cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1187319
title: Materials Data on ThTaN3 by Materials Project

description: ThTaN3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th4+ is bonded to twelve equivalent N3- atoms to form ThN12 cuboctahedra that share corners with twelve equivalent ThN12 cuboctahedra, faces with six equivalent ThN12 cuboctahedra, and faces with eight equivalent TaN6 octahedra. All Th–N bond lengths are 2.87 Å. Ta5+ is bonded to six equivalent N3- atoms to form TaN6 octahedra that share corners with six equivalent TaN6 octahedra and faces with eight equivalent ThN12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–N bond lengths are 2.03 Å. N3- is bonded in a distorted linear geometry to four equivalent Th4+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1187320
title: Materials Data on Sm2O3 by Materials Project

description: Sm2O3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.66 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sm3+ atoms to form OSm4 tetrahedra that share corners with six equivalent OSm6 octahedra, corners with six equivalent OSm4 tetrahedra, edges with three equivalent OSm6 octahedra, and edges with three equivalent OSm4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–56°. In the second O2- site, O2- is bonded to six equivalent Sm3+ atoms to form OSm6 octahedra that share corners with twelve equivalent OSm4 tetrahedra, edges with six equivalent OSm6 octahedra, and edges with six equivalent OSm4 tetrahedra.
DOI: 10.17188/1187321
title: Materials Data on Ti4O5 by Materials Project

description: Ti4O5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ti+2.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Ti–O bond distances ranging from 2.01–2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ti+2.50+ atoms to form a mixture of corner and edge-sharing OTi5 square pyramids. In the second O2- site, O2- is bonded in a square co-planar geometry to four equivalent Ti+2.50+ atoms.
DOI: 10.17188/1187322
title: Materials Data on Zr2O by Materials Project

description: Zr2O is Cuprite structured and crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Zr is bonded in a linear geometry to two equivalent O atoms. Both Zr–O bond lengths are 2.11 Å. O is bonded to four equivalent Zr atoms to form corner-sharing OZr4 tetrahedra.
DOI: 10.17188/1187323
title: Materials Data on Ba3N by Materials Project

description: Ba3N crystallizes in the hexagonal P6_3/mcm space group. The structure is one-dimensional and consists of one Ba3N ribbon oriented in the (0, 0, 1) direction. Ba is bonded in an L-shaped geometry to two equivalent N atoms. Both Ba–N bond lengths are 2.75 Å. N is bonded to six equivalent Ba atoms to form face-sharing NBa6 octahedra.
DOI: 10.17188/1187324
title: Materials Data on SmPPt by Materials Project

description: SmPtP is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm3+ is bonded to six equivalent Pt2- and six equivalent P1- atoms to form a mixture of edge and face-sharing SmP6Pt6 cuboctahedra. All Sm–Pt bond lengths are 3.13 Å. All Sm–P bond lengths are 3.13 Å. Pt2- is bonded in a 9-coordinate geometry to six equivalent Sm3+ and three equivalent P1- atoms. All Pt–P bond lengths are 2.41 Å. P1- is bonded in a 9-coordinate geometry to six equivalent Sm3+ and three equivalent Pt2- atoms.
DOI: 10.17188/1187325
title: Materials Data on TiPRu by Materials Project

description: TiRuP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ti is bonded in a 11-coordinate geometry to six equivalent Ru and five P atoms. There are two shorter (2.78 Å) and four longer (2.92 Å) Ti–Ru bond lengths. There are one shorter (2.61 Å) and four longer (2.63 Å) Ti–P bond lengths. Ru is bonded in a 12-coordinate geometry to six equivalent Ti, two equivalent Ru, and four P atoms. Both Ru–Ru bond lengths are 2.72 Å. There are two shorter (2.39 Å) and two longer (2.42 Å) Ru–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three equivalent Ti and six equivalent Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to six equivalent Ti and three equivalent Ru atoms.
DOI: 10.17188/1187326
title: Materials Data on RbSi by Materials Project

description: RbSi crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Rb–Si bond distances ranging from 3.46–3.83 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to six Si atoms. There are three shorter (3.58 Å) and three longer (3.83 Å) Rb–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Rb and three equivalent Si atoms. There are two shorter (2.43 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six Rb and three equivalent Si atoms. All Si–Si bond lengths are 2.44 Å.
DOI: 10.17188/1187327
title: Materials Data on Pa by Materials Project

description: Pa is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa is bonded to twelve equivalent Pa atoms to form a mixture of face, edge, and corner-sharing PaPa12 cuboctahedra. All Pa–Pa bond lengths are 3.29 Å.
DOI: 10.17188/1187328
title: Materials Data on Si3Pt2 by Materials Project

description: Pt2Si3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pt2- is bonded in a 8-coordinate geometry to seven Si+1.33+ atoms. There are a spread of Pt–Si bond distances ranging from 2.44–2.65 Å. There are two inequivalent Si+1.33+ sites. In the first Si+1.33+ site, Si+1.33+ is bonded to four equivalent Pt2- atoms to form a mixture of corner and edge-sharing SiPt4 tetrahedra. In the second Si+1.33+ site, Si+1.33+ is bonded in a 6-coordinate geometry to six equivalent Pt2- atoms.
DOI: 10.17188/1187329
title: Materials Data on Mg2Cu3Si by Materials Project

description: Mg2Cu3Si is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to nine equivalent Cu and three equivalent Si atoms. There are three shorter (2.84 Å) and six longer (2.92 Å) Mg–Cu bond lengths. All Mg–Si bond lengths are 2.94 Å. Cu is bonded to six equivalent Mg, four equivalent Cu, and two equivalent Si atoms to form CuMg6Cu4Si2 cuboctahedra that share corners with four equivalent SiMg6Cu6 cuboctahedra, corners with fourteen equivalent CuMg6Cu4Si2 cuboctahedra, edges with six equivalent CuMg6Cu4Si2 cuboctahedra, faces with six equivalent SiMg6Cu6 cuboctahedra, and faces with twelve equivalent CuMg6Cu4Si2 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.54 Å) Cu–Cu bond lengths. Both Cu–Si bond lengths are 2.45 Å. Si is bonded to six equivalent Mg and six equivalent Cu atoms to form SiMg6Cu6 cuboctahedra that share corners with twelve equivalent CuMg6Cu4Si2 cuboctahedra, edges with six equivalent SiMg6Cu6 cuboctahedra, faces with two equivalent SiMg6Cu6 cuboctahedra, and faces with eighteen equivalent CuMg6Cu4Si2 cuboctahedra.
DOI: 10.17188/1187330
title: Materials Data on TaCu3S4 by Materials Project

description: Cu3TaS4 is Sulvanite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ta5+ is bonded to four equivalent S2- atoms to form TaS4 tetrahedra that share edges with six equivalent CuS4 tetrahedra. All Ta–S bond lengths are 2.32 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent CuS4 tetrahedra and edges with two equivalent TaS4 tetrahedra. All Cu–S bond lengths are 2.38 Å. S2- is bonded to one Ta5+ and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing STaCu3 tetrahedra.
DOI: 10.17188/1187331
title: Materials Data on SrCuSb by Materials Project

description: SrCuSb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent Sb3- atoms to form a mixture of edge, face, and corner-sharing SrSb6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Sr–Sb bond lengths are 3.44 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Sb3- atoms. All Cu–Sb bond lengths are 2.62 Å. Sb3- is bonded in a 3-coordinate geometry to six equivalent Sr2+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1187332
title: Materials Data on SmNi5 by Materials Project

description: SmNi5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are six shorter (2.84 Å) and twelve longer (3.16 Å) Sm–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sm and six equivalent Ni atoms. All Ni–Ni bond lengths are 2.43 Å. In the second Ni site, Ni is bonded to four equivalent Sm and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiSm4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å.
DOI: 10.17188/1187333
title: Materials Data on Dy by Materials Project

description: Dy is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded to twelve equivalent Dy atoms to form a mixture of face, edge, and corner-sharing DyDy12 cuboctahedra. All Dy–Dy bond lengths are 3.54 Å.
DOI: 10.17188/1187334
title: Materials Data on Dy by Materials Project

description: Dy is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Dy is bonded in a distorted body-centered cubic geometry to eight equivalent Dy atoms. All Dy–Dy bond lengths are 3.47 Å.
DOI: 10.17188/1187335
title: Materials Data on Er by Materials Project

description: Er is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded to twelve equivalent Er atoms to form a mixture of corner, edge, and face-sharing ErEr12 cuboctahedra. All Er–Er bond lengths are 3.51 Å.
DOI: 10.17188/1187336
title: Materials Data on Er by Materials Project

description: Er is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Er is bonded in a distorted body-centered cubic geometry to eight equivalent Er atoms. All Er–Er bond lengths are 3.43 Å.
DOI: 10.17188/1187337
title: Materials Data on Fe(RhS2)2 by Materials Project

description: FeRh2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Fe2+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve equivalent RhS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Fe–S bond lengths are 2.30 Å. Rh3+ is bonded to six equivalent S2- atoms to form RhS6 octahedra that share corners with six equivalent FeS4 tetrahedra and edges with six equivalent RhS6 octahedra. All Rh–S bond lengths are 2.39 Å. S2- is bonded to one Fe2+ and three equivalent Rh3+ atoms to form a mixture of distorted edge and corner-sharing SFeRh3 trigonal pyramids.
DOI: 10.17188/1187338
title: Materials Data on TiFeSb by Materials Project

description: FeTiSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti is bonded in a 10-coordinate geometry to four equivalent Fe and six equivalent Sb atoms. All Ti–Fe bond lengths are 2.58 Å. All Ti–Sb bond lengths are 2.98 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Sb atoms. All Fe–Sb bond lengths are 2.58 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Ti and four equivalent Fe atoms.
DOI: 10.17188/1187339
title: Materials Data on VFeSb by Materials Project

description: FeVSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. V is bonded in a body-centered cubic geometry to four equivalent Fe and four equivalent Sb atoms. All V–Fe bond lengths are 2.63 Å. All V–Sb bond lengths are 2.63 Å. Fe is bonded in a 4-coordinate geometry to four equivalent V and six equivalent Sb atoms. All Fe–Sb bond lengths are 3.04 Å. Sb is bonded to four equivalent V and six equivalent Fe atoms to form a mixture of distorted face and corner-sharing SbV4Fe6 tetrahedra.
DOI: 10.17188/1187340
title: Materials Data on GeSe by Materials Project

description: GeSe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ge2+ is bonded to six equivalent Se2- atoms to form a mixture of corner and edge-sharing GeSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–Se bond lengths are 2.83 Å. Se2- is bonded to six equivalent Ge2+ atoms to form a mixture of corner and edge-sharing SeGe6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1187341
title: Materials Data on KB6 by Materials Project

description: KB6 is Calcium hexaboride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All K–B bond lengths are 3.10 Å. B is bonded in a 1-coordinate geometry to four equivalent K and five equivalent B atoms. There is one shorter (1.68 Å) and four longer (1.80 Å) B–B bond length.
DOI: 10.17188/1187343
title: Materials Data on FeTe by Materials Project

description: FeTe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Fe2+ is bonded in a 6-coordinate geometry to six equivalent Te2- atoms. All Fe–Te bond lengths are 2.69 Å. Te2- is bonded in a 6-coordinate geometry to six equivalent Fe2+ atoms.
DOI: 10.17188/1187344
title: Materials Data on Cd3As2 by Materials Project

description: Cd3As2 crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing CdAs4 tetrahedra. All Cd–As bond lengths are 2.81 Å. As3- is bonded in a 6-coordinate geometry to six equivalent Cd2+ atoms.
DOI: 10.17188/1187345
title: Materials Data on KHgSb by Materials Project

description: KHgSb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K1+ is bonded to six equivalent Sb3- atoms to form a mixture of face, edge, and corner-sharing KSb6 octahedra. The corner-sharing octahedral tilt angles are 43°. All K–Sb bond lengths are 3.86 Å. Hg2+ is bonded in a trigonal planar geometry to three equivalent Sb3- atoms. All Hg–Sb bond lengths are 2.83 Å. Sb3- is bonded in a 9-coordinate geometry to six equivalent K1+ and three equivalent Hg2+ atoms.
DOI: 10.17188/1187346
title: Materials Data on HgS by Materials Project

description: HgS is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hg2+ is bonded to six equivalent S2- atoms to form a mixture of edge and corner-sharing HgS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–S bond lengths are 2.79 Å. S2- is bonded to six equivalent Hg2+ atoms to form a mixture of edge and corner-sharing SHg6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1187347
title: Materials Data on Ho by Materials Project

description: Ho is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded to twelve equivalent Ho atoms to form a mixture of corner, edge, and face-sharing HoHo12 cuboctahedra. All Ho–Ho bond lengths are 3.52 Å.
DOI: 10.17188/1187348
title: Materials Data on CsK2Yb(PO4)2 by Materials Project

description: CsK2Yb(PO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent YbO6 octahedra. There are six shorter (3.21 Å) and six longer (3.40 Å) Cs–O bond lengths. K1+ is bonded in a 7-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.30 Å. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent CsO12 cuboctahedra. All Yb–O bond lengths are 2.31 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent YbO6 octahedra and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one K1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, three equivalent K1+, one Yb3+, and one P5+ atom.
DOI: 10.17188/1187349
title: Materials Data on BaSbAu by Materials Project

description: BaAuSb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent Au1+ and five equivalent Sb3- atoms to form a mixture of distorted corner and face-sharing BaSb5Au6 trigonal bipyramids. All Ba–Au bond lengths are 3.71 Å. There are three shorter (3.28 Å) and two longer (3.45 Å) Ba–Sb bond lengths. Au1+ is bonded in a distorted body-centered cubic geometry to six equivalent Ba2+ and two equivalent Au1+ atoms. Both Au–Au bond lengths are 3.45 Å. Sb3- is bonded to five equivalent Ba2+ atoms to form a mixture of corner and edge-sharing SbBa5 trigonal bipyramids.
DOI: 10.17188/1187350
title: Materials Data on B2Ru by Materials Project

description: RuB2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ru6+ is bonded in a 8-coordinate geometry to eight equivalent B3- atoms. There are a spread of Ru–B bond distances ranging from 2.17–2.28 Å. B3- is bonded in a 7-coordinate geometry to four equivalent Ru6+ and three equivalent B3- atoms. There is one shorter (1.83 Å) and two longer (1.89 Å) B–B bond length.
DOI: 10.17188/1187351
title: Materials Data on Dy4(SiS4)3 by Materials Project

description: Dy4(SiS4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Dy–S bond distances ranging from 2.72–2.84 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.77–2.97 Å. In the third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.83–3.01 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.78–3.17 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.16 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.09–2.14 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.10–2.15 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two Dy3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to two Dy3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to three Dy3+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom.
DOI: 10.17188/1187352
title: Materials Data on CeAsO4 by Materials Project

description: CeAsO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.45–2.98 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ce3+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ce3+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one As5+ atom.
DOI: 10.17188/1187353
title: Materials Data on K2Sn(AsS3)2 by Materials Project

description: K2Sn(AsS3)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are three shorter (3.26 Å) and three longer (3.43 Å) K–S bond lengths. Sn2+ is bonded in an octahedral geometry to six equivalent S2- atoms. All Sn–S bond lengths are 2.61 Å. As4+ is bonded in a distorted T-shaped geometry to three equivalent S2- atoms. All As–S bond lengths are 2.28 Å. S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Sn2+, and one As4+ atom.
DOI: 10.17188/1187354
title: Materials Data on RbCeSe2 by Materials Project

description: RbCeSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent Se2- atoms to form distorted RbSe6 octahedra that share corners with six equivalent CeSe6 octahedra, edges with six equivalent RbSe6 octahedra, and edges with six equivalent CeSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Rb–Se bond lengths are 3.50 Å. Ce3+ is bonded to six equivalent Se2- atoms to form CeSe6 octahedra that share corners with six equivalent RbSe6 octahedra, edges with six equivalent RbSe6 octahedra, and edges with six equivalent CeSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Ce–Se bond lengths are 3.01 Å. Se2- is bonded to three equivalent Rb1+ and three equivalent Ce3+ atoms to form a mixture of edge and corner-sharing SeRb3Ce3 octahedra. The corner-sharing octahedral tilt angles are 0°.