cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1204010
title: Materials Data on MoBr2 by Materials Project

description: MoBr2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two MoBr2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.62–2.70 Å. In the second Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are one shorter (2.58 Å) and four longer (2.63 Å) Mo–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 11-coordinate geometry to three Mo2+ atoms. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the third Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to two equivalent Mo2+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Mo2+ atom.
DOI: 10.17188/1204011
title: Materials Data on Tl2WCl6 by Materials Project

description: WTl2Cl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. W4+ is bonded to six equivalent Cl1- atoms to form WCl6 octahedra that share faces with eight equivalent TlCl12 cuboctahedra. All W–Cl bond lengths are 2.39 Å. Tl1+ is bonded to twelve equivalent Cl1- atoms to form TlCl12 cuboctahedra that share corners with twelve equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with four equivalent WCl6 octahedra. All Tl–Cl bond lengths are 3.56 Å. Cl1- is bonded in a distorted single-bond geometry to one W4+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1204012
title: Materials Data on CuW3Cl7 by Materials Project

description: W3CuCl7 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. W2+ is bonded to five Cl1- atoms to form edge-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.49–2.52 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Cl1- atoms. All Cu–Cl bond lengths are 2.26 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one W2+ and one Cu1+ atom. In the third Cl1- site, Cl1- is bonded in a 12-coordinate geometry to three equivalent W2+ atoms.
DOI: 10.17188/1204013
title: Materials Data on Bi3ClO4 by Materials Project

description: Bi3O4Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.16 Å. There are one shorter (3.30 Å) and one longer (3.32 Å) Bi–Cl bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.92 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms.
DOI: 10.17188/1204014
title: Materials Data on La3Si3Cl2 by Materials Project

description: La3Si3Cl2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent La2+ sites. In the first La2+ site, La2+ is bonded in a 8-coordinate geometry to four Si+1.33- and four Cl1- atoms. There are two shorter (3.08 Å) and two longer (3.13 Å) La–Si bond lengths. There are a spread of La–Cl bond distances ranging from 2.89–3.04 Å. In the second La2+ site, La2+ is bonded in a 9-coordinate geometry to six Si+1.33- and three equivalent Cl1- atoms. There are a spread of La–Si bond distances ranging from 3.10–3.31 Å. There are two shorter (3.08 Å) and one longer (3.20 Å) La–Cl bond lengths. In the third La2+ site, La2+ is bonded in a 1-coordinate geometry to eight Si+1.33- and one Cl1- atom. There are a spread of La–Si bond distances ranging from 3.14–3.19 Å. The La–Cl bond length is 3.02 Å. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six La2+ and two Si+1.33- atoms. There are one shorter (2.40 Å) and one longer (2.44 Å) Si–Si bond lengths. In the second Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six La2+ and two Si+1.33- atoms. The Si–Si bond length is 2.42 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six La2+ and two Si+1.33- atoms. The Si–Si bond length is 2.39 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La2+ atoms. In the second Cl1- site, Cl1- is bonded to four La2+ atoms to form a mixture of distorted edge and corner-sharing ClLa4 tetrahedra.
DOI: 10.17188/1204016
title: Materials Data on La6Si7Br3 by Materials Project

description: La6Si7Br3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are four inequivalent La+2.50+ sites. In the first La+2.50+ site, La+2.50+ is bonded in a 8-coordinate geometry to six Si+1.71- and two equivalent Br1- atoms. There are four shorter (3.14 Å) and two longer (3.16 Å) La–Si bond lengths. Both La–Br bond lengths are 3.20 Å. In the second La+2.50+ site, La+2.50+ is bonded in a 1-coordinate geometry to eight Si+1.71- and one Br1- atom. There are a spread of La–Si bond distances ranging from 3.13–3.22 Å. The La–Br bond length is 3.15 Å. In the third La+2.50+ site, La+2.50+ is bonded in a 8-coordinate geometry to four Si+1.71- and four Br1- atoms. There are two shorter (3.07 Å) and two longer (3.08 Å) La–Si bond lengths. There are a spread of La–Br bond distances ranging from 3.15–3.22 Å. In the fourth La+2.50+ site, La+2.50+ is bonded to twelve Si+1.71- atoms to form face-sharing LaSi12 cuboctahedra. There are a spread of La–Si bond distances ranging from 3.18–3.24 Å. There are four inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six La+2.50+ and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.43 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six La+2.50+ and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.44 Å. In the third Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six La+2.50+ and two Si+1.71- atoms. The Si–Si bond length is 2.43 Å. In the fourth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six La+2.50+ and three Si+1.71- atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four La+2.50+ atoms to form a mixture of distorted corner and edge-sharing BrLa4 tetrahedra. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four La+2.50+ atoms.
DOI: 10.17188/1204017
title: Materials Data on CaSnAu by Materials Project

description: CaAuSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Ca–Au bond distances ranging from 3.23–3.42 Å. There are a spread of Ca–Sn bond distances ranging from 3.29–3.42 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Ca–Au bond distances ranging from 3.31–3.38 Å. There are a spread of Ca–Sn bond distances ranging from 3.41–3.47 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Ca–Au bond distances ranging from 3.26–3.46 Å. There are a spread of Ca–Sn bond distances ranging from 3.31–3.43 Å. In the fourth Ca site, Ca is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Ca–Au bond distances ranging from 3.20–3.47 Å. There are a spread of Ca–Sn bond distances ranging from 3.28–3.44 Å. In the fifth Ca site, Ca is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Ca–Au bond distances ranging from 3.43–3.53 Å. There are three shorter (3.29 Å) and three longer (3.30 Å) Ca–Sn bond lengths. There are five inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to six Ca and four Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.78–3.04 Å. In the second Au site, Au is bonded in a 10-coordinate geometry to six Ca and four Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.78–2.98 Å. In the third Au site, Au is bonded in a 10-coordinate geometry to six Ca and four Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.78–3.06 Å. In the fourth Au site, Au is bonded in a 10-coordinate geometry to six Ca, one Au, and three Sn atoms. The Au–Au bond length is 3.32 Å. There are one shorter (2.77 Å) and two longer (2.79 Å) Au–Sn bond lengths. In the fifth Au site, Au is bonded in a 10-coordinate geometry to six Ca, one Au, and three Sn atoms. There are one shorter (2.77 Å) and two longer (2.78 Å) Au–Sn bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six Ca and four Au atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six Ca and four Au atoms. In the third Sn site, Sn is bonded in a 3-coordinate geometry to six Ca, three Au, and one Sn atom. The Sn–Sn bond length is 3.01 Å. In the fourth Sn site, Sn is bonded in a 3-coordinate geometry to six Ca, three Au, and one Sn atom. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to six Ca and four Au atoms.
DOI: 10.17188/1204018
title: Materials Data on Tl2MoCl6 by Materials Project

description: MoTl2Cl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mo4+ is bonded to six equivalent Cl1- atoms to form MoCl6 octahedra that share faces with eight equivalent TlCl12 cuboctahedra. All Mo–Cl bond lengths are 2.39 Å. Tl1+ is bonded to twelve equivalent Cl1- atoms to form TlCl12 cuboctahedra that share corners with twelve equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with four equivalent MoCl6 octahedra. All Tl–Cl bond lengths are 3.56 Å. Cl1- is bonded in a distorted single-bond geometry to one Mo4+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1204019
title: Materials Data on Ba2Mg3Si4 by Materials Project

description: Ba2Mg3Si4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to five Mg and nine Si atoms. There are a spread of Ba–Mg bond distances ranging from 3.45–3.83 Å. There are a spread of Ba–Si bond distances ranging from 3.41–3.53 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight Mg and eight Si atoms. There are a spread of Ba–Mg bond distances ranging from 3.60–3.73 Å. There are a spread of Ba–Si bond distances ranging from 3.43–3.58 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to four Ba and four Si atoms to form a mixture of corner, edge, and face-sharing MgBa4Si4 tetrahedra. There are three shorter (2.77 Å) and one longer (2.80 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to five Ba and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.88 Å. In the third Mg site, Mg is bonded to four equivalent Ba and four Si atoms to form a mixture of distorted corner, edge, and face-sharing MgBa4Si4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.78–2.81 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Ba, four Mg, and one Si atom. The Si–Si bond length is 2.44 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five equivalent Ba, two equivalent Mg, and two Si atoms. There are one shorter (2.42 Å) and one longer (2.44 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ba, four Mg, and one Si atom. The Si–Si bond length is 2.50 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four Ba, three Mg, and two Si atoms.
DOI: 10.17188/1204020
title: Materials Data on PrSiPd by Materials Project

description: PrPdSi crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to five Pd and seven Si atoms to form a mixture of distorted edge and face-sharing PrSi7Pd5 cuboctahedra. There are a spread of Pr–Pd bond distances ranging from 3.08–3.49 Å. There are a spread of Pr–Si bond distances ranging from 3.16–3.37 Å. In the second Pr site, Pr is bonded in a 9-coordinate geometry to one Pr, seven Pd, and five Si atoms. The Pr–Pr bond length is 3.53 Å. There are a spread of Pr–Pd bond distances ranging from 3.02–3.47 Å. There are a spread of Pr–Si bond distances ranging from 3.07–3.49 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 5-coordinate geometry to six Pr and three equivalent Si atoms. There are a spread of Pd–Si bond distances ranging from 2.46–2.58 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.47–2.58 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to six Pr, two equivalent Pd, and one Si atom. The Si–Si bond length is 2.38 Å. In the second Si site, Si is bonded in a 4-coordinate geometry to six Pr and four Pd atoms.
DOI: 10.17188/1204021
title: Materials Data on CsNaGe2 by Materials Project

description: CsNaGe2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 8-coordinate geometry to two Na and six Ge atoms. There are one shorter (3.70 Å) and one longer (3.71 Å) Cs–Na bond lengths. There are a spread of Cs–Ge bond distances ranging from 3.78–4.06 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to two Na and seven Ge atoms. There are one shorter (3.67 Å) and one longer (3.76 Å) Cs–Na bond lengths. There are a spread of Cs–Ge bond distances ranging from 3.77–4.14 Å. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 1-coordinate geometry to two Cs and six Ge atoms. There are a spread of Na–Ge bond distances ranging from 2.98–3.37 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to two Cs and seven Ge atoms. There are a spread of Na–Ge bond distances ranging from 3.13–3.35 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to four Cs, three Na, and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.56–2.66 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three Cs, three Na, and three Ge atoms. There are one shorter (2.59 Å) and one longer (2.63 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 1-coordinate geometry to three Cs, three Na, and three Ge atoms. The Ge–Ge bond length is 2.65 Å. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to three Cs, four Na, and three Ge atoms.
DOI: 10.17188/1204022
title: Materials Data on CuSe2Br by Materials Project

description: CuSe2Br crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CuSe2Br ribbons oriented in the (0, 1, 0) direction. Cu3+ is bonded to two Se1- and two equivalent Br1- atoms to form corner-sharing CuSe2Br2 tetrahedra. Both Cu–Se bond lengths are 2.39 Å. Both Cu–Br bond lengths are 2.45 Å. There are two inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a distorted single-bond geometry to one Cu3+ atom. In the second Se1- site, Se1- is bonded in a distorted single-bond geometry to one Cu3+ atom. Br1- is bonded in a water-like geometry to two equivalent Cu3+ atoms.
DOI: 10.17188/1204023
title: Materials Data on RuS3Cl8 by Materials Project

description: RuCl2(SCl2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one rutheniumtetrachlorid molecule and six sulfur dichloride molecules.
DOI: 10.17188/1204024
title: Materials Data on Ca2Si3Ag by Materials Project

description: Ca2AgSi3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Ag and eight Si atoms to form a mixture of face and edge-sharing CaSi8Ag4 cuboctahedra. All Ca–Ag bond lengths are 3.24 Å. All Ca–Si bond lengths are 3.27 Å. In the second Ca site, Ca is bonded to two equivalent Ag and ten Si atoms to form a mixture of face and edge-sharing CaSi10Ag2 cuboctahedra. Both Ca–Ag bond lengths are 3.26 Å. There are a spread of Ca–Si bond distances ranging from 3.17–3.28 Å. Ag is bonded in a 9-coordinate geometry to six Ca and three Si atoms. There are two shorter (2.47 Å) and one longer (2.48 Å) Ag–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Ca, one Ag, and two Si atoms. There are one shorter (2.33 Å) and one longer (2.34 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six Ca, one Ag, and two equivalent Si atoms.
DOI: 10.17188/1204025
title: Materials Data on Sb4S5Cl2 by Materials Project

description: Sb4S5Cl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Sb4S5Cl2 ribbons oriented in the (1, 0, 0) direction. there are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.51 Å) and one longer (2.54 Å) Sb–S bond lengths. In the second Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to two equivalent S2- and two Cl1- atoms. Both Sb–S bond lengths are 2.49 Å. There are one shorter (2.55 Å) and one longer (2.81 Å) Sb–Cl bond lengths. In the third Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to three S2- and one Cl1- atom. There are a spread of Sb–S bond distances ranging from 2.47–2.64 Å. The Sb–Cl bond length is 2.92 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two Sb3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two Sb3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sb3+ atoms.
DOI: 10.17188/1204026
title: Materials Data on Cs3Fe2Cl9 by Materials Project

description: Cs3Fe2Cl9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent FeCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with four equivalent FeCl6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are nine shorter (3.75 Å) and three longer (3.88 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with six equivalent FeCl6 octahedra. There are six shorter (3.70 Å) and six longer (3.75 Å) Cs–Cl bond lengths. Fe3+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one FeCl6 octahedra. There are three shorter (2.29 Å) and three longer (2.57 Å) Fe–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1204028
title: Materials Data on CsBrO4 by Materials Project

description: CsO4Br crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve equivalent O atoms. There are four shorter (3.26 Å) and eight longer (3.46 Å) Cs–O bond lengths. O is bonded in a distorted single-bond geometry to three equivalent Cs and one Br atom. The O–Br bond length is 1.65 Å. Br is bonded in a tetrahedral geometry to four equivalent O atoms.
DOI: 10.17188/1204029
title: Materials Data on Sc7NCl12 by Materials Project

description: Sc7NCl12 is Calaverite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Sc+2.14+ sites. In the first Sc+2.14+ site, Sc+2.14+ is bonded to one N3- and five Cl1- atoms to form a mixture of distorted corner and edge-sharing ScNCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Sc–N bond length is 2.23 Å. There are a spread of Sc–Cl bond distances ranging from 2.53–2.89 Å. In the second Sc+2.14+ site, Sc+2.14+ is bonded to six equivalent Cl1- atoms to form edge-sharing ScCl6 octahedra. All Sc–Cl bond lengths are 2.55 Å. N3- is bonded in an octahedral geometry to six equivalent Sc+2.14+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.14+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Sc+2.14+ atoms.
DOI: 10.17188/1204030
title: Materials Data on Dy(BC)2 by Materials Project

description: DyB2C2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to eight equivalent B and eight equivalent C atoms. All Dy–B bond lengths are 2.74 Å. All Dy–C bond lengths are 2.69 Å. B is bonded in a distorted trigonal planar geometry to four equivalent Dy and three equivalent C atoms. There is one shorter (1.52 Å) and two longer (1.60 Å) B–C bond length. C is bonded in a 3-coordinate geometry to four equivalent Dy and three equivalent B atoms.
DOI: 10.17188/1204031
title: Materials Data on Ta9(CoS3)2 by Materials Project

description: Ta9(CoS3)2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded to two equivalent Co and three S atoms to form a mixture of distorted edge and corner-sharing TaCo2S3 trigonal bipyramids. Both Ta–Co bond lengths are 2.44 Å. There are one shorter (2.39 Å) and two longer (2.52 Å) Ta–S bond lengths. In the second Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Co and three S atoms. Both Ta–Co bond lengths are 2.56 Å. There are one shorter (2.43 Å) and two longer (2.56 Å) Ta–S bond lengths. In the third Ta site, Ta is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Ta–S bond distances ranging from 2.50–2.55 Å. Co is bonded in a 6-coordinate geometry to six Ta atoms. There are three inequivalent S sites. In the first S site, S is bonded in a distorted pentagonal planar geometry to five Ta atoms. In the second S site, S is bonded in a distorted rectangular see-saw-like geometry to four Ta atoms. In the third S site, S is bonded in a 4-coordinate geometry to four Ta atoms.