cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1199585
title: Materials Data on Bi3B5O12 by Materials Project

description: Bi3B5O12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.41–1.52 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.85 Å. In the second Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.12 Å) and two longer (2.26 Å) Bi–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi3+ atoms.
DOI: 10.17188/1199586
title: Materials Data on MoN by Materials Project

description: MoN crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of one MoN sheet oriented in the (0, 0, 1) direction. Mo3+ is bonded in a 6-coordinate geometry to six equivalent N3- atoms. All Mo–N bond lengths are 2.32 Å. N3- is bonded in a 9-coordinate geometry to six equivalent Mo3+ and three equivalent N3- atoms. All N–N bond lengths are 1.96 Å.
DOI: 10.17188/1199587
title: Materials Data on KBrF4 by Materials Project

description: KBrF4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight equivalent F atoms. All K–F bond lengths are 2.79 Å. Br is bonded in a square co-planar geometry to four equivalent F atoms. All Br–F bond lengths are 1.94 Å. F is bonded in a trigonal planar geometry to two equivalent K and one Br atom.
DOI: 10.17188/1199588
title: Materials Data on Er(IO3)3 by Materials Project

description: Er(IO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Er(IO3)3 sheet oriented in the (-1, 0, 2) direction. Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.28–2.41 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.86 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Er3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Er3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and one I5+ atom. The O–I bond length is 1.84 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 5-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms.
DOI: 10.17188/1199589
title: Materials Data on GeBi2O5 by Materials Project

description: Bi2GeO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ge4+ is bonded to five O2- atoms to form distorted corner-sharing GeO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.75–2.03 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.76 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.88 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ge4+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ge4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ge4+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ge4+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra.
DOI: 10.17188/1199590
title: Materials Data on Rb3Mn2Cl7 by Materials Project

description: Rb3Mn2Cl7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.28–3.62 Å. In the second Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with four equivalent RbCl12 cuboctahedra, faces with four equivalent RbCl12 cuboctahedra, and faces with eight equivalent MnCl6 octahedra. There are eight shorter (3.60 Å) and four longer (3.61 Å) Rb–Cl bond lengths. Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with five equivalent MnCl6 octahedra and faces with four equivalent RbCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–Cl bond distances ranging from 2.50–2.60 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Rb1+ and two equivalent Mn2+ atoms to form a mixture of distorted edge, face, and corner-sharing ClRb4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second Cl1- site, Cl1- is bonded to five equivalent Rb1+ and one Mn2+ atom to form distorted ClRb5Mn octahedra that share corners with sixteen ClRb4Mn2 octahedra, edges with eight equivalent ClRb5Mn octahedra, and faces with four equivalent ClRb4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 8–55°. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1199591
title: Materials Data on Ag2BiO3 by Materials Project

description: Ag2BiO3 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are two inequivalent Ag+1.50+ sites. In the first Ag+1.50+ site, Ag+1.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.24–2.31 Å. In the second Ag+1.50+ site, Ag+1.50+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.14 Å) and one longer (2.15 Å) Ag–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Bi–O bond distances ranging from 2.16–2.24 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Bi–O bond distances ranging from 2.33–2.36 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ag+1.50+ and two Bi3+ atoms. In the second O2- site, O2- is bonded to two Ag+1.50+ and two Bi3+ atoms to form a mixture of edge and corner-sharing OAg2Bi2 tetrahedra. In the third O2- site, O2- is bonded to two Ag+1.50+ and two Bi3+ atoms to form a mixture of edge and corner-sharing OAg2Bi2 tetrahedra.
DOI: 10.17188/1199592
title: Materials Data on In(IO3)3 by Materials Project

description: In(IO3)3 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three In(IO3)3 sheets oriented in the (0, 0, 1) direction. In3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.18 Å) and three longer (2.20 Å) In–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one I5+ atom. The O–I bond length is 1.86 Å. I5+ is bonded in a 4-coordinate geometry to three O2- atoms.
DOI: 10.17188/1199593
title: Materials Data on Ge3(BiO3)4 by Materials Project

description: Bi4Ge3O12 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Ge4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ge–O bond lengths are 1.78 Å. Bi3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.22 Å) and three longer (2.61 Å) Bi–O bond lengths. O2- is bonded in a 3-coordinate geometry to one Ge4+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1199594
title: Materials Data on KIO4 by Materials Project

description: KIO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight equivalent O atoms. There are four shorter (2.86 Å) and four longer (2.91 Å) K–O bond lengths. O is bonded in a 3-coordinate geometry to two equivalent K and one I atom. The O–I bond length is 1.80 Å. I is bonded in a tetrahedral geometry to four equivalent O atoms.
DOI: 10.17188/1199595
title: Materials Data on SiCl2O by Materials Project

description: SiOCl2 is BCT5-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hexachlorocyclotrisiloxane molecules. there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two O2- and two Cl1- atoms to form corner-sharing SiCl2O2 tetrahedra. Both Si–O bond lengths are 1.64 Å. Both Si–Cl bond lengths are 2.03 Å. In the second Si4+ site, Si4+ is bonded to two O2- and two Cl1- atoms to form corner-sharing SiCl2O2 tetrahedra. Both Si–O bond lengths are 1.64 Å. Both Si–Cl bond lengths are 2.03 Å. In the third Si4+ site, Si4+ is bonded to two O2- and two Cl1- atoms to form corner-sharing SiCl2O2 tetrahedra. Both Si–O bond lengths are 1.64 Å. Both Si–Cl bond lengths are 2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.
DOI: 10.17188/1199596
title: Materials Data on CuHgSCl by Materials Project

description: CuHgSCl crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two equivalent S2- and two Cl1- atoms to form corner-sharing CuS2Cl2 tetrahedra. Both Cu–S bond lengths are 2.28 Å. There are one shorter (2.37 Å) and one longer (2.42 Å) Cu–Cl bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to two equivalent S2- and one Cl1- atom. Both Cu–S bond lengths are 2.25 Å. The Cu–Cl bond length is 2.28 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a rectangular see-saw-like geometry to two S2- and two equivalent Cl1- atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Hg–S bond lengths. Both Hg–Cl bond lengths are 3.06 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two S2- and two equivalent Cl1- atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Hg–S bond lengths. Both Hg–Cl bond lengths are 3.04 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+ and two Hg2+ atoms to form SCu2Hg2 tetrahedra that share corners with two equivalent SCu2Hg2 tetrahedra, corners with four equivalent ClCu2Hg2 tetrahedra, and corners with two equivalent SCu2Hg2 trigonal pyramids. In the second S2- site, S2- is bonded to two equivalent Cu1+ and two Hg2+ atoms to form SCu2Hg2 trigonal pyramids that share corners with two equivalent SCu2Hg2 tetrahedra, corners with four equivalent ClCu2Hg2 tetrahedra, and corners with two equivalent SCu2Hg2 trigonal pyramids. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two Cu1+ and two equivalent Hg2+ atoms to form distorted ClCu2Hg2 tetrahedra that share corners with two equivalent ClCu2Hg2 tetrahedra, corners with four equivalent SCu2Hg2 tetrahedra, and corners with four equivalent SCu2Hg2 trigonal pyramids. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cu1+ and two equivalent Hg2+ atoms.
DOI: 10.17188/1199597
title: Materials Data on XeN2(OF4)2 by Materials Project

description: XeF8(NO)2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight nitroxyl molecules and four XeF8 clusters. In each XeF8 cluster, Xe is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Xe–F bond distances ranging from 2.05–2.31 Å. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom.
DOI: 10.17188/1199598
title: Materials Data on AsSe6IF6 by Materials Project

description: (Se)4AsSe2IF6 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of eight selenium molecules and one AsSe2IF6 ribbon oriented in the (2, 0, 1) direction. In the AsSe2IF6 ribbon, As5+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.77 Å) and four longer (1.78 Å) As–F bond length. Se+0.33+ is bonded in a single-bond geometry to one I1- atom. The Se–I bond length is 2.76 Å. I1- is bonded in a 6-coordinate geometry to two equivalent Se+0.33+ and four F1- atoms. There are two shorter (3.56 Å) and two longer (3.68 Å) I–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom.
DOI: 10.17188/1199599
title: Materials Data on KBa4Bi3O by Materials Project

description: KBa4Bi3O crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. K is bonded in a square co-planar geometry to four equivalent Bi atoms. All K–Bi bond lengths are 3.64 Å. Ba is bonded in a single-bond geometry to five Bi and one O atom. There are a spread of Ba–Bi bond distances ranging from 3.66–3.92 Å. The Ba–O bond length is 2.57 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to two equivalent K, six equivalent Ba, and one Bi atom. The Bi–Bi bond length is 3.11 Å. In the second Bi site, Bi is bonded in a 10-coordinate geometry to eight equivalent Ba atoms. O is bonded in a tetrahedral geometry to four equivalent Ba atoms.
DOI: 10.17188/1199600
title: Materials Data on KBiP2S7 by Materials Project

description: KBiP2S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.38–3.70 Å. Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.82–3.41 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.03–2.15 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.14 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Bi3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one K1+, one Bi3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Bi3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Bi3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Bi3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Bi3+ and one P5+ atom.
DOI: 10.17188/1199601
title: Materials Data on SbPCl8O by Materials Project

description: SbPOCl8 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four SbPOCl8 clusters. Sb5+ is bonded to one O2- and five Cl1- atoms to form SbCl5O octahedra that share a cornercorner with one PCl3O tetrahedra. The Sb–O bond length is 2.27 Å. There are a spread of Sb–Cl bond distances ranging from 2.36–2.40 Å. P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one SbCl5O octahedra. The corner-sharing octahedral tilt angles are 37°. The P–O bond length is 1.50 Å. All P–Cl bond lengths are 1.98 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1199602
title: Materials Data on AsSe3(ClF2)3 by Materials Project

description: SeAsF6SeClSeCl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four chloroselenurane molecules, four selenium molecules, four selenium dichloride molecules, and four AsF6 clusters. In each AsF6 cluster, As3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom.
DOI: 10.17188/1199603
title: Materials Data on CsSbClF3 by Materials Project

description: CsSbClF3 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to four equivalent Cl1- and six F1- atoms. All Cs–Cl bond lengths are 3.73 Å. There are two shorter (3.12 Å) and four longer (3.19 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent Cl1- and eight F1- atoms. All Cs–Cl bond lengths are 3.67 Å. There are four shorter (3.20 Å) and four longer (3.62 Å) Cs–F bond lengths. Sb3+ is bonded in a 5-coordinate geometry to two equivalent Cl1- and three F1- atoms. Both Sb–Cl bond lengths are 2.93 Å. There is one shorter (1.97 Å) and two longer (2.01 Å) Sb–F bond length. Cl1- is bonded to four Cs1+, two equivalent Sb3+, and two equivalent F1- atoms to form a mixture of distorted edge, face, and corner-sharing ClCs4Sb2F2 hexagonal bipyramids. Both Cl–F bond lengths are 3.23 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Cs1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+, one Sb3+, and two equivalent Cl1- atoms.
DOI: 10.17188/1199604
title: Materials Data on SmAl2 by Materials Project

description: Al2Sm is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to four equivalent Sm and twelve equivalent Al atoms. All Sm–Sm bond lengths are 3.45 Å. All Sm–Al bond lengths are 3.31 Å. Al is bonded to six equivalent Sm and six equivalent Al atoms to form a mixture of edge, corner, and face-sharing AlSm6Al6 cuboctahedra. All Al–Al bond lengths are 2.82 Å.