cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1312930
title: Materials Data on Np(SiOs)2 by Materials Project

description: Np(OsSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Np4+ is bonded in a 8-coordinate geometry to eight equivalent Os2- atoms. All Np–Os bond lengths are 3.17 Å. Os2- is bonded in a 4-coordinate geometry to four equivalent Np4+ and four equivalent Si atoms. All Os–Si bond lengths are 2.40 Å. Si is bonded in a 5-coordinate geometry to four equivalent Os2- and one Si atom. The Si–Si bond length is 2.35 Å.
DOI: 10.17188/1312931
title: Materials Data on NaLuS2 by Materials Project

description: NaLuS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form NaS6 octahedra that share corners with six equivalent LuS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent LuS6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Na–S bond lengths are 2.90 Å. Lu3+ is bonded to six equivalent S2- atoms to form LuS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent LuS6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Lu–S bond lengths are 2.70 Å. S2- is bonded to three equivalent Na1+ and three equivalent Lu3+ atoms to form a mixture of edge and corner-sharing SNa3Lu3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1312932
title: Materials Data on KSmTe2 by Materials Project

description: KSmTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Te2- atoms to form KTe6 octahedra that share corners with six equivalent SmTe6 octahedra, edges with six equivalent KTe6 octahedra, and edges with six equivalent SmTe6 octahedra. The corner-sharing octahedral tilt angles are 8°. All K–Te bond lengths are 3.55 Å. Sm3+ is bonded to six equivalent Te2- atoms to form SmTe6 octahedra that share corners with six equivalent KTe6 octahedra, edges with six equivalent KTe6 octahedra, and edges with six equivalent SmTe6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Sm–Te bond lengths are 3.17 Å. Te2- is bonded to three equivalent K1+ and three equivalent Sm3+ atoms to form a mixture of edge and corner-sharing TeK3Sm3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1312933
title: Materials Data on CsPrS2 by Materials Project

description: CsPrS2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Cs–S bond lengths are 3.53 Å. Pr3+ is bonded to six equivalent S2- atoms to form edge-sharing PrS6 octahedra. All Pr–S bond lengths are 2.90 Å. S2- is bonded to three equivalent Cs1+ and three equivalent Pr3+ atoms to form a mixture of distorted edge, corner, and face-sharing SCs3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–41°.
DOI: 10.17188/1312934
title: Materials Data on Sr4IrO6 by Materials Project

description: Sr4IrO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.48 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.81 Å. Ir4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ir–O bond lengths are 2.08 Å. O2- is bonded to five Sr2+ and one Ir4+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Ir octahedra. The corner-sharing octahedra tilt angles range from 0–63°.
DOI: 10.17188/1312935
title: Materials Data on Ca3AuN by Materials Project

description: Ca3AuN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded in a distorted linear geometry to four equivalent Au and two equivalent N atoms. All Ca–Au bond lengths are 3.43 Å. Both Ca–N bond lengths are 2.42 Å. Au is bonded to twelve equivalent Ca atoms to form AuCa12 cuboctahedra that share corners with twelve equivalent AuCa12 cuboctahedra, faces with six equivalent AuCa12 cuboctahedra, and faces with eight equivalent NCa6 octahedra. N is bonded to six equivalent Ca atoms to form NCa6 octahedra that share corners with six equivalent NCa6 octahedra and faces with eight equivalent AuCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1312936
title: Materials Data on Np(SiPd)2 by Materials Project

description: Np(PdSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Np4+ is bonded to eight equivalent Si4- atoms to form NpSi8 hexagonal bipyramids that share corners with sixteen equivalent PdSi4 tetrahedra, edges with four equivalent NpSi8 hexagonal bipyramids, edges with eight equivalent PdSi4 tetrahedra, and faces with four equivalent NpSi8 hexagonal bipyramids. All Np–Si bond lengths are 3.11 Å. Pd2+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent NpSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent NpSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Pd–Si bond lengths are 2.49 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Np4+, four equivalent Pd2+, and one Si4- atom. The Si–Si bond length is 2.32 Å.
DOI: 10.17188/1312937
title: Materials Data on RbBS3 by Materials Project

description: RbBS3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four rubidium molecules and two BS3 ribbons oriented in the (1, 0, 0) direction. In each BS3 ribbon, B3- is bonded to four S+0.67+ atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.91–1.96 Å. There are three inequivalent S+0.67+ sites. In the first S+0.67+ site, S+0.67+ is bonded in a single-bond geometry to one B3- atom. In the second S+0.67+ site, S+0.67+ is bonded in a water-like geometry to two equivalent B3- atoms. In the third S+0.67+ site, S+0.67+ is bonded in a single-bond geometry to one B3- atom.
DOI: 10.17188/1312938
title: Materials Data on LiAlPdF6 by Materials Project

description: LiPdAlF6 is zeta iron carbide-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent PdF6 octahedra and edges with three equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Li–F bond lengths are 2.03 Å. Pd2+ is bonded to six equivalent F1- atoms to form PdF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. All Pd–F bond lengths are 2.23 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent PdF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Al–F bond lengths are 1.83 Å. F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Pd2+, and one Al3+ atom.
DOI: 10.17188/1312939
title: Materials Data on ZrPdF6 by Materials Project

description: ZrPdF6 crystallizes in the trigonal R-3 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 PdF6 octahedra. The corner-sharing octahedral tilt angles are 30°. All Zr–F bond lengths are 2.04 Å. Pd2+ is bonded to six equivalent F1- atoms to form PdF6 octahedra that share corners with six equivalent ZrF6 octahedra. The corner-sharing octahedral tilt angles are 30°. All Pd–F bond lengths are 2.19 Å. F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Pd2+ atom.
DOI: 10.17188/1312940
title: Materials Data on KLi6TaO6 by Materials Project

description: KLi6TaO6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to twelve equivalent Li1+ and twelve equivalent O2- atoms. All K–Li bond lengths are 2.99 Å. There are six shorter (3.05 Å) and six longer (3.10 Å) K–O bond lengths. Li1+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+ and four equivalent O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Li–O bond length. Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.03 Å. O2- is bonded in a 5-coordinate geometry to two equivalent K1+, four equivalent Li1+, and one Ta5+ atom.
DOI: 10.17188/1312941
title: Materials Data on RbPdF3 by Materials Project

description: RbPdF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with eight equivalent PdF6 octahedra. All Rb–F bond lengths are 3.07 Å. Pd2+ is bonded to six equivalent F1- atoms to form PdF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–F bond lengths are 2.17 Å. F1- is bonded to four equivalent Rb1+ and two equivalent Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing FRb4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1312942
title: Materials Data on KPdF3 by Materials Project

description: KPdF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with eight equivalent PdF6 octahedra. All K–F bond lengths are 3.05 Å. Pd2+ is bonded to six equivalent F1- atoms to form PdF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–F bond lengths are 2.15 Å. F1- is bonded to four equivalent K1+ and two equivalent Pd2+ atoms to form a mixture of distorted face, edge, and corner-sharing FK4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1312943
title: Materials Data on RbS by Materials Project

description: RbS is alpha boron-derived structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S1- atoms. There are four shorter (3.31 Å) and two longer (3.40 Å) Rb–S bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S1- atoms. There are two shorter (3.40 Å) and four longer (3.52 Å) Rb–S bond lengths. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded to six Rb1+ and one S1- atom to form a mixture of distorted face, edge, and corner-sharing SRb6S pentagonal bipyramids. The S–S bond length is 2.13 Å. In the second S1- site, S1- is bonded to six Rb1+ and one S1- atom to form a mixture of distorted face, edge, and corner-sharing SRb6S pentagonal bipyramids. The S–S bond length is 2.14 Å.
DOI: 10.17188/1312944
title: Materials Data on RbSe by Materials Project

description: RbSe is alpha boron-derived structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Se1- atoms. There are four shorter (3.47 Å) and two longer (3.54 Å) Rb–Se bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Se1- atoms. There are two shorter (3.54 Å) and four longer (3.63 Å) Rb–Se bond lengths. There are two inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 7-coordinate geometry to six Rb1+ and one Se1- atom. The Se–Se bond length is 2.43 Å. In the second Se1- site, Se1- is bonded in a 7-coordinate geometry to six Rb1+ and one Se1- atom. The Se–Se bond length is 2.44 Å.
DOI: 10.17188/1312945
title: Materials Data on RbTe by Materials Project

description: RbTe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Te1- atoms. There are two shorter (3.78 Å) and four longer (3.82 Å) Rb–Te bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Te1- atoms. There are four shorter (3.72 Å) and two longer (3.76 Å) Rb–Te bond lengths. There are two inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 8-coordinate geometry to six Rb1+ and one Te1- atom. The Te–Te bond length is 2.84 Å. In the second Te1- site, Te1- is bonded in a 8-coordinate geometry to six Rb1+ and one Te1- atom. The Te–Te bond length is 2.82 Å.
DOI: 10.17188/1312946
title: Materials Data on NaLi2AsO4 by Materials Project

description: NaLi2AsO4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.40 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent AsO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with eight equivalent LiO4 tetrahedra. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Li1+, and one As5+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Li1+, and one As5+ atom to form distorted corner-sharing ONaLi2As trigonal pyramids. In the third O2- site, O2- is bonded to one Na1+, two equivalent Li1+, and one As5+ atom to form distorted corner-sharing ONaLi2As trigonal pyramids.
DOI: 10.17188/1312947
title: Materials Data on K2NaAlP2 by Materials Project

description: K2NaAlP2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four equivalent P3- atoms. There are a spread of K–P bond distances ranging from 3.27–3.43 Å. Na1+ is bonded in a 4-coordinate geometry to four equivalent P3- atoms. All Na–P bond lengths are 2.89 Å. Al3+ is bonded to four equivalent P3- atoms to form edge-sharing AlP4 tetrahedra. All Al–P bond lengths are 2.45 Å. P3- is bonded in a 8-coordinate geometry to four equivalent K1+, two equivalent Na1+, and two equivalent Al3+ atoms.
DOI: 10.17188/1312967
title: Materials Data on K2NaAlAs2 by Materials Project

description: K2NaAlAs2 is Matlockite-derived structured and crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. There are a spread of K–As bond distances ranging from 3.36–3.51 Å. Na1+ is bonded to four equivalent As3- atoms to form distorted NaAs4 tetrahedra that share corners with four equivalent AlAs4 tetrahedra, edges with two equivalent NaAs4 tetrahedra, and edges with two equivalent AlAs4 tetrahedra. All Na–As bond lengths are 2.98 Å. Al3+ is bonded to four equivalent As3- atoms to form AlAs4 tetrahedra that share corners with four equivalent NaAs4 tetrahedra, edges with two equivalent NaAs4 tetrahedra, and edges with two equivalent AlAs4 tetrahedra. All Al–As bond lengths are 2.56 Å. As3- is bonded in a 9-coordinate geometry to four equivalent K1+, two equivalent Na1+, and two equivalent Al3+ atoms.
DOI: 10.17188/1312968
title: Materials Data on Na8TiAs4 by Materials Project

description: Na8TiAs4 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent As3- atoms to form NaAs6 octahedra that share corners with eighteen equivalent NaAs4 tetrahedra, edges with six equivalent NaAs6 octahedra, faces with two equivalent TiAs4 tetrahedra, and faces with six equivalent NaAs4 tetrahedra. All Na–As bond lengths are 3.21 Å. In the second Na1+ site, Na1+ is bonded to four equivalent As3- atoms to form distorted NaAs4 tetrahedra that share corners with six equivalent NaAs6 octahedra, corners with two equivalent TiAs4 tetrahedra, corners with twelve equivalent NaAs4 tetrahedra, an edgeedge with one TiAs4 tetrahedra, edges with four equivalent NaAs4 tetrahedra, and faces with two equivalent NaAs6 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. There are two shorter (3.03 Å) and two longer (3.17 Å) Na–As bond lengths. Ti4+ is bonded to four equivalent As3- atoms to form TiAs4 tetrahedra that share corners with twelve equivalent NaAs4 tetrahedra, edges with six equivalent NaAs4 tetrahedra, and faces with four equivalent NaAs6 octahedra. All Ti–As bond lengths are 2.52 Å. As3- is bonded in a 10-coordinate geometry to nine Na1+ and one Ti4+ atom.
DOI: 10.17188/1312969
title: Materials Data on CdCuF4 by Materials Project

description: CuCdF4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Cu–F bond lengths are 1.92 Å. Cd2+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Cd–F bond lengths are 2.37 Å. F1- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent Cd2+ atoms.
DOI: 10.17188/1312970
title: Materials Data on NaTmS2 by Materials Project

description: NaTmS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form NaS6 octahedra that share corners with six equivalent TmS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent TmS6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Na–S bond lengths are 2.92 Å. Tm3+ is bonded to six equivalent S2- atoms to form TmS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent TmS6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Tm–S bond lengths are 2.72 Å. S2- is bonded to three equivalent Na1+ and three equivalent Tm3+ atoms to form a mixture of corner and edge-sharing SNa3Tm3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1312971
title: Materials Data on Nd2Be2SiO7 by Materials Project

description: Be2Nd2SiO7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.58–1.74 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.71 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. All Si–O bond lengths are 1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Be2+ and three equivalent Nd3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Be2+ and two equivalent Nd3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+, two equivalent Nd3+, and one Si4+ atom.
DOI: 10.17188/1312972
title: Materials Data on BaPIr by Materials Project

description: BaIrP crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ba is bonded in a 2-coordinate geometry to four equivalent Ir and four equivalent P atoms. There are one shorter (3.14 Å) and three longer (3.42 Å) Ba–Ir bond lengths. There are one shorter (3.18 Å) and three longer (3.42 Å) Ba–P bond lengths. Ir is bonded in a 7-coordinate geometry to four equivalent Ba and three equivalent P atoms. All Ir–P bond lengths are 2.35 Å. P is bonded in a 7-coordinate geometry to four equivalent Ba and three equivalent Ir atoms.
DOI: 10.17188/1312973
title: Materials Data on CsPrS2 by Materials Project

description: CsPrS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Cs–S bond lengths are 3.54 Å. Pr3+ is bonded to six equivalent S2- atoms to form edge-sharing PrS6 octahedra. All Pr–S bond lengths are 2.90 Å. S2- is bonded to three equivalent Cs1+ and three equivalent Pr3+ atoms to form a mixture of distorted corner and edge-sharing SCs3Pr3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1312974
title: Materials Data on CsNdS2 by Materials Project

description: CsNdS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Cs–S bond lengths are 3.53 Å. Nd3+ is bonded to six equivalent S2- atoms to form edge-sharing NdS6 octahedra. All Nd–S bond lengths are 2.88 Å. S2- is bonded to three equivalent Cs1+ and three equivalent Nd3+ atoms to form a mixture of distorted edge and corner-sharing SCs3Nd3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1312975
title: Materials Data on CsSmS2 by Materials Project

description: CsSmS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Cs–S bond lengths are 3.52 Å. Sm3+ is bonded to six equivalent S2- atoms to form edge-sharing SmS6 octahedra. All Sm–S bond lengths are 2.85 Å. S2- is bonded to three equivalent Cs1+ and three equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing SCs3Sm3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1312976
title: Materials Data on CsGdS2 by Materials Project

description: CsGdS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Cs–S bond lengths are 3.51 Å. Gd3+ is bonded to six equivalent S2- atoms to form edge-sharing GdS6 octahedra. All Gd–S bond lengths are 2.82 Å. S2- is bonded to three equivalent Cs1+ and three equivalent Gd3+ atoms to form a mixture of distorted edge and corner-sharing SCs3Gd3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1312977
title: Materials Data on CsTbS2 by Materials Project

description: CsTbS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Cs–S bond lengths are 3.50 Å. Tb3+ is bonded to six equivalent S2- atoms to form edge-sharing TbS6 octahedra. All Tb–S bond lengths are 2.80 Å. S2- is bonded to three equivalent Cs1+ and three equivalent Tb3+ atoms to form a mixture of distorted edge and corner-sharing SCs3Tb3 octahedra. The corner-sharing octahedral tilt angles are 0°.