cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1355491
title: Materials Data on YbNi4Au by Materials Project

description: YbAuNi4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Yb is bonded in a 4-coordinate geometry to twelve equivalent Ni and four equivalent Au atoms. All Yb–Ni bond lengths are 2.86 Å. All Yb–Au bond lengths are 2.98 Å. Ni is bonded to three equivalent Yb, six equivalent Ni, and three equivalent Au atoms to form a mixture of edge, face, and corner-sharing NiYb3Ni6Au3 cuboctahedra. All Ni–Ni bond lengths are 2.44 Å. All Ni–Au bond lengths are 2.86 Å. Au is bonded in a 4-coordinate geometry to four equivalent Yb and twelve equivalent Ni atoms.
DOI: 10.17188/1355492
title: Materials Data on Be5Fe by Materials Project

description: FeBe5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to nine Be and three equivalent Fe atoms to form a mixture of corner, edge, and face-sharing BeBe9Fe3 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.05–2.42 Å. All Be–Fe bond lengths are 2.42 Å. In the second Be site, Be is bonded in a 4-coordinate geometry to twelve equivalent Be and four equivalent Fe atoms. All Be–Fe bond lengths are 2.53 Å. Fe is bonded in a 12-coordinate geometry to sixteen Be atoms.
DOI: 10.17188/1355493
title: Materials Data on Co(NiSe2)2 by Materials Project

description: CoNi2Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Co4+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with twelve equivalent NiSe6 octahedra, edges with two equivalent CoSe6 octahedra, and faces with two equivalent NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are two shorter (2.43 Å) and four longer (2.45 Å) Co–Se bond lengths. Ni2+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with six equivalent CoSe6 octahedra, edges with six equivalent NiSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ni–Se bond distances ranging from 2.39–2.55 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Co4+ and three equivalent Ni2+ atoms. In the second Se2- site, Se2- is bonded to one Co4+ and three equivalent Ni2+ atoms to form a mixture of distorted corner and edge-sharing SeCoNi3 trigonal pyramids.
DOI: 10.17188/1355494
title: Materials Data on Tb2Cr2C3 by Materials Project

description: Tb2Cr2C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb3+ is bonded in a 5-coordinate geometry to five C4- atoms. There are three shorter (2.49 Å) and two longer (2.69 Å) Tb–C bond lengths. Cr3+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing CrC4 trigonal pyramids. There are a spread of Cr–C bond distances ranging from 1.89–2.00 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 6-coordinate geometry to three equivalent Tb3+ and three equivalent Cr3+ atoms. In the second C4- site, C4- is bonded to four equivalent Tb3+ and two equivalent Cr3+ atoms to form edge-sharing CTb4Cr2 octahedra.
DOI: 10.17188/1355495
title: Materials Data on SiSnPt5 by Materials Project

description: Pt5SnSi crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pt+1.20- sites. In the first Pt+1.20- site, Pt+1.20- is bonded in a 2-coordinate geometry to two equivalent Pt+1.20-, two equivalent Sn2+, and two equivalent Si4+ atoms. Both Pt–Pt bond lengths are 2.91 Å. Both Pt–Sn bond lengths are 2.91 Å. Both Pt–Si bond lengths are 2.48 Å. In the second Pt+1.20- site, Pt+1.20- is bonded to eight equivalent Pt+1.20- and four equivalent Sn2+ atoms to form distorted PtSn4Pt8 cuboctahedra that share corners with four equivalent PtSn4Pt8 cuboctahedra, faces with four equivalent PtSn4Pt8 cuboctahedra, and faces with four equivalent SnPt12 cuboctahedra. All Pt–Sn bond lengths are 2.84 Å. Sn2+ is bonded to twelve Pt+1.20- atoms to form SnPt12 cuboctahedra that share corners with four equivalent SnPt12 cuboctahedra, faces with four equivalent PtSn4Pt8 cuboctahedra, and faces with four equivalent SnPt12 cuboctahedra. Si4+ is bonded in a body-centered cubic geometry to eight equivalent Pt+1.20- atoms.
DOI: 10.17188/1355496
title: Materials Data on Ce2Re2Si2C by Materials Project

description: Ce2Re2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Ce–Si bond distances ranging from 3.09–3.18 Å. Both Ce–C bond lengths are 2.68 Å. Re3+ is bonded in a single-bond geometry to three equivalent Si4- and one C4- atom. There are one shorter (2.47 Å) and two longer (2.48 Å) Re–Si bond lengths. The Re–C bond length is 1.96 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Ce3+, three equivalent Re3+, and one Si4- atom. The Si–Si bond length is 2.59 Å. C4- is bonded to four equivalent Ce3+ and two equivalent Re3+ atoms to form edge-sharing CCe4Re2 octahedra.
DOI: 10.17188/1355497
title: Materials Data on Th2Fe2Si2C by Materials Project

description: Th2Fe2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Th4+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Th–Si bond distances ranging from 3.03–3.13 Å. Both Th–C bond lengths are 2.65 Å. Fe2+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one C4- atom. All Fe–Si bond lengths are 2.33 Å. The Fe–C bond length is 1.81 Å. Si4- is bonded in a 8-coordinate geometry to five equivalent Th4+ and three equivalent Fe2+ atoms. C4- is bonded to four equivalent Th4+ and two equivalent Fe2+ atoms to form distorted edge-sharing CTh4Fe2 octahedra.
DOI: 10.17188/1355498
title: Materials Data on Y2Fe2Si2C by Materials Project

description: Y2Fe2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Y–Si bond distances ranging from 3.00–3.05 Å. Both Y–C bond lengths are 2.58 Å. Fe3+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.29 Å) and one longer (2.32 Å) Fe–Si bond lengths. The Fe–C bond length is 1.79 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Y3+, three equivalent Fe3+, and one Si4- atom. The Si–Si bond length is 2.74 Å. C4- is bonded to four equivalent Y3+ and two equivalent Fe3+ atoms to form distorted edge-sharing CY4Fe2 octahedra.
DOI: 10.17188/1355499
title: Materials Data on AgPPt5 by Materials Project

description: Pt5AgP crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pt+1.20- sites. In the first Pt+1.20- site, Pt+1.20- is bonded to eight equivalent Pt+1.20- and four equivalent Ag1+ atoms to form distorted PtAg4Pt8 cuboctahedra that share corners with four equivalent PtAg4Pt8 cuboctahedra, faces with four equivalent PtAg4Pt8 cuboctahedra, and faces with four equivalent AgPt12 cuboctahedra. All Pt–Pt bond lengths are 2.90 Å. All Pt–Ag bond lengths are 2.80 Å. In the second Pt+1.20- site, Pt+1.20- is bonded in a 4-coordinate geometry to seven Pt+1.20-, two equivalent Ag1+, and two equivalent P5+ atoms. There are four shorter (2.80 Å) and one longer (2.89 Å) Pt–Pt bond lengths. Both Pt–Ag bond lengths are 2.90 Å. Both Pt–P bond lengths are 2.45 Å. Ag1+ is bonded to twelve Pt+1.20- atoms to form AgPt12 cuboctahedra that share corners with four equivalent AgPt12 cuboctahedra, faces with four equivalent PtAg4Pt8 cuboctahedra, and faces with four equivalent AgPt12 cuboctahedra. P5+ is bonded in a body-centered cubic geometry to eight equivalent Pt+1.20- atoms.
DOI: 10.17188/1355500
title: Materials Data on Ho2Fe2Si2C by Materials Project

description: Ho2Fe2Si2C 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 2.98–3.02 Å. Both Ho–C bond lengths are 2.55 Å. Fe3+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.28 Å) and one longer (2.31 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 Ho3+, three equivalent Fe3+, and one Si4- atom. The Si–Si bond length is 2.70 Å. C4- is bonded to four equivalent Ho3+ and two equivalent Fe3+ atoms to form distorted edge-sharing CHo4Fe2 octahedra.
DOI: 10.17188/1355501
title: Materials Data on TbInPt4 by Materials Project

description: TbPt4In is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tb3+ is bonded in a 12-coordinate geometry to twelve equivalent Pt1- atoms. All Tb–Pt bond lengths are 3.18 Å. Pt1- is bonded to three equivalent Tb3+, six equivalent Pt1-, and three equivalent In1+ atoms to form a mixture of corner, edge, and face-sharing PtTb3In3Pt6 cuboctahedra. There are three shorter (2.70 Å) and three longer (2.72 Å) Pt–Pt bond lengths. All Pt–In bond lengths are 3.17 Å. In1+ is bonded in a 12-coordinate geometry to twelve equivalent Pt1- atoms.
DOI: 10.17188/1355502
title: Materials Data on Ti2B by Materials Project

description: Ti2B is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ti is bonded in a 4-coordinate geometry to four equivalent B atoms. All Ti–B bond lengths are 2.42 Å. B is bonded in a 10-coordinate geometry to eight equivalent Ti atoms.
DOI: 10.17188/1355503
title: Materials Data on Cr3Co by Materials Project

description: Cr3Co is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Cr sites. In the first Cr site, Cr is bonded to eight Cr and four equivalent Co atoms to form CrCr8Co4 cuboctahedra that share corners with four equivalent CoCr12 cuboctahedra, corners with fourteen CrCr8Co4 cuboctahedra, edges with six equivalent CoCr12 cuboctahedra, edges with twelve CrCr8Co4 cuboctahedra, faces with four equivalent CoCr12 cuboctahedra, and faces with sixteen CrCr8Co4 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.50–2.57 Å. There are two shorter (2.52 Å) and two longer (2.54 Å) Cr–Co bond lengths. In the second Cr site, Cr is bonded to eight Cr and four equivalent Co atoms to form CrCr8Co4 cuboctahedra that share corners with four equivalent CoCr12 cuboctahedra, corners with fourteen CrCr8Co4 cuboctahedra, edges with six equivalent CoCr12 cuboctahedra, edges with twelve CrCr8Co4 cuboctahedra, faces with four equivalent CoCr12 cuboctahedra, and faces with sixteen CrCr8Co4 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.50–2.57 Å. There are two shorter (2.52 Å) and two longer (2.54 Å) Cr–Co bond lengths. In the third Cr site, Cr is bonded to eight Cr and four equivalent Co atoms to form CrCr8Co4 cuboctahedra that share corners with four equivalent CoCr12 cuboctahedra, corners with fourteen CrCr8Co4 cuboctahedra, edges with six equivalent CoCr12 cuboctahedra, edges with twelve CrCr8Co4 cuboctahedra, faces with four equivalent CoCr12 cuboctahedra, and faces with sixteen CrCr8Co4 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.54 Å) Cr–Co bond lengths. Co is bonded to twelve Cr atoms to form CoCr12 cuboctahedra that share corners with six equivalent CoCr12 cuboctahedra, corners with twelve CrCr8Co4 cuboctahedra, edges with eighteen CrCr8Co4 cuboctahedra, faces with eight equivalent CoCr12 cuboctahedra, and faces with twelve CrCr8Co4 cuboctahedra.
DOI: 10.17188/1355504
title: Materials Data on PrSi2Ag by Materials Project

description: PrAgSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to four equivalent Ag and ten Si atoms. There are two shorter (3.41 Å) and two longer (3.47 Å) Pr–Ag bond lengths. There are a spread of Pr–Si bond distances ranging from 3.13–3.25 Å. Ag is bonded to four equivalent Pr, four equivalent Ag, and four equivalent Si atoms to form a mixture of distorted corner and face-sharing AgPr4Si4Ag4 cuboctahedra. All Ag–Ag bond lengths are 3.02 Å. There are two shorter (2.60 Å) and two longer (2.62 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 Pr and three Si atoms. There are one shorter (2.33 Å) and two longer (2.42 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Pr, four equivalent Ag, and one Si atom.
DOI: 10.17188/1355505
title: Materials Data on HoO3 by Materials Project

description: HoO3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ho is bonded in a 9-coordinate geometry to nine equivalent O atoms. There are three shorter (2.30 Å) and six longer (2.40 Å) Ho–O bond lengths. O is bonded in a distorted trigonal planar geometry to three equivalent Ho atoms.
DOI: 10.17188/1355506
title: Materials Data on Dy2Mo2C3 by Materials Project

description: Dy2Mo2C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Dy3+ is bonded to five C4- atoms to form a mixture of corner and edge-sharing DyC5 square pyramids. There are a spread of Dy–C bond distances ranging from 2.44–2.55 Å. Mo3+ is bonded in a distorted see-saw-like geometry to four C4- atoms. There are a spread of Mo–C bond distances ranging from 2.07–2.17 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Dy3+ and three equivalent Mo3+ atoms to form CDy3Mo3 octahedra that share corners with three equivalent CDy4Mo2 octahedra and edges with nine CDy3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 11–28°. In the second C4- site, C4- is bonded to four equivalent Dy3+ and two equivalent Mo3+ atoms to form a mixture of corner and edge-sharing CDy4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 11–28°.
DOI: 10.17188/1355507
title: Materials Data on MnCu2SnTe4 by Materials Project

description: MnCu2SnTe4 is Stannite structured and 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 four equivalent SnTe4 tetrahedra and corners with eight equivalent CuTe4 tetrahedra. All Mn–Te bond lengths are 2.71 Å. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent MnTe4 tetrahedra, corners with four equivalent CuTe4 tetrahedra, and corners with four equivalent SnTe4 tetrahedra. All Cu–Te bond lengths are 2.60 Å. Sn4+ is bonded to four equivalent Te2- atoms to form SnTe4 tetrahedra that share corners with four equivalent MnTe4 tetrahedra and corners with eight equivalent CuTe4 tetrahedra. All Sn–Te bond lengths are 2.85 Å. Te2- is bonded to one Mn2+, two equivalent Cu1+, and one Sn4+ atom to form corner-sharing TeMnCu2Sn tetrahedra.
DOI: 10.17188/1355508
title: Materials Data on GaPt by Materials Project

description: PtGa is alpha-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pt2- is bonded in a 7-coordinate geometry to seven equivalent Ga2+ atoms. There are a spread of Pt–Ga bond distances ranging from 2.57–2.77 Å. Ga2+ is bonded in a 7-coordinate geometry to seven equivalent Pt2- atoms.
DOI: 10.17188/1355509
title: Materials Data on AlV2C by Materials Project

description: V2AlC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All V–Al bond lengths are 2.73 Å. All V–C bond lengths are 2.02 Å. Al is bonded to six equivalent V and six equivalent Al atoms to form AlAl6V6 cuboctahedra that share corners with six equivalent AlAl6V6 cuboctahedra, corners with six equivalent CV6 octahedra, edges with six equivalent AlAl6V6 cuboctahedra, edges with six equivalent CV6 octahedra, and faces with six equivalent AlAl6V6 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. All Al–Al bond lengths are 2.91 Å. C is bonded to six equivalent V atoms to form CV6 octahedra that share corners with six equivalent AlAl6V6 cuboctahedra, edges with six equivalent AlAl6V6 cuboctahedra, and edges with six equivalent CV6 octahedra.
DOI: 10.17188/1355510
title: Materials Data on Mn(NbS2)2 by Materials Project

description: Mn(NbS2)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Mn(NbS2)2 sheet oriented in the (0, 0, 1) direction. Nb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.43 Å) and three longer (2.44 Å) Nb–S bond lengths. Mn2+ is bonded to six equivalent S2- atoms to form edge-sharing MnS6 octahedra. All Mn–S bond lengths are 2.34 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Nb3+ and three equivalent Mn2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms.
DOI: 10.17188/1355511
title: Materials Data on Dy2Re2Si2C by Materials Project

description: Dy2Re2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Dy3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Dy–Si bond distances ranging from 3.02–3.14 Å. Both Dy–C bond lengths are 2.64 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 1.95 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Dy3+, three equivalent Re3+, and one Si4- atom. The Si–Si bond length is 2.55 Å. C4- is bonded to four equivalent Dy3+ and two equivalent Re3+ atoms to form edge-sharing CDy4Re2 octahedra.
DOI: 10.17188/1355512
title: Materials Data on NpTe3 by Materials Project

description: NpTe3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two NpTe3 sheets oriented in the (0, 1, 0) direction. Np6+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Np–Te bond distances ranging from 3.06–3.45 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to six equivalent Np6+ atoms. In the second Te2- site, Te2- is bonded in a 1-coordinate geometry to one Np6+ and four equivalent Te2- atoms. All Te–Te bond lengths are 3.12 Å. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to four equivalent Te2- atoms.
DOI: 10.17188/1355513
title: Materials Data on Sr4Bi2O by Materials Project

description: Sr4Bi2O is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to five equivalent Bi and one O atom. There are one shorter (3.44 Å) and four longer (3.62 Å) Sr–Bi bond lengths. The Sr–O bond length is 2.96 Å. In the second Sr site, Sr is bonded in a linear geometry to four equivalent Bi and two equivalent O atoms. All Sr–Bi bond lengths are 3.53 Å. Both Sr–O bond lengths are 2.53 Å. Bi is bonded in a 9-coordinate geometry to nine Sr atoms. O is bonded to six Sr atoms to form corner-sharing OSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1355514
title: Materials Data on ErAlGe by Materials Project

description: ErAlGe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 4-coordinate geometry to four equivalent Al and five equivalent Ge atoms. All Er–Al bond lengths are 3.17 Å. There are a spread of Er–Ge bond distances ranging from 2.92–3.07 Å. Al is bonded in a 4-coordinate geometry to four equivalent Er and four equivalent Ge atoms. All Al–Ge bond lengths are 2.72 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Er and four equivalent Al atoms.
DOI: 10.17188/1355515
title: Materials Data on SmPt by Materials Project

description: SmPt crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm2+ is bonded in a 7-coordinate geometry to seven equivalent Pt2- atoms. There are a spread of Sm–Pt bond distances ranging from 2.92–3.09 Å. Pt2- is bonded in a 7-coordinate geometry to seven equivalent Sm2+ atoms.
DOI: 10.17188/1355516
title: Materials Data on Zr63S128 by Materials Project

description: (ZrS2)48Zr15S32 is trigonal omega-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Zr15S32 sheet oriented in the (0, 0, 1) direction and three ZrS2 sheets oriented in the (0, 0, 1) direction. In the Zr15S32 sheet, there are three inequivalent Zr sites. In the first Zr site, Zr is bonded to six S atoms to form edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.51–2.63 Å. In the second Zr site, Zr is bonded to six S atoms to form edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.57–2.59 Å. In the third Zr site, Zr is bonded to six S atoms to form edge-sharing ZrS6 octahedra. All Zr–S bond lengths are 2.58 Å. There are five inequivalent S sites. In the first S site, S is bonded in an L-shaped geometry to two equivalent Zr atoms. In the second S site, S is bonded in a distorted T-shaped geometry to three Zr atoms. In the third S site, S is bonded in a distorted T-shaped geometry to three Zr atoms. In the fourth S site, S is bonded in a distorted T-shaped geometry to three equivalent Zr atoms. In the fifth S site, S is bonded in a distorted T-shaped geometry to three Zr atoms. In each ZrS2 sheet, Zr is bonded to six S atoms to form edge-sharing ZrS6 octahedra. All Zr–S bond lengths are 2.58 Å. There are eight inequivalent S sites. In the first S site, S is bonded in a distorted T-shaped geometry to three equivalent Zr atoms. In the second S site, S is bonded in a distorted T-shaped geometry to three equivalent Zr atoms. All S–Zr bond lengths are 2.58 Å. In the third S site, S is bonded in a distorted T-shaped geometry to three equivalent Zr atoms. In the fourth S site, S is bonded in a distorted T-shaped geometry to three equivalent Zr atoms. In the fifth S site, S is bonded in a distorted T-shaped geometry to three equivalent Zr atoms. All S–Zr bond lengths are 2.58 Å. In the sixth S site, S is bonded in a distorted T-shaped geometry to three equivalent Zr atoms. All S–Zr bond lengths are 2.58 Å. In the seventh S site, S is bonded in a distorted T-shaped geometry to three equivalent Zr atoms. In the eighth S site, S is bonded in a distorted T-shaped geometry to three equivalent Zr atoms.
DOI: 10.17188/1355517
title: Materials Data on LaScSi by Materials Project

description: LaScSi crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two LaScSi sheets oriented in the (0, 0, 1) direction. La2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All La–Si bond lengths are 3.14 Å. Sc2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Sc–Si bond lengths are 2.79 Å. Si4- is bonded in a body-centered cubic geometry to four equivalent La2+ and four equivalent Sc2+ atoms.