cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1355424
title: Materials Data on La2Fe2Si2C by Materials Project

description: La2Fe2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. La3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of La–Si bond distances ranging from 3.08–3.29 Å. Both La–C bond lengths are 2.73 Å. Fe3+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one C4- atom. All Fe–Si bond lengths are 2.30 Å. The Fe–C bond length is 1.80 Å. Si4- is bonded in a 8-coordinate geometry to five equivalent La3+ and three equivalent Fe3+ atoms. C4- is bonded to four equivalent La3+ and two equivalent Fe3+ atoms to form distorted edge-sharing CLa4Fe2 octahedra.
DOI: 10.17188/1355425
title: Materials Data on TmCoSi2 by Materials Project

description: TmCoSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 4-coordinate geometry to four equivalent Co and ten Si atoms. All Tm–Co bond lengths are 3.04 Å. There are a spread of Tm–Si bond distances ranging from 3.00–3.12 Å. Co is bonded in a 9-coordinate geometry to four equivalent Tm and five Si atoms. There are one shorter (2.21 Å) and four longer (2.30 Å) Co–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Tm, one Co, and two equivalent Si atoms. Both Si–Si bond lengths are 2.41 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to four equivalent Tm and four equivalent Co atoms.
DOI: 10.17188/1355426
title: Materials Data on Ti3B4 by Materials Project

description: Ti3B4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ti–B bond distances ranging from 2.33–2.52 Å. In the second Ti4+ site, Ti4+ is bonded to twelve B3- atoms to form a mixture of edge and face-sharing TiB12 cuboctahedra. There are eight shorter (2.40 Å) and four longer (2.43 Å) Ti–B bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six Ti4+ and three B3- atoms. There is one shorter (1.77 Å) and two longer (1.78 Å) B–B bond length. In the second B3- site, B3- is bonded in a 9-coordinate geometry to seven Ti4+ and two equivalent B3- atoms.
DOI: 10.17188/1355427
title: Materials Data on Ti2CrTe4 by Materials Project

description: Ti2CrTe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti3+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with six equivalent CrTe6 octahedra, edges with six equivalent TiTe6 octahedra, and a faceface with one CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ti–Te bond distances ranging from 2.73–2.95 Å. Cr2+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with twelve equivalent TiTe6 octahedra, edges with two equivalent CrTe6 octahedra, and faces with two equivalent TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are two shorter (2.75 Å) and four longer (2.81 Å) Cr–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 Ti3+ and two equivalent Cr2+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three equivalent Ti3+ and one Cr2+ atom.
DOI: 10.17188/1355428
title: Materials Data on TmGa2Ni by Materials Project

description: TmNiGa2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 1-coordinate geometry to three equivalent Ni and ten equivalent Ga atoms. There are one shorter (2.82 Å) and two longer (2.98 Å) Tm–Ni bond lengths. There are a spread of Tm–Ga bond distances ranging from 2.96–3.23 Å. Ni is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Ga atoms. There are two shorter (2.49 Å) and four longer (2.53 Å) Ni–Ga bond lengths. Ga is bonded in a 12-coordinate geometry to five equivalent Tm, three equivalent Ni, and two equivalent Ga atoms. There are one shorter (2.62 Å) and one longer (2.91 Å) Ga–Ga bond lengths.
DOI: 10.17188/1355429
title: Materials Data on CeSbPd by Materials Project

description: CePdSb crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to six equivalent Pd and six equivalent Sb atoms. There are three shorter (3.03 Å) and three longer (3.64 Å) Ce–Pd bond lengths. There are three shorter (3.23 Å) and three longer (3.39 Å) Ce–Sb bond lengths. Pd is bonded in a 10-coordinate geometry to six equivalent Ce and four equivalent Sb atoms. There are three shorter (2.79 Å) and one longer (3.14 Å) Pd–Sb bond lengths. Sb is bonded in a 10-coordinate geometry to six equivalent Ce and four equivalent Pd atoms.
DOI: 10.17188/1355430
title: Materials Data on LiP3 by Materials Project

description: LiP3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded in a 11-coordinate geometry to eleven P+0.33- atoms. There are a spread of Li–P bond distances ranging from 2.44–2.87 Å. There are two inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded in a 4-coordinate geometry to four equivalent Li1+ and four P+0.33- atoms. There are one shorter (2.30 Å) and three longer (2.70 Å) P–P bond lengths. In the second P+0.33- site, P+0.33- is bonded in a trigonal planar geometry to three equivalent Li1+ and six equivalent P+0.33- atoms.
DOI: 10.17188/1355431
title: Materials Data on LuAl2Pd5 by Materials Project

description: LuPd5Al2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu is bonded to twelve Pd atoms to form a mixture of face and corner-sharing LuPd12 cuboctahedra. There are four shorter (2.91 Å) and eight longer (2.96 Å) Lu–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Lu atoms. In the second Pd site, Pd is bonded in a 6-coordinate geometry to two equivalent Lu and four equivalent Al atoms. There are two shorter (2.58 Å) and two longer (2.64 Å) Pd–Al bond lengths. Al is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1355432
title: Materials Data on LaB2Pd2C by Materials Project

description: LaPd2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La3+ is bonded in a square co-planar geometry to four equivalent C3- atoms. All La–C bond lengths are 2.80 Å. Pd3+ is bonded to four equivalent B3- atoms to form a mixture of edge and corner-sharing PdB4 tetrahedra. All Pd–B bond lengths are 2.28 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Pd3+ and one C3- atom. The B–C bond length is 1.48 Å. C3- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent B3- atoms.
DOI: 10.17188/1355433
title: Materials Data on YbBi2 by Materials Project

description: YbBi2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb is bonded in a 10-coordinate geometry to ten Bi atoms. There are a spread of Yb–Bi bond distances ranging from 3.35–3.67 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to six equivalent Yb and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.21 Å. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Yb and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.32 Å.
DOI: 10.17188/1355434
title: Materials Data on TbInPt2 by Materials Project

description: TbPt2In crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb3+ is bonded in a distorted hexagonal planar geometry to six equivalent Pt2- atoms. All Tb–Pt bond lengths are 2.87 Å. Pt2- is bonded in a 8-coordinate geometry to three equivalent Tb3+, one Pt2-, and four equivalent In1+ atoms. The Pt–Pt bond length is 2.67 Å. There are one shorter (2.86 Å) and three longer (3.07 Å) Pt–In bond lengths. In1+ is bonded in a 8-coordinate geometry to eight equivalent Pt2- atoms.
DOI: 10.17188/1355435
title: Materials Data on Ta2AlC by Materials Project

description: Ta2AlC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ta–Al bond lengths are 2.86 Å. All Ta–C bond lengths are 2.19 Å. Al is bonded in a 12-coordinate geometry to six equivalent Ta atoms. C is bonded to six equivalent Ta atoms to form edge-sharing CTa6 octahedra.
DOI: 10.17188/1355436
title: Materials Data on HfNi2Sb by Materials Project

description: HfNi2Sb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to six equivalent Ni and six equivalent Sb atoms. All Hf–Ni bond lengths are 2.65 Å. All Hf–Sb bond lengths are 3.18 Å. Ni is bonded in a 8-coordinate geometry to three equivalent Hf, one Ni, and four equivalent Sb atoms. The Ni–Ni bond length is 2.37 Å. There are one shorter (2.59 Å) and three longer (2.82 Å) Ni–Sb bond lengths. Sb is bonded in a 2-coordinate geometry to six equivalent Hf and eight equivalent Ni atoms.
DOI: 10.17188/1355437
title: Materials Data on CeFeSi2 by Materials Project

description: CeFeSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to four equivalent Fe and ten Si atoms. All Ce–Fe bond lengths are 3.04 Å. There are a spread of Ce–Si bond distances ranging from 3.07–3.23 Å. Fe is bonded in a 9-coordinate geometry to four equivalent Ce and five Si atoms. There are a spread of Fe–Si bond distances ranging from 2.27–2.37 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to six equivalent Ce, one Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.41 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to four equivalent Ce and four equivalent Fe atoms.
DOI: 10.17188/1355438
title: Materials Data on Er(Al2Mo)2 by Materials Project

description: Er(MoAl2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded in a 4-coordinate geometry to twelve Al atoms. There are four shorter (2.91 Å) and eight longer (3.25 Å) Er–Al bond lengths. Mo is bonded in a 10-coordinate geometry to two equivalent Mo and eight Al atoms. Both Mo–Mo bond lengths are 2.67 Å. All Mo–Al bond lengths are 2.78 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent Mo, and four Al atoms. There are two shorter (2.62 Å) and two longer (2.87 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent Mo, and four Al atoms. Both Al–Al bond lengths are 2.62 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent Mo, and four Al atoms. There are one shorter (2.62 Å) and two longer (2.87 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent Mo, and four Al atoms. The Al–Al bond length is 2.62 Å.
DOI: 10.17188/1355439
title: Materials Data on Tb(TiGa2)2 by Materials Project

description: Tb(TiGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.90 Å) and eight longer (3.32 Å) Tb–Ga bond lengths. Ti is bonded in a 10-coordinate geometry to two equivalent Ti and eight Ga atoms. Both Ti–Ti bond lengths are 2.72 Å. All Ti–Ga bond lengths are 2.80 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tb, four equivalent Ti, and four Ga atoms. There are two shorter (2.68 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tb, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.68 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tb, four equivalent Ti, and four Ga atoms. There are one shorter (2.68 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tb, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.68 Å. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tb, four equivalent Ti, and four Ga atoms. There are one shorter (2.68 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tb, four equivalent Ti, and four Ga atoms. There are one shorter (2.68 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the seventh Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tb, four equivalent Ti, and four Ga atoms.
DOI: 10.17188/1355440
title: Materials Data on Rb2CuF4 by Materials Project

description: Rb2CuF4 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 F1- atoms. There are a spread of Rb–F bond distances ranging from 2.87–3.00 Å. Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.98 Å) and four longer (2.12 Å) Cu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Rb1+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing FRb4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second F1- site, F1- is bonded to five equivalent Rb1+ and one Cu2+ atom to form distorted FRb5Cu octahedra that share corners with seventeen FRb4Cu2 octahedra, edges with eight equivalent FRb5Cu octahedra, and faces with four equivalent FRb4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°.
DOI: 10.17188/1355441
title: Materials Data on LaSi2Ag by Materials Project

description: LaAgSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to four equivalent Ag and ten Si atoms. There are two shorter (3.41 Å) and two longer (3.48 Å) La–Ag bond lengths. There are a spread of La–Si bond distances ranging from 3.18–3.28 Å. Ag is bonded in a 12-coordinate geometry to four equivalent La, four equivalent Ag, and four equivalent Si atoms. All Ag–Ag bond lengths are 3.06 Å. There are two shorter (2.62 Å) and two longer (2.63 Å) Ag–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three Si atoms. There are one shorter (2.35 Å) and two longer (2.43 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Ag, and one Si atom.
DOI: 10.17188/1355442
title: Materials Data on TmPt by Materials Project

description: Pt(Tm) crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm is bonded in a 7-coordinate geometry to seven equivalent Pt atoms. There are a spread of Tm–Pt bond distances ranging from 2.86–3.04 Å. Pt is bonded in a 7-coordinate geometry to seven equivalent Tm atoms.
DOI: 10.17188/1355443
title: Materials Data on Cs2YbH4 by Materials Project

description: Cs2YbH4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Cs–H bond distances ranging from 3.13–3.27 Å. Yb2+ is bonded to six H1- atoms to form corner-sharing YbH6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.31 Å) and two longer (2.33 Å) Yb–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Yb2+ atoms. In the second H1- site, H1- is bonded to five equivalent Cs1+ and one Yb2+ atom to form a mixture of distorted corner and edge-sharing HCs5Yb octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1355444
title: Materials Data on CsCuC2 by Materials Project

description: CsCuC2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight equivalent C1- atoms. All Cs–C bond lengths are 3.44 Å. Cu1+ is bonded in a linear geometry to two equivalent C1- atoms. Both Cu–C bond lengths are 1.84 Å. C1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Cu1+, and one C1- atom. The C–C bond length is 1.26 Å.
DOI: 10.17188/1355445
title: Materials Data on ScGa5Ni by Materials Project

description: ScNiGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sc is bonded to twelve Ga atoms to form ScGa12 cuboctahedra that share corners with four equivalent ScGa12 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with four equivalent GaSc4Ga8 cuboctahedra. There are eight shorter (2.90 Å) and four longer (2.95 Å) Sc–Ga bond lengths. Ni is bonded in a body-centered cubic geometry to eight Ga atoms. All Ni–Ga bond lengths are 2.48 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Ni, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.95 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Ni, and seven Ga atoms. There are two shorter (2.90 Å) and four longer (2.95 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Ni, and seven Ga atoms. There are one shorter (2.68 Å) and two longer (2.90 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Ni, and seven Ga atoms. Both Ga–Ga bond lengths are 2.90 Å. In the fifth Ga site, Ga is bonded to four equivalent Sc and eight Ga atoms to form GaSc4Ga8 cuboctahedra that share corners with four equivalent GaSc4Ga8 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with four equivalent GaSc4Ga8 cuboctahedra.
DOI: 10.17188/1355446
title: Materials Data on CoMoP2 by Materials Project

description: MoCoP2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mo4+ is bonded to six equivalent P3- atoms to form distorted MoP6 pentagonal pyramids that share corners with twelve equivalent CoP6 octahedra, edges with six equivalent MoP6 pentagonal pyramids, and faces with two equivalent CoP6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Mo–P bond lengths are 2.48 Å. Co2+ is bonded to six equivalent P3- atoms to form CoP6 octahedra that share corners with twelve equivalent MoP6 pentagonal pyramids, edges with six equivalent CoP6 octahedra, and faces with two equivalent MoP6 pentagonal pyramids. All Co–P bond lengths are 2.26 Å. P3- is bonded in a 6-coordinate geometry to three equivalent Mo4+ and three equivalent Co2+ atoms.
DOI: 10.17188/1355447
title: Materials Data on MgAlF5 by Materials Project

description: MgF2AlF3 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two AlF3 ribbons oriented in the (1, 0, 0) direction and two MgF2 ribbons oriented in the (1, 0, 0) direction. In each AlF3 ribbon, Al3+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.67 Å) and two longer (1.70 Å) Al–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In each MgF2 ribbon, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent F1- atoms. All Mg–F bond lengths are 2.08 Å. F1- is bonded in a water-like geometry to two equivalent Mg2+ atoms.
DOI: 10.17188/1355448
title: Materials Data on Lu2Fe2Si2C by Materials Project

description: Lu2Fe2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Lu3+ is bonded in a distorted water-like geometry to five equivalent Si4- and two equivalent C4- atoms. There are three shorter (2.96 Å) and two longer (2.98 Å) Lu–Si bond lengths. Both Lu–C bond lengths are 2.52 Å. Fe3+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.27 Å) and one longer (2.30 Å) Fe–Si bond lengths. The Fe–C bond length is 1.78 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Lu3+, three equivalent Fe3+, and one Si4- atom. The Si–Si bond length is 2.61 Å. C4- is bonded to four equivalent Lu3+ and two equivalent Fe3+ atoms to form distorted edge-sharing CLu4Fe2 octahedra.
DOI: 10.17188/1355449
title: Materials Data on Tb2CBr by Materials Project

description: Tb2CBr is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded to three equivalent C and three equivalent Br atoms to form a mixture of distorted corner, edge, and face-sharing TbC3Br3 octahedra. The corner-sharing octahedra tilt angles range from 0–40°. All Tb–C bond lengths are 2.49 Å. All Tb–Br bond lengths are 3.12 Å. C is bonded to six equivalent Tb atoms to form edge-sharing CTb6 octahedra. Br is bonded in a 6-coordinate geometry to six equivalent Tb atoms.
DOI: 10.17188/1355450
title: Materials Data on Mn(AlTe2)2 by Materials Project

description: Mn(AlTe2)2 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Te2- atoms to form MnTe4 tetrahedra that share corners with eight equivalent AlTe4 tetrahedra. All Mn–Te bond lengths are 2.73 Å. Al3+ is bonded to four equivalent Te2- atoms to form AlTe4 tetrahedra that share corners with four equivalent MnTe4 tetrahedra and corners with four equivalent AlTe4 tetrahedra. All Al–Te bond lengths are 2.67 Å. Te2- is bonded in a trigonal non-coplanar geometry to one Mn2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1355464
title: Materials Data on Ti2NiS4 by Materials Project

description: NiTi2S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent NiS6 octahedra, edges with six equivalent TiS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–S bond distances ranging from 2.42–2.48 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve equivalent TiS6 octahedra, edges with two equivalent NiS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are two shorter (2.35 Å) and four longer (2.40 Å) Ni–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ti3+ and one Ni2+ atom. In the second S2- site, S2- is bonded to three equivalent Ti3+ and two equivalent Ni2+ atoms to form a mixture of distorted edge and corner-sharing STi3Ni2 square pyramids.