cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1204499
title: Materials Data on ScFeSi2 by Materials Project

description: ScFeSi2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to four Fe and eight Si atoms. There are two shorter (2.97 Å) and two longer (3.02 Å) Sc–Fe bond lengths. There are a spread of Sc–Si bond distances ranging from 2.76–2.90 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to four Fe and seven Si atoms. There are two shorter (3.00 Å) and two longer (3.01 Å) Sc–Fe bond lengths. There are a spread of Sc–Si bond distances ranging from 2.69–2.83 Å. In the third Sc site, Sc is bonded in a 8-coordinate geometry to four Fe and eight Si atoms. There are two shorter (2.92 Å) and two longer (2.99 Å) Sc–Fe bond lengths. There are a spread of Sc–Si bond distances ranging from 2.75–2.88 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to four Sc and six Si atoms. There are a spread of Fe–Si bond distances ranging from 2.31–2.49 Å. In the second Fe site, Fe is bonded to four Sc, two equivalent Fe, and six Si atoms to form a mixture of distorted corner, edge, and face-sharing FeSc4Fe2Si6 cuboctahedra. Both Fe–Fe bond lengths are 2.53 Å. There are a spread of Fe–Si bond distances ranging from 2.42–2.47 Å. In the third Fe site, Fe is bonded to four Sc, two equivalent Fe, and six Si atoms to form a mixture of distorted corner, edge, and face-sharing FeSc4Fe2Si6 cuboctahedra. Both Fe–Fe bond lengths are 2.53 Å. There are four shorter (2.42 Å) and two longer (2.48 Å) Fe–Si bond lengths. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to six Sc, two equivalent Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.53 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to four Sc, two equivalent Fe, and two equivalent Si atoms. There are one shorter (2.50 Å) and one longer (2.57 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to three Sc and four Fe atoms. In the fourth Si site, Si is bonded in a 7-coordinate geometry to three Sc, three Fe, and one Si atom. The Si–Si bond length is 2.37 Å. In the fifth Si site, Si is bonded in a 12-coordinate geometry to four Sc and four Fe atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three equivalent Sc, three Fe, and one Si atom.
DOI: 10.17188/1204500
title: Materials Data on K2GaSb2 by Materials Project

description: K2GaSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+2.50- atoms. There are a spread of K–Sb bond distances ranging from 3.68–3.98 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+2.50- atoms. There are a spread of K–Sb bond distances ranging from 3.54–4.01 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three Sb+2.50- atoms. There are one shorter (2.61 Å) and two longer (2.62 Å) Ga–Sb bond lengths. In the second Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three Sb+2.50- atoms. There are a spread of Ga–Sb bond distances ranging from 2.63–2.67 Å. There are four inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 1-coordinate geometry to six K1+, one Ga3+, and one Sb+2.50- atom. The Sb–Sb bond length is 2.89 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to six K1+, one Ga3+, and one Sb+2.50- atom. In the third Sb+2.50- site, Sb+2.50- is bonded in a 2-coordinate geometry to six K1+ and two Ga3+ atoms. In the fourth Sb+2.50- site, Sb+2.50- is bonded in a 2-coordinate geometry to six K1+ and two Ga3+ atoms.
DOI: 10.17188/1204509
title: Materials Data on C3S8 by Materials Project

description: C3S8 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two [1,3]dithiolo[4,5-f]pentathiepine-7-thione molecules. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted bent 120 degrees geometry to one C4+ and two S+1.50- atoms. The C–C bond length is 1.37 Å. There is one shorter (1.74 Å) and one longer (1.76 Å) C–S bond length. In the second C4+ site, C4+ is bonded in a distorted bent 120 degrees geometry to one C4+ and two S+1.50- atoms. There is one shorter (1.74 Å) and one longer (1.76 Å) C–S bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three S+1.50- atoms. There is one shorter (1.65 Å) and two longer (1.75 Å) C–S bond length. There are eight inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a distorted water-like geometry to one C4+ and one S+1.50- atom. The S–S bond length is 2.07 Å. In the second S+1.50- site, S+1.50- is bonded in a distorted water-like geometry to two S+1.50- atoms. The S–S bond length is 2.07 Å. In the third S+1.50- site, S+1.50- is bonded in a water-like geometry to two S+1.50- atoms. The S–S bond length is 2.07 Å. In the fourth S+1.50- site, S+1.50- is bonded in a water-like geometry to two S+1.50- atoms. The S–S bond length is 2.07 Å. In the fifth S+1.50- site, S+1.50- is bonded in a distorted water-like geometry to one C4+ and one S+1.50- atom. In the sixth S+1.50- site, S+1.50- is bonded in a water-like geometry to two C4+ atoms. In the seventh S+1.50- site, S+1.50- is bonded in a water-like geometry to two C4+ atoms. In the eighth S+1.50- site, S+1.50- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1204510
title: Materials Data on LiMg2Ge by Materials Project

description: LiMg2Ge is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Li–Mg bond lengths are 2.92 Å. Mg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ge atoms. All Mg–Ge bond lengths are 2.92 Å. Ge is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1204511
title: Materials Data on Li2GePd by Materials Project

description: Li2PdGe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Ge atoms. All Li–Pd bond lengths are 2.62 Å. All Li–Ge bond lengths are 2.62 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Li atoms. Ge is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.17188/1204512
title: Materials Data on Ni19Ge12 by Materials Project

description: Ni19Ge12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are ten inequivalent Ni sites. In the first Ni site, Ni is bonded in a 5-coordinate geometry to six Ni and five Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.56–2.67 Å. There are three shorter (2.36 Å) and two longer (2.50 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 5-coordinate geometry to six Ni and five Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.55–2.64 Å. There are a spread of Ni–Ge bond distances ranging from 2.36–2.57 Å. In the third Ni site, Ni is bonded in a 5-coordinate geometry to six Ni and five Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.56–2.67 Å. There are a spread of Ni–Ge bond distances ranging from 2.35–2.53 Å. In the fourth Ni site, Ni is bonded in a 5-coordinate geometry to six Ni and five Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.57–2.66 Å. There are a spread of Ni–Ge bond distances ranging from 2.35–2.54 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to six Ni and six Ge atoms. Both Ni–Ni bond lengths are 2.53 Å. There are a spread of Ni–Ge bond distances ranging from 2.41–2.86 Å. In the sixth Ni site, Ni is bonded in a 11-coordinate geometry to five Ni and six Ge atoms. The Ni–Ni bond length is 2.49 Å. There are a spread of Ni–Ge bond distances ranging from 2.43–2.78 Å. In the seventh Ni site, Ni is bonded in a 11-coordinate geometry to five Ni and six Ge atoms. The Ni–Ni bond length is 2.53 Å. There are a spread of Ni–Ge bond distances ranging from 2.37–2.86 Å. In the eighth Ni site, Ni is bonded to six Ni and six Ge atoms to form a mixture of distorted corner, edge, and face-sharing NiNi6Ge6 cuboctahedra. There are a spread of Ni–Ge bond distances ranging from 2.46–2.81 Å. In the ninth Ni site, Ni is bonded to six Ni and six Ge atoms to form a mixture of distorted corner, edge, and face-sharing NiNi6Ge6 cuboctahedra. There are one shorter (2.53 Å) and one longer (2.54 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.42–2.89 Å. In the tenth Ni site, Ni is bonded in a 11-coordinate geometry to five Ni and six Ge atoms. The Ni–Ni bond length is 2.49 Å. There are a spread of Ni–Ge bond distances ranging from 2.42–2.90 Å. There are seven inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to ten Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Ni atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to nine Ni atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to nine Ni atoms. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to eight Ni atoms. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to nine Ni atoms. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to nine Ni atoms.
DOI: 10.17188/1204513
title: Materials Data on TlBi by Materials Project

description: TlBi is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tl is bonded in a body-centered cubic geometry to eight equivalent Bi atoms. All Tl–Bi bond lengths are 3.46 Å. Bi is bonded in a body-centered cubic geometry to eight equivalent Tl atoms.
DOI: 10.17188/1204514
title: Materials Data on ThZr2H7 by Materials Project

description: ThZr2H7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Th is bonded in an octahedral geometry to six equivalent H atoms. All Th–H bond lengths are 2.32 Å. Zr is bonded in a body-centered cubic geometry to eight H atoms. All Zr–H bond lengths are 2.03 Å. There are two inequivalent H sites. In the first H site, H is bonded in a trigonal planar geometry to one Th and two equivalent Zr atoms. In the second H site, H is bonded to four equivalent Zr atoms to form corner-sharing HZr4 tetrahedra.
DOI: 10.17188/1204515
title: Materials Data on GeCl4 by Materials Project

description: GeCl4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four germanium tetrachloride molecules. Ge4+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are one shorter (2.13 Å) and three longer (2.14 Å) Ge–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ge4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ge4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ge4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ge4+ atom.
DOI: 10.17188/1204516
title: Materials Data on Ba3P4O13 by Materials Project

description: Ba3P4O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.95 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.97 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.79 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.67 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom.
DOI: 10.17188/1204517
title: Materials Data on CsH3O2 by Materials Project

description: CsH3O2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cs1+ is bonded to twelve H1+ atoms to form a mixture of distorted edge, face, and corner-sharing CsH12 cuboctahedra. There are eight shorter (3.04 Å) and four longer (3.10 Å) Cs–H bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to four equivalent Cs1+ and two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. In the second H1+ site, H1+ is bonded in a linear geometry to four equivalent Cs1+ and two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. O2- is bonded in a trigonal planar geometry to three H1+ atoms.
DOI: 10.17188/1204518
title: Materials Data on Rb2BeF4 by Materials Project

description: Rb2BeF4 crystallizes in the orthorhombic Pna2_1 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 F1- atoms. There are a spread of Rb–F bond distances ranging from 2.83–3.21 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.92–3.22 Å. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.56–1.58 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to five Rb1+ and one Be2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to five Rb1+ and one Be2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to four Rb1+ and one Be2+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to five Rb1+ and one Be2+ atom.
DOI: 10.17188/1204519
title: Materials Data on MgB9N by Materials Project

description: MgNB9 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded in a 3-coordinate geometry to nine equivalent B+0.33- atoms. There are three shorter (2.53 Å) and six longer (2.81 Å) Mg–B bond lengths. There are three inequivalent B+0.33- sites. In the first B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three equivalent Mg2+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.70–1.77 Å. In the second B+0.33- site, B+0.33- is bonded in a single-bond geometry to three equivalent B+0.33- and one N1+ atom. All B–B bond lengths are 1.80 Å. The B–N bond length is 1.53 Å. In the third B+0.33- site, B+0.33- is bonded in a 6-coordinate geometry to six B+0.33- atoms. Both B–B bond lengths are 1.78 Å. N1+ is bonded in a trigonal non-coplanar geometry to three equivalent B+0.33- atoms.
DOI: 10.17188/1204520
title: Materials Data on TiCl4 by Materials Project

description: TiCl4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four titanium tetrachloride molecules. Ti4+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are three shorter (2.18 Å) and one longer (2.19 Å) Ti–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom.
DOI: 10.17188/1204521
title: Materials Data on H2CN2 by Materials Project

description: N(CN)2NH4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules and four cyanamide, cyano- molecules.
DOI: 10.17188/1204522
title: Materials Data on Be2Te7Cl6 by Materials Project

description: (BeTeCl3)2(Te)5 crystallizes in the orthorhombic Pnnm space group. The structure is one-dimensional and consists of ten tellurium molecules and two BeTeCl3 ribbons oriented in the (1, 0, 0) direction. In each BeTeCl3 ribbon, Be2+ is bonded to four Cl1- atoms to form edge-sharing BeCl4 tetrahedra. There are two shorter (2.00 Å) and two longer (2.07 Å) Be–Cl bond lengths. Te+0.29+ is bonded in a water-like geometry to two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.07 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Be2+ and one Te+0.29+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Be2+ atoms.
DOI: 10.17188/1204523
title: Materials Data on Bi2Te7Cl8 by Materials Project

description: (BiTeCl4)2(Te)5 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of ten tellurium molecules and one BiTeCl4 ribbon oriented in the (1, 0, 0) direction. In the BiTeCl4 ribbon, there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.53–3.42 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.56–3.37 Å. There are two inequivalent Te+0.29+ sites. In the first Te+0.29+ site, Te+0.29+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.26 Å. In the second Te+0.29+ site, Te+0.29+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 2.89 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Bi3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two Bi3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Bi3+ and one Te+0.29+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Bi3+ atoms. In the eighth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Bi3+ and one Te+0.29+ atom.
DOI: 10.17188/1204524
title: Materials Data on PdSCl by Materials Project

description: PdSCl is alpha U structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two PdSCl clusters. there are four inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to two S1- and two Cl1- atoms. Both Pd–S bond lengths are 2.31 Å. There are one shorter (2.41 Å) and one longer (2.42 Å) Pd–Cl bond lengths. In the second Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to two S1- and two Cl1- atoms. Both Pd–S bond lengths are 2.31 Å. There are one shorter (2.41 Å) and one longer (2.42 Å) Pd–Cl bond lengths. In the third Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to two equivalent S1- and two equivalent Cl1- atoms. Both Pd–S bond lengths are 2.31 Å. Both Pd–Cl bond lengths are 2.41 Å. In the fourth Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to two equivalent S1- and two equivalent Cl1- atoms. Both Pd–S bond lengths are 2.31 Å. Both Pd–Cl bond lengths are 2.42 Å. There are three inequivalent S1- sites. In the first S1- site, S1- is bonded in a 2-coordinate geometry to two Pd2+ and one S1- atom. The S–S bond length is 2.14 Å. In the second S1- site, S1- is bonded in a 2-coordinate geometry to two Pd2+ and one S1- atom. In the third S1- site, S1- is bonded in a 2-coordinate geometry to two Pd2+ and one S1- atom. The S–S bond length is 2.13 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Pd2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Pd2+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Pd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Pd2+ atoms.
DOI: 10.17188/1204525
title: Materials Data on Rb2TbF6 by Materials Project

description: Rb2TbF6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.90–3.39 Å. Tb4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.26–2.35 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Tb4+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one Tb4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one Tb4+ atom.