cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1662257
title: Materials Data on Li3AlF6 by Materials Project

description: Li3AlF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to twelve equivalent F1- atoms to form LiF12 cuboctahedra that share corners with twelve equivalent LiF12 cuboctahedra, faces with six equivalent LiF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent AlF6 octahedra. All Li–F bond lengths are 2.66 Å. In the second Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent AlF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 1.95 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–F bond lengths are 1.81 Å. F1- is bonded in a distorted linear geometry to five Li1+ and one Al3+ atom.
DOI: 10.17188/1662258
title: Materials Data on BaAlW4O7 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1662259
title: Materials Data on Na(TeMo)3 by Materials Project

description: Na(MoTe)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Na is bonded in a trigonal planar geometry to three equivalent Te atoms. All Na–Te bond lengths are 3.09 Å. Mo is bonded in a 10-coordinate geometry to six equivalent Mo and four equivalent Te atoms. There are two shorter (2.66 Å) and four longer (2.77 Å) Mo–Mo bond lengths. There are a spread of Mo–Te bond distances ranging from 2.83–2.89 Å. Te is bonded in a distorted single-bond geometry to one Na and four equivalent Mo atoms.
DOI: 10.17188/1662260
title: Materials Data on Ba(YbSe2)2 by Materials Project

description: Ba(YbSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.19–3.59 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.83–3.05 Å. In the second Yb3+ site, Yb3+ is bonded to six Se2- atoms to form edge-sharing YbSe6 octahedra. There are a spread of Yb–Se bond distances ranging from 2.85–3.18 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three Yb3+, and one Se2- atom. The Se–Se bond length is 2.56 Å. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, four Yb3+, and one Se2- atom. The Se–Se bond length is 3.06 Å. In the third Se2- site, Se2- is bonded to two equivalent Ba2+ and two equivalent Yb3+ atoms to form distorted corner-sharing SeBa2Yb2 tetrahedra. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, three equivalent Yb3+, and two Se2- atoms.
DOI: 10.17188/1662261
title: Materials Data on LaCoO3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1662263
title: Materials Data on CeLuS3 by Materials Project

description: LuCeS3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Lu3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Lu–S bond distances ranging from 2.61–2.70 Å. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.79–3.27 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Lu3+ and three equivalent Ce3+ atoms. In the second S2- site, S2- is bonded to two equivalent Lu3+ and two equivalent Ce3+ atoms to form distorted corner-sharing SCe2Lu2 tetrahedra.
DOI: 10.17188/1662264
title: Materials Data on Ce2Zn(SeO)2 by Materials Project

description: (CeO)2ZnSe2 crystallizes in the orthorhombic Ibam space group. The structure is two-dimensional and consists of two CeO sheets oriented in the (0, 1, 0) direction and two ZnSe2 sheets oriented in the (0, 1, 0) direction. In each CeO sheet, there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.36 Å. In the second Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.36 Å. In the third Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Ce–O bond lengths are 2.35 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In each ZnSe2 sheet, there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing ZnSe4 tetrahedra. There are two shorter (2.50 Å) and two longer (2.53 Å) Zn–Se bond lengths. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form corner-sharing ZnSe4 tetrahedra. There are two shorter (2.50 Å) and two longer (2.51 Å) Zn–Se bond lengths. In the third Zn2+ site, Zn2+ is bonded to four equivalent Se2- atoms to form corner-sharing ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.51 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two Zn2+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Zn2+ atoms. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to two Zn2+ atoms.
DOI: 10.17188/1662265
title: Materials Data on Li3Cr(CoO3)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1662266
title: Materials Data on Na6ReN4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1662268
title: Materials Data on Ca5V3ClO12 by Materials Project

description: Ca5V3O12Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.39 Å) and three longer (2.46 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.48 Å. Both Ca–Cl bond lengths are 3.11 Å. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one V5+ atom. In the second O2- site, O2- is bonded to three Ca2+ and one V5+ atom to form distorted OCa3V tetrahedra that share corners with two equivalent ClCa6 octahedra and edges with two equivalent OCa3V tetrahedra. The corner-sharing octahedral tilt angles are 37°. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one V5+ atom. Cl1- is bonded to six equivalent Ca2+ atoms to form distorted ClCa6 octahedra that share corners with six equivalent OCa3V tetrahedra and faces with two equivalent ClCa6 octahedra.
DOI: 10.17188/1662269
title: Materials Data on YbEuPt2 by Materials Project

description: YbEuPt2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Yb–Pt bond lengths are 3.05 Å. Eu2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Eu–Pt bond lengths are 3.05 Å. Pt2- is bonded in a body-centered cubic geometry to four equivalent Yb2+ and four equivalent Eu2+ atoms.
DOI: 10.17188/1662270
title: Materials Data on Li3CrSi2O7 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1662271
title: Materials Data on MgSi2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1662272
title: Materials Data on SnSb by Materials Project

description: SnSb crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sn2+ is bonded in a linear geometry to two equivalent Sb2- atoms. Both Sn–Sb bond lengths are 3.12 Å. Sb2- is bonded in a 8-coordinate geometry to two equivalent Sn2+ and six equivalent Sb2- atoms. There are four shorter (3.20 Å) and two longer (3.45 Å) Sb–Sb bond lengths.
DOI: 10.17188/1662273
title: Materials Data on CuH14C2N10(ClO3)2 by Materials Project

description: CuC2H10(N5O2)2(H2O)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, four water molecules, and two CuC2H10(N5O2)2 clusters. In each CuC2H10(N5O2)2 cluster, Cu2+ is bonded in a distorted octahedral geometry to four N1- atoms. There are two shorter (2.00 Å) and two longer (2.06 Å) Cu–N bond lengths. C4+ is bonded in a trigonal planar geometry to three N1- atoms. There are a spread of C–N bond distances ranging from 1.33–1.37 Å. There are five inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted water-like geometry to one Cu2+, one N1-, and two H1+ atoms. The N–N bond length is 1.41 Å. Both N–H bond lengths are 1.03 Å. In the second N1- site, N1- is bonded in a 3-coordinate geometry to one C4+, one N1-, and one H1+ atom. The N–H bond length is 1.06 Å. In the third N1- site, N1- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N1- site, N1- is bonded in a distorted trigonal planar geometry to one Cu2+, one C4+, and one N1- atom. The N–N bond length is 1.36 Å. In the fifth N1- site, N1- is bonded in a distorted trigonal planar geometry to one N1- and two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N1- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N1- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1- atom.
DOI: 10.17188/1662274
title: Materials Data on Cs4Mn(AsS4)2 by Materials Project

description: Cs4Mn(AsS4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.51–3.98 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.41–4.04 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.57–3.96 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.50–3.95 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share an edgeedge with one MnS6 octahedra and edges with three AsS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.58–2.92 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share edges with two equivalent MnS6 octahedra. There are a spread of As–S bond distances ranging from 2.17–2.20 Å. In the second As5+ site, As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share an edgeedge with one MnS6 octahedra. There are a spread of As–S bond distances ranging from 2.18–2.22 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Mn2+, and one As5+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Mn2+, and one As5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Cs1+ and one As5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, one Mn2+, and one As5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one As5+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three Cs1+, two equivalent Mn2+, and one As5+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, one Mn2+, and one As5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to six Cs1+ and one As5+ atom.
DOI: 10.17188/1662275
title: Materials Data on Li4V(PO4)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1662276
title: Materials Data on LaW9O28 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1662277
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is quartz (beta) structured and crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. Ce4+ is bonded to four equivalent Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.71 Å. Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1662278
title: Materials Data on Th6Mn23H44 by Materials Project

description: Mn(Th3(MnH2)11)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four manganese molecules and one Th3(MnH2)11 framework. In the Th3(MnH2)11 framework, Th is bonded in a 8-coordinate geometry to sixteen H atoms. There are a spread of Th–H bond distances ranging from 2.27–2.72 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 3-coordinate geometry to three equivalent H atoms. All Mn–H bond lengths are 1.67 Å. In the second Mn site, Mn is bonded in an octahedral geometry to six H atoms. There is four shorter (1.68 Å) and two longer (1.78 Å) Mn–H bond length. In the third Mn site, Mn is bonded in a trigonal non-coplanar geometry to three equivalent H atoms. All Mn–H bond lengths are 1.80 Å. There are three inequivalent H sites. In the first H site, H is bonded in a distorted water-like geometry to two equivalent Th and two Mn atoms. In the second H site, H is bonded in a 5-coordinate geometry to two equivalent Th and three Mn atoms. In the third H site, H is bonded in a trigonal planar geometry to three equivalent Th atoms.
DOI: 10.17188/1662279
title: Materials Data on Co5SbO8 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1662280
title: Materials Data on YZn2Pt by Materials Project

description: YPtZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YPtZn2 ribbons oriented in the (0, 1, 0) direction. Y is bonded in a linear geometry to two equivalent Zn atoms. Both Y–Zn bond lengths are 3.09 Å. Pt is bonded in a linear geometry to two equivalent Zn atoms. Both Pt–Zn bond lengths are 2.44 Å. Zn is bonded in a linear geometry to one Y and one Pt atom.
DOI: 10.17188/1662281
title: Materials Data on Hg3S2O11 by Materials Project

description: (Hg3(SO5)2)2O2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four water molecules and two Hg3(SO5)2 sheets oriented in the (0, 0, 1) direction. In each Hg3(SO5)2 sheet, there are two inequivalent Hg sites. In the first Hg site, Hg is bonded to six O atoms to form HgO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.11–2.60 Å. In the second Hg site, Hg is bonded in a distorted linear geometry to two O atoms. There are one shorter (2.05 Å) and one longer (2.09 Å) Hg–O bond lengths. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent HgO6 octahedra. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Hg and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to two Hg atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one Hg and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Hg and one S atom.
DOI: 10.17188/1662282
title: Materials Data on HoMn2O5 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1662286
title: Materials Data on Li2ZnSi by Materials Project

description: Li2ZnSi crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Li–Si bond lengths are 2.50 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one Zn2+ and four equivalent Si4- atoms. The Li–Zn bond length is 2.50 Å. There are one shorter (2.61 Å) and three longer (2.86 Å) Li–Si bond lengths. Zn2+ is bonded in a 5-coordinate geometry to one Li1+ and four equivalent Si4- atoms. There are one shorter (2.54 Å) and three longer (2.72 Å) Zn–Si bond lengths. Si4- is bonded in a 11-coordinate geometry to seven Li1+ and four equivalent Zn2+ atoms.
DOI: 10.17188/1662287
title: Materials Data on Rb by Materials Project

description: Rb crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to seven Rb atoms. There are a spread of Rb–Rb bond distances ranging from 4.59–4.90 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to six Rb atoms. There are a spread of Rb–Rb bond distances ranging from 4.47–5.04 Å. In the third Rb site, Rb is bonded in a 6-coordinate geometry to seven Rb atoms. There are a spread of Rb–Rb bond distances ranging from 4.73–5.11 Å. In the fourth Rb site, Rb is bonded in a 6-coordinate geometry to six Rb atoms. There are a spread of Rb–Rb bond distances ranging from 4.48–4.88 Å. In the fifth Rb site, Rb is bonded in a 6-coordinate geometry to six Rb atoms. There are a spread of Rb–Rb bond distances ranging from 4.79–5.10 Å. In the sixth Rb site, Rb is bonded in a 7-coordinate geometry to seven Rb atoms. The Rb–Rb bond length is 4.95 Å. In the seventh Rb site, Rb is bonded in a 7-coordinate geometry to seven Rb atoms. There are one shorter (4.87 Å) and one longer (4.93 Å) Rb–Rb bond lengths. In the eighth Rb site, Rb is bonded in a 6-coordinate geometry to six Rb atoms.
DOI: 10.17188/1662290
title: Materials Data on BaP2(HO)2 by Materials Project

description: BaP2(HO)2 crystallizes in the orthorhombic Ccce space group. The structure is two-dimensional and consists of two BaP2(HO)2 sheets oriented in the (0, 1, 0) direction. Ba2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.07 Å. P1+ is bonded in a distorted single-bond geometry to one H and one O2- atom. The P–H bond length is 1.44 Å. The P–O bond length is 1.66 Å. H is bonded in a single-bond geometry to one P1+ atom. O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one P1+ atom.
DOI: 10.17188/1662291
title: Materials Data on TaMoS4 by Materials Project

description: TaMoS4 is Molybdenite-derived structured and crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one TaMoS4 sheet oriented in the (0, 0, 1) direction. Ta5+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with two equivalent TaS6 pentagonal pyramids and edges with four equivalent MoS6 pentagonal pyramids. There are four shorter (2.46 Å) and two longer (2.47 Å) Ta–S bond lengths. Mo3+ is bonded to six S2- atoms to form distorted MoS6 pentagonal pyramids that share edges with two equivalent MoS6 pentagonal pyramids and edges with four equivalent TaS6 pentagonal pyramids. All Mo–S bond lengths are 2.43 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Mo3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Mo3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Mo3+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Mo3+ atoms.