cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1283567
title: Materials Data on Os5(CO)16 by Materials Project

description: (Os(CO)3)4Os(CO)4 crystallizes in the trigonal P3_121 space group. The structure is zero-dimensional and consists of twelve Os(CO)3 clusters and three Os(CO)4 clusters. In each Os(CO)3 cluster, Os+1.60- is bonded in a distorted T-shaped geometry to three C+2.50+ atoms. There is one shorter (1.89 Å) and two longer (1.90 Å) Os–C bond length. There are three inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In each Os(CO)4 cluster, Os+1.60- is bonded in a see-saw-like geometry to four C+2.50+ atoms. There is two shorter (1.94 Å) and two longer (1.98 Å) Os–C bond length. There are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a distorted single-bond geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom.
DOI: 10.17188/1283568
title: Materials Data on Yb7Cl15 by Materials Project

description: Yb7Cl15 is Baddeleyite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Yb+2.14+ sites. In the first Yb+2.14+ site, Yb+2.14+ is bonded to seven Cl1- atoms to form a mixture of distorted corner and edge-sharing YbCl7 pentagonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.75–2.88 Å. In the second Yb+2.14+ site, Yb+2.14+ is bonded to seven Cl1- atoms to form a mixture of distorted corner and edge-sharing YbCl7 pentagonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.75–2.99 Å. In the third Yb+2.14+ site, Yb+2.14+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Yb–Cl bond distances ranging from 2.73–2.87 Å. In the fourth Yb+2.14+ site, Yb+2.14+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Yb–Cl bond distances ranging from 2.71–3.06 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Yb+2.14+ atoms to form a mixture of distorted corner and edge-sharing ClYb4 tetrahedra. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Yb+2.14+ atoms. In the third Cl1- site, Cl1- is bonded to four Yb+2.14+ atoms to form a mixture of distorted corner and edge-sharing ClYb4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Yb+2.14+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Yb+2.14+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Yb+2.14+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Yb+2.14+ atoms. In the eighth Cl1- site, Cl1- is bonded to four Yb+2.14+ atoms to form a mixture of distorted corner and edge-sharing ClYb4 tetrahedra.
DOI: 10.17188/1283569
title: Materials Data on TaTe4 by Materials Project

description: TaTe4 crystallizes in the tetragonal P4/ncc space group. The structure is one-dimensional and consists of four TaTe4 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Te+1.25- atoms. There are a spread of Ta–Te bond distances ranging from 2.82–3.00 Å. In the second Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Te+1.25- atoms. There are four shorter (2.91 Å) and four longer (2.93 Å) Ta–Te bond lengths. There are three inequivalent Te+1.25- sites. In the first Te+1.25- site, Te+1.25- is bonded in a 3-coordinate geometry to two Ta5+ atoms. In the second Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two equivalent Ta5+ atoms. In the third Te+1.25- site, Te+1.25- is bonded in a 3-coordinate geometry to two Ta5+ atoms.
DOI: 10.17188/1283571
title: Materials Data on Sm5Br11 by Materials Project

description: Sm5Br11 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Sm+2.20+ sites. In the first Sm+2.20+ site, Sm+2.20+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.97–3.11 Å. In the second Sm+2.20+ site, Sm+2.20+ is bonded in a 7-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.95–3.65 Å. In the third Sm+2.20+ site, Sm+2.20+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.90–3.11 Å. In the fourth Sm+2.20+ site, Sm+2.20+ is bonded in a 7-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.95–3.62 Å. In the fifth Sm+2.20+ site, Sm+2.20+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.91–3.14 Å. In the sixth Sm+2.20+ site, Sm+2.20+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.97–3.09 Å. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four Sm+2.20+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 trigonal pyramids. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to four Sm+2.20+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sm+2.20+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.20+ atoms. In the fifth Br1- site, Br1- is bonded to four Sm+2.20+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra. In the sixth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to four Sm+2.20+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.20+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.20+ atoms. In the ninth Br1- site, Br1- is bonded to four Sm+2.20+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra. In the tenth Br1- site, Br1- is bonded to four Sm+2.20+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 trigonal pyramids. In the eleventh Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sm+2.20+ atoms. In the twelfth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.20+ atoms.
DOI: 10.17188/1283572
title: Materials Data on Er2Fe3Si5 by Materials Project

description: Er2Fe3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Er3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Er–Si bond distances ranging from 2.72–3.03 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six Si+2.40- atoms to form a mixture of distorted corner, edge, and face-sharing FeSi6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–Si bond distances ranging from 2.34–2.40 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.32 Å) and two longer (2.57 Å) Fe–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Er3+ and four equivalent Fe2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Er3+, three Fe2+, and four Si+2.40- atoms. There are two shorter (2.47 Å) and two longer (2.71 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to three equivalent Er3+, four Fe2+, and two equivalent Si+2.40- atoms.
DOI: 10.17188/1283573
title: Materials Data on Re2C9S3O8 by Materials Project

description: Re2CS3(CO)8 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of sixteen formaldehyde molecules and one Re2CS3 cluster. In the Re2CS3 cluster, there are two inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded in a 2-coordinate geometry to two equivalent S2- atoms. There are one shorter (2.55 Å) and one longer (2.57 Å) Re–S bond lengths. In the second Re5+ site, Re5+ is bonded in a 2-coordinate geometry to two S2- atoms. Both Re–S bond lengths are 2.53 Å. C+1.33+ is bonded in a trigonal planar geometry to three S2- atoms. There is two shorter (1.69 Å) and one longer (1.76 Å) C–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Re5+ and one C+1.33+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Re5+ and one C+1.33+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one Re5+ and one C+1.33+ atom.
DOI: 10.17188/1283574
title: Materials Data on Ru3C10(NO6)2 by Materials Project

description: Ru(RuON)2(CO)10 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of forty formaldehyde molecules, four ruthenium molecules, and four RuON clusters. In each RuON cluster, there are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded in a 2-coordinate geometry to two N3- atoms. Both Ru–N bond lengths are 2.08 Å. In the second Ru2+ site, Ru2+ is bonded in a 2-coordinate geometry to two N3- atoms. There are one shorter (2.07 Å) and one longer (2.09 Å) Ru–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ru2+ and one O2- atom. The N–O bond length is 1.21 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ru2+ and one O2- atom. The N–O bond length is 1.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1283579
title: Materials Data on Tm7Cl15 by Materials Project

description: Tm7Cl15 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Tm–Cl bond distances ranging from 2.64–3.17 Å. In the second Tm site, Tm is bonded to seven Cl atoms to form a mixture of distorted edge and corner-sharing TmCl7 pentagonal bipyramids. There are a spread of Tm–Cl bond distances ranging from 2.66–2.87 Å. In the third Tm site, Tm is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Tm–Cl bond distances ranging from 2.61–2.91 Å. In the fourth Tm site, Tm is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Tm–Cl bond distances ranging from 2.59–3.18 Å. There are eight inequivalent Cl sites. In the first Cl site, Cl is bonded in a trigonal planar geometry to three Tm atoms. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two equivalent Tm atoms. In the third Cl site, Cl is bonded to four Tm atoms to form a mixture of distorted edge and corner-sharing ClTm4 tetrahedra. In the fourth Cl site, Cl is bonded in a 3-coordinate geometry to three Tm atoms. In the fifth Cl site, Cl is bonded in a 4-coordinate geometry to four Tm atoms. In the sixth Cl site, Cl is bonded to four Tm atoms to form distorted edge-sharing ClTm4 trigonal pyramids. In the seventh Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three equivalent Tm atoms. In the eighth Cl site, Cl is bonded in a 3-coordinate geometry to three Tm atoms.
DOI: 10.17188/1283580
title: Materials Data on Gd3Co29(Si2B5)2 by Materials Project

description: CoGd3Co28(B5Si2)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional and consists of two cobalt molecules and one Gd3Co28(B5Si2)2 framework. In the Gd3Co28(B5Si2)2 framework, there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Gd–Si bond lengths are 3.20 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to four equivalent Si4- atoms. All Gd–Si bond lengths are 3.25 Å. There are six inequivalent Co+1.28+ sites. In the first Co+1.28+ site, Co+1.28+ is bonded in a square co-planar geometry to four B3- atoms. There are a spread of Co–B bond distances ranging from 2.06–2.10 Å. In the second Co+1.28+ site, Co+1.28+ is bonded in a distorted single-bond geometry to one B3- and three equivalent Si4- atoms. The Co–B bond length is 1.91 Å. There are one shorter (2.38 Å) and two longer (2.42 Å) Co–Si bond lengths. In the third Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.04–2.13 Å. The Co–Si bond length is 2.33 Å. In the fourth Co+1.28+ site, Co+1.28+ is bonded in a distorted bent 150 degrees geometry to two B3- and two equivalent Si4- atoms. Both Co–B bond lengths are 2.14 Å. Both Co–Si bond lengths are 2.68 Å. In the fifth Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.07–2.11 Å. The Co–Si bond length is 2.35 Å. In the sixth Co+1.28+ site, Co+1.28+ is bonded in a distorted T-shaped geometry to three B3- and one Si4- atom. There are one shorter (2.08 Å) and two longer (2.13 Å) Co–B bond lengths. The Co–Si bond length is 2.54 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.03 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 1.97 Å. In the third B3- site, B3- is bonded in a 7-coordinate geometry to seven Co+1.28+ atoms. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. Si4- is bonded in a 12-coordinate geometry to three Gd3+ and nine Co+1.28+ atoms.
DOI: 10.17188/1283581
title: Materials Data on Tl2Cl3 by Materials Project

description: TlTlCl3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of thirty-two thallium molecules and two TlCl3 ribbons oriented in the (1, 0, 0) direction. In each TlCl3 ribbon, there are five inequivalent Tl sites. In the first Tl site, Tl is bonded in a 2-coordinate geometry to five Cl atoms. There are a spread of Tl–Cl bond distances ranging from 3.14–3.30 Å. In the second Tl site, Tl is bonded in an octahedral geometry to six Cl atoms. There are a spread of Tl–Cl bond distances ranging from 2.58–2.71 Å. In the third Tl site, Tl is bonded in a 1-coordinate geometry to one Cl atom. The Tl–Cl bond length is 3.12 Å. In the fourth Tl site, Tl is bonded in an octahedral geometry to six Cl atoms. There are a spread of Tl–Cl bond distances ranging from 2.61–2.69 Å. In the fifth Tl site, Tl is bonded in an octahedral geometry to six Cl atoms. There are a spread of Tl–Cl bond distances ranging from 2.55–2.74 Å. There are fifteen inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to one Tl atom. In the second Cl site, Cl is bonded in a single-bond geometry to two Tl atoms. In the third Cl site, Cl is bonded in a single-bond geometry to three Tl atoms. In the fourth Cl site, Cl is bonded in a distorted single-bond geometry to two Tl atoms. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Tl atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Tl atom. In the seventh Cl site, Cl is bonded in a 3-coordinate geometry to three Tl atoms. In the eighth Cl site, Cl is bonded in a distorted single-bond geometry to one Tl atom. In the ninth Cl site, Cl is bonded in a single-bond geometry to one Tl atom. In the tenth Cl site, Cl is bonded in a linear geometry to two Tl atoms. In the eleventh Cl site, Cl is bonded in a single-bond geometry to one Tl atom. In the twelfth Cl site, Cl is bonded in a single-bond geometry to one Tl atom. In the thirteenth Cl site, Cl is bonded in a single-bond geometry to three Tl atoms. In the fourteenth Cl site, Cl is bonded in a single-bond geometry to one Tl atom. In the fifteenth Cl site, Cl is bonded in a single-bond geometry to one Tl atom.
DOI: 10.17188/1283583
title: Materials Data on Sr3Pr2(BO3)4 by Materials Project

description: Sr3Pr2(BO3)4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.06 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.85 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.86 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.80 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.65 Å. There are four inequivalent B3+ sites. In the first 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 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. 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 1.37–1.40 Å. In the fourth 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 1.38–1.40 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Pr3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pr3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Pr3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Pr3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, two Pr3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Pr3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, three Pr3+, and one B3+ atom. In the eighth O2- site, O2- is bonded to three Sr2+ and one B3+ atom to form distorted corner-sharing OSr3B tetrahedra. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Pr3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Pr3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Pr3+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Pr3+, and one B3+ atom.
DOI: 10.17188/1283584
title: Materials Data on Mo3N2Cl11 by Materials Project

description: Mo3N2Cl11 crystallizes in the orthorhombic Pca2_1 space group. The structure is one-dimensional and consists of two Mo3N2Cl11 ribbons oriented in the (0, 1, 0) direction. there are three inequivalent Mo+5.67+ sites. In the first Mo+5.67+ site, Mo+5.67+ is bonded in a 1-coordinate geometry to one N3- and five Cl1- atoms. The Mo–N bond length is 1.71 Å. There are a spread of Mo–Cl bond distances ranging from 2.27–2.96 Å. In the second Mo+5.67+ site, Mo+5.67+ is bonded in a 1-coordinate geometry to one N3- and five Cl1- atoms. The Mo–N bond length is 1.71 Å. There are a spread of Mo–Cl bond distances ranging from 2.27–2.97 Å. In the third Mo+5.67+ site, Mo+5.67+ is bonded in an octahedral geometry to two N3- and four Cl1- atoms. There are one shorter (2.08 Å) and one longer (2.11 Å) Mo–N bond lengths. There are one shorter (2.29 Å) and three longer (2.30 Å) Mo–Cl bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two Mo+5.67+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two Mo+5.67+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.67+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo+5.67+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.67+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Mo+5.67+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.67+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.67+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.67+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.67+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.67+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.67+ atom. In the eleventh Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo+5.67+ atoms.