cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1274046
title: Materials Data on Tm10In20Rh9 by Materials Project

description: Tm10Rh9In20 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded in a 3-coordinate geometry to three Rh and eight In atoms. There are two shorter (3.02 Å) and one longer (3.08 Å) Tm–Rh bond lengths. There are a spread of Tm–In bond distances ranging from 3.21–3.42 Å. In the second Tm site, Tm is bonded in a 4-coordinate geometry to four equivalent Rh and eight In atoms. All Tm–Rh bond lengths are 3.00 Å. There are four shorter (3.28 Å) and four longer (3.35 Å) Tm–In bond lengths. In the third Tm site, Tm is bonded in a 2-coordinate geometry to two equivalent Rh and five In atoms. Both Tm–Rh bond lengths are 2.91 Å. There are a spread of Tm–In bond distances ranging from 3.10–3.43 Å. In the fourth Tm site, Tm is bonded in a 4-coordinate geometry to four equivalent Rh and eight In atoms. All Tm–Rh bond lengths are 3.04 Å. There are four shorter (3.30 Å) and four longer (3.42 Å) Tm–In bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (2.72 Å) and four longer (2.87 Å) Rh–In bond lengths. In the second Rh site, Rh is bonded in a 9-coordinate geometry to three Tm and six In atoms. There are a spread of Rh–In bond distances ranging from 2.71–2.93 Å. In the third Rh site, Rh is bonded in a 9-coordinate geometry to four Tm and five In atoms. There are a spread of Rh–In bond distances ranging from 2.78–2.88 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to four Tm, three Rh, and four In atoms. There are two shorter (3.07 Å) and two longer (3.32 Å) In–In bond lengths. In the second In site, In is bonded in a 2-coordinate geometry to two equivalent Tm and two equivalent Rh atoms. In the third In site, In is bonded in a 2-coordinate geometry to two Rh and three In atoms. The In–In bond length is 3.24 Å. In the fourth In site, In is bonded in a 3-coordinate geometry to five Tm, three Rh, and five In atoms. Both In–In bond lengths are 3.20 Å. In the fifth In site, In is bonded in a 9-coordinate geometry to six Tm and three Rh atoms.
DOI: 10.17188/1274055
title: Materials Data on Hg4AsI5 by Materials Project

description: Hg4AsI5 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Hg4AsI5 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to one As3- and five I1- atoms to form a mixture of distorted edge, face, and corner-sharing HgAsI5 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. The Hg–As bond length is 2.57 Å. There are a spread of Hg–I bond distances ranging from 2.70–3.74 Å. In the second Hg2+ site, Hg2+ is bonded to one As3- and five I1- atoms to form a mixture of distorted edge, face, and corner-sharing HgAsI5 octahedra. The corner-sharing octahedra tilt angles range from 35–53°. The Hg–As bond length is 2.57 Å. There are a spread of Hg–I bond distances ranging from 2.70–3.67 Å. In the third Hg2+ site, Hg2+ is bonded to one As3- and five I1- atoms to form a mixture of distorted edge, face, and corner-sharing HgAsI5 octahedra. The corner-sharing octahedra tilt angles range from 37–53°. The Hg–As bond length is 2.57 Å. There are a spread of Hg–I bond distances ranging from 2.70–3.69 Å. As3- is bonded in a tetrahedral geometry to four Hg2+ atoms. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to three Hg2+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to three Hg2+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to three Hg2+ atoms. In the fourth I1- site, I1- is bonded in a 8-coordinate geometry to eight Hg2+ atoms.
DOI: 10.17188/1274056
title: Materials Data on Ca14AlSb11 by Materials Project

description: Ca14AlSb11 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Sb+2.82- atoms. There are a spread of Ca–Sb bond distances ranging from 3.18–3.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Sb+2.82- atoms. There are a spread of Ca–Sb bond distances ranging from 3.19–3.75 Å. In the third Ca2+ site, Ca2+ is bonded to six Sb+2.82- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with two equivalent AlSb4 tetrahedra, and faces with two equivalent CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Ca–Sb bond distances ranging from 3.14–3.41 Å. In the fourth Ca2+ site, Ca2+ is bonded to six Sb+2.82- atoms to form CaSb6 octahedra that share corners with four CaSb6 octahedra, corners with two equivalent AlSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, and faces with two CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of Ca–Sb bond distances ranging from 3.21–3.27 Å. Al3+ is bonded to four equivalent Sb+2.82- atoms to form AlSb4 tetrahedra that share corners with twelve CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. All Al–Sb bond lengths are 2.74 Å. There are four inequivalent Sb+2.82- sites. In the first Sb+2.82- site, Sb+2.82- is bonded in a 10-coordinate geometry to eight Ca2+ atoms. In the second Sb+2.82- site, Sb+2.82- is bonded in a 7-coordinate geometry to seven Ca2+ and one Al3+ atom. In the third Sb+2.82- site, Sb+2.82- is bonded in a 7-coordinate geometry to eight Ca2+ atoms. In the fourth Sb+2.82- site, Sb+2.82- is bonded in a 8-coordinate geometry to eight Ca2+ atoms.
DOI: 10.17188/1274057
title: Materials Data on ErB2Rh3 by Materials Project

description: ErRh3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to two equivalent Er, twelve equivalent Rh, and six equivalent B atoms. Both Er–Er bond lengths are 3.12 Å. All Er–Rh bond lengths are 3.13 Å. All Er–B bond lengths are 3.13 Å. Rh is bonded in a distorted square co-planar geometry to four equivalent Er and four equivalent B atoms. All Rh–B bond lengths are 2.21 Å. B is bonded in a 6-coordinate geometry to three equivalent Er and six equivalent Rh atoms.
DOI: 10.17188/1274058
title: Materials Data on Sm5Si4 by Materials Project

description: Sm5Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded to six Si atoms to form a mixture of distorted face and corner-sharing SmSi6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Sm–Si bond distances ranging from 2.99–3.38 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Sm–Si bond distances ranging from 2.93–3.09 Å. In the third Sm site, Sm is bonded to six Si atoms to form a mixture of distorted face, edge, and corner-sharing SmSi6 octahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of Sm–Si bond distances ranging from 3.13–3.21 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Sm and one Si atom. The Si–Si bond length is 2.53 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to seven Sm and one Si atom. The Si–Si bond length is 2.47 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Sm and one Si atom.
DOI: 10.17188/1274059
title: Materials Data on TmZrSb by Materials Project

description: TmZrSb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded to five equivalent Sb atoms to form a mixture of distorted corner and edge-sharing TmSb5 square pyramids. There are four shorter (3.08 Å) and one longer (3.11 Å) Tm–Sb bond lengths. Zr is bonded in a distorted square co-planar geometry to four equivalent Sb atoms. All Zr–Sb bond lengths are 3.08 Å. Sb is bonded in a 9-coordinate geometry to five equivalent Tm and four equivalent Zr atoms.
DOI: 10.17188/1274060
title: Materials Data on Tm(CuGe)2 by Materials Project

description: TmCu2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to eight equivalent Cu and eight equivalent Ge atoms. All Tm–Cu bond lengths are 3.28 Å. All Tm–Ge bond lengths are 3.09 Å. Cu is bonded to four equivalent Tm and four equivalent Ge atoms to form a mixture of distorted edge, corner, and face-sharing CuTm4Ge4 tetrahedra. All Cu–Ge bond lengths are 2.43 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Tm, four equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.44 Å.
DOI: 10.17188/1274061
title: Materials Data on Pu3Zn22 by Materials Project

description: Pu3Zn22 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are three inequivalent Pu sites. In the first Pu site, Pu is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of Pu–Zn bond distances ranging from 3.11–3.46 Å. In the second Pu site, Pu is bonded in a 12-coordinate geometry to sixteen Zn atoms. There are a spread of Pu–Zn bond distances ranging from 3.07–3.43 Å. In the third Pu site, Pu is bonded in a 12-coordinate geometry to sixteen Zn atoms. There are a spread of Pu–Zn bond distances ranging from 3.07–3.43 Å. There are ten inequivalent Zn sites. In the first Zn site, Zn is bonded to two Pu and ten Zn atoms to form distorted ZnPu2Zn10 cuboctahedra that share corners with nineteen ZnPu2Zn10 cuboctahedra, edges with two equivalent ZnPu3Zn9 cuboctahedra, and faces with twenty ZnPu2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.61–2.97 Å. In the second Zn site, Zn is bonded to two Pu and ten Zn atoms to form distorted ZnPu2Zn10 cuboctahedra that share corners with nineteen ZnPu2Zn10 cuboctahedra, edges with two equivalent ZnPu3Zn9 cuboctahedra, and faces with twenty ZnPu2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.62–2.97 Å. In the third Zn site, Zn is bonded to two Pu and ten Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnPu2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.64–2.83 Å. In the fourth Zn site, Zn is bonded in a 11-coordinate geometry to two Pu and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.76 Å. In the fifth Zn site, Zn is bonded to two equivalent Pu and ten Zn atoms to form distorted ZnPu2Zn10 cuboctahedra that share corners with eighteen ZnPu2Zn10 cuboctahedra, edges with eight ZnPu3Zn9 cuboctahedra, and faces with eighteen ZnPu2Zn10 cuboctahedra. There are four shorter (2.65 Å) and two longer (2.67 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded to two Pu and ten Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnPu2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.65–2.83 Å. In the seventh Zn site, Zn is bonded to two equivalent Pu and ten Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnPu2Zn10 cuboctahedra. All Zn–Zn bond lengths are 2.64 Å. In the eighth Zn site, Zn is bonded to three Pu and nine Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnPu3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.56–2.74 Å. In the ninth Zn site, Zn is bonded to three Pu and nine Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnPu3Zn9 cuboctahedra. There are one shorter (2.61 Å) and one longer (2.76 Å) Zn–Zn bond lengths. In the tenth Zn site, Zn is bonded in a 11-coordinate geometry to two Pu and nine Zn atoms.
DOI: 10.17188/1274062
title: Materials Data on HfGeTe4 by Materials Project

description: HfGeTe4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four HfGeTe4 ribbons oriented in the (1, 0, 0) direction. Hf4+ is bonded to seven Te2- atoms to form distorted face-sharing HfTe7 pentagonal bipyramids. There are a spread of Hf–Te bond distances ranging from 2.96–3.06 Å. Ge4+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are two shorter (2.72 Å) and one longer (2.75 Å) Ge–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Hf4+ and one Ge4+ atom. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to one Hf4+ and two equivalent Ge4+ atoms. In the third Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ atoms. In the fourth Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ atoms.
DOI: 10.17188/1274063
title: Materials Data on Sm(NiAs)2 by Materials Project

description: Sm(NiAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm2+ is bonded in a distorted body-centered cubic geometry to eight equivalent As3- atoms. All Sm–As bond lengths are 3.16 Å. Ni2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.36 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Sm2+, four equivalent Ni2+, and one As3- atom. The As–As bond length is 2.62 Å.
DOI: 10.17188/1274064
title: Materials Data on K6NbTlAs4 by Materials Project

description: K6NbTlAs4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.19–3.47 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.28–3.61 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to three As3- atoms. There are one shorter (3.50 Å) and two longer (3.56 Å) K–As bond lengths. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three As3- atoms. There are one shorter (3.63 Å) and one longer (3.69 Å) K–Tl bond lengths. There are a spread of K–As bond distances ranging from 3.37–3.50 Å. Nb5+ is bonded in a tetrahedral geometry to four As3- atoms. There are a spread of Nb–As bond distances ranging from 2.49–2.56 Å. Tl1+ is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent As3- atoms. Both Tl–As bond lengths are 2.89 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to five K1+, one Nb5+, and one Tl1+ atom. In the second As3- site, As3- is bonded in a 1-coordinate geometry to six K1+ and one Nb5+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to seven K1+ and one Nb5+ atom.
DOI: 10.17188/1274065
title: Materials Data on Sr3In11 by Materials Project

description: Sr3In11 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 2-coordinate geometry to fourteen In atoms. There are a spread of Sr–In bond distances ranging from 3.49–3.88 Å. In the second Sr site, Sr is bonded to twelve In atoms to form SrIn12 cuboctahedra that share edges with two equivalent InSr4In8 cuboctahedra and faces with two equivalent SrIn12 cuboctahedra. There are eight shorter (3.70 Å) and four longer (3.74 Å) Sr–In bond lengths. There are four inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to four Sr and six In atoms. There are a spread of In–In bond distances ranging from 3.02–3.33 Å. In the second In site, In is bonded in a 9-coordinate geometry to four Sr and five In atoms. There are one shorter (2.90 Å) and one longer (3.04 Å) In–In bond lengths. In the third In site, In is bonded in a 10-coordinate geometry to two equivalent Sr and eight In atoms. Both In–In bond lengths are 3.34 Å. In the fourth In site, In is bonded to four equivalent Sr and eight In atoms to form InSr4In8 cuboctahedra that share edges with two equivalent SrIn12 cuboctahedra and faces with two equivalent InSr4In8 cuboctahedra.
DOI: 10.17188/1274066
title: Materials Data on KC2N3 by Materials Project

description: KC2N3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.80–3.21 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of K–N bond distances ranging from 2.88–3.35 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of K–N bond distances ranging from 2.87–3.43 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.35–1.37 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.35 Å) and two longer (1.36 Å) C–N bond length. In the fifth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.35–1.37 Å. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two C4+ atoms. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two K1+ and two C4+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two C4+ atoms. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C4+ atom. In the sixth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two C4+ atoms. In the seventh N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two C4+ atoms. In the eighth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two C4+ atoms. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to three equivalent K1+ and one C4+ atom.
DOI: 10.17188/1274067
title: Materials Data on K2NaCo(CN)6 by Materials Project

description: K2Na(CN)6Co crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two cobalt molecules and one K2Na(CN)6 framework. In the K2Na(CN)6 framework, K1+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.88–3.27 Å. Na1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.52–2.56 Å. There are three inequivalent C+2.33+ sites. In the first C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent K1+, one Na1+, and one C+2.33+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Na1+, and one C+2.33+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent K1+, one Na1+, and one C+2.33+ atom.
DOI: 10.17188/1274068
title: Materials Data on Sr by Materials Project

description: Sr crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr is bonded in a 11-coordinate geometry to eleven equivalent Sr atoms. There are a spread of Sr–Sr bond distances ranging from 3.89–4.51 Å.
DOI: 10.17188/1274069
title: Materials Data on K4La6OsI14 by Materials Project

description: K4La6OsI14 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of K–I bond distances ranging from 3.45–4.16 Å. There are three inequivalent La2+ sites. In the first La2+ site, La2+ is bonded to one Os2- and five I1- atoms to form a mixture of edge and corner-sharing LaOsI5 octahedra. The corner-sharing octahedral tilt angles are 0°. The La–Os bond length is 2.91 Å. There are four shorter (3.28 Å) and one longer (3.46 Å) La–I bond lengths. In the second La2+ site, La2+ is bonded to one Os2- and five I1- atoms to form a mixture of edge and corner-sharing LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 1–23°. The La–Os bond length is 2.85 Å. There are a spread of La–I bond distances ranging from 3.24–3.52 Å. In the third La2+ site, La2+ is bonded to one Os2- and five I1- atoms to form a mixture of edge and corner-sharing LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. The La–Os bond length is 2.88 Å. There are four shorter (3.29 Å) and one longer (3.43 Å) La–I bond lengths. Os2- is bonded to six La2+ atoms to form OsLa6 octahedra that share corners with two equivalent IK4La2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded to four equivalent K1+ atoms to form corner-sharing IK4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two La2+ atoms. In the third I1- site, I1- is bonded to four equivalent K1+ and two La2+ atoms to form IK4La2 octahedra that share corners with two equivalent OsLa6 octahedra and corners with four equivalent IK4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent K1+ and three La2+ atoms. In the fifth I1- site, I1- is bonded in a distorted T-shaped geometry to one K1+ and two equivalent La2+ atoms.
DOI: 10.17188/1274070
title: Materials Data on Sm(CrSi)2 by Materials Project

description: Sm(CrSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm3+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Sm–Si bond lengths are 3.04 Å. Cr+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CrSi4 tetrahedra. All Cr–Si bond lengths are 2.41 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Sm3+, four equivalent Cr+2.50+, and one Si4- atom. The Si–Si bond length is 2.55 Å.