ErPt5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Er3+ is bonded in a distorted hexagonal planar geometry to eighteen Pt+0.60- atoms. There are six shorter (3.08 Å) and twelve longer (3.48 Å) Er–Pt bond lengths. There are two inequivalent Pt+0.60- sites. In the first Pt+0.60- site, Pt+0.60- is bonded to four equivalent Er3+ and eight Pt+0.60- atoms to form a mixture of face, edge, and corner-sharing PtEr4Pt8 cuboctahedra. There are four shorter (2.67 Å) and four longer (2.72 Å) Pt–Pt bond lengths. In the second Pt+0.60- site, Pt+0.60- is bonded in a 12-coordinate geometry to three equivalent Er3+ and nine Pt+0.60- atoms. All Pt–Pt bond lengths are 3.08 Å.
DOI: 10.17188/1355315
title: Materials Data on TlCu4Se3 by Materials Project

description: TlCu4Se3 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cu+1.25+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.53 Å) Cu–Se bond lengths. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.36 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to four equivalent Cu+1.25+ and four equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a body-centered cubic geometry to eight equivalent Cu+1.25+ atoms.
DOI: 10.17188/1355316
title: Materials Data on Al2FeS4 by Materials Project

description: FeAl2S4 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three FeAl2S4 sheets oriented in the (0, 0, 1) direction. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent AlS6 octahedra and corners with six equivalent FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are three shorter (2.24 Å) and one longer (2.38 Å) Fe–S bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent AlS4 tetrahedra, and edges with six equivalent AlS6 octahedra. There are three shorter (2.39 Å) and three longer (2.51 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent AlS6 octahedra and corners with six equivalent AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are one shorter (2.24 Å) and three longer (2.29 Å) Al–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Fe2+ and three equivalent Al3+ atoms to form distorted corner-sharing SAl3Fe tetrahedra. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Fe2+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms.
DOI: 10.17188/1355317
title: Materials Data on Pr2CrS4 by Materials Project

description: Pr2CrS4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr3+ is bonded to six S2- atoms to form distorted PrS6 octahedra that share corners with six equivalent CrS6 octahedra, edges with six equivalent PrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Pr–S bond distances ranging from 2.82–2.91 Å. Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with twelve equivalent PrS6 octahedra, edges with two equivalent CrS6 octahedra, and faces with two equivalent PrS6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are two shorter (2.43 Å) and four longer (2.70 Å) Cr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Pr3+ and two equivalent Cr2+ atoms to form a mixture of distorted corner and edge-sharing SPr3Cr2 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Pr3+ and one Cr2+ atom.
DOI: 10.17188/1355318
title: Materials Data on Cr2CoTe4 by Materials Project

description: Cr2CoTe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr3+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with six equivalent CoTe6 octahedra, edges with six equivalent CrTe6 octahedra, and a faceface with one CoTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–Te bond distances ranging from 2.69–2.80 Å. Co2+ is bonded to six Te2- atoms to form CoTe6 octahedra that share corners with twelve equivalent CrTe6 octahedra, edges with two equivalent CoTe6 octahedra, and faces with two equivalent CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are two shorter (2.65 Å) and four longer (2.70 Å) Co–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to three equivalent Cr3+ and two equivalent Co2+ atoms. In the second Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Co2+ atom.