cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1662669
title: Materials Data on NaCa3 by Materials Project

description: NaCa3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Ca atoms to form NaCa12 cuboctahedra that share corners with four equivalent NaCa12 cuboctahedra, corners with eight equivalent CaNa4Ca8 cuboctahedra, edges with eight equivalent NaCa12 cuboctahedra, edges with sixteen equivalent CaNa4Ca8 cuboctahedra, faces with four equivalent NaCa12 cuboctahedra, and faces with fourteen CaNa4Ca8 cuboctahedra. There are four shorter (3.81 Å) and eight longer (3.92 Å) Na–Ca bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Na and eight Ca atoms to form CaNa4Ca8 cuboctahedra that share corners with twelve equivalent CaNa4Ca8 cuboctahedra, edges with eight equivalent NaCa12 cuboctahedra, edges with sixteen CaNa4Ca8 cuboctahedra, faces with four equivalent NaCa12 cuboctahedra, and faces with fourteen CaNa4Ca8 cuboctahedra. There are four shorter (3.81 Å) and four longer (3.92 Å) Ca–Ca bond lengths. In the second Ca site, Ca is bonded to four equivalent Na and eight equivalent Ca atoms to form CaNa4Ca8 cuboctahedra that share corners with four equivalent CaNa4Ca8 cuboctahedra, corners with eight equivalent NaCa12 cuboctahedra, edges with twenty-four CaNa4Ca8 cuboctahedra, faces with six equivalent NaCa12 cuboctahedra, and faces with twelve CaNa4Ca8 cuboctahedra.
DOI: 10.17188/1662670
title: Materials Data on In2Hg8As5Br7 by Materials Project

description: (Hg2As)4In2AsBr6Br is beta Tridymite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two hydrobromic acid molecules, two In2AsBr6 clusters, and one Hg2As framework. In each In2AsBr6 cluster, In3+ is bonded to one As3- and three Br1- atoms to form corner-sharing InAsBr3 tetrahedra. The In–As bond length is 2.64 Å. All In–Br bond lengths are 2.58 Å. As3- is bonded in a linear geometry to two equivalent In3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the Hg2As framework, there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a linear geometry to two As3- atoms. There are one shorter (2.55 Å) and one longer (2.56 Å) Hg–As bond lengths. In the second Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Hg–As bond lengths are 2.54 Å. In the third Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Hg–As bond lengths are 2.53 Å. In the fourth Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Hg–As bond lengths are 2.53 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. In the second As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra.
DOI: 10.17188/1662671
title: Materials Data on Ta3Fe8Si by Materials Project

description: Ta3Fe8Si is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to one Ta, twelve Fe, and three equivalent Si atoms. The Ta–Ta bond length is 2.92 Å. There are a spread of Ta–Fe bond distances ranging from 2.75–2.80 Å. All Ta–Si bond lengths are 2.89 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Fe atoms. All Ta–Ta bond lengths are 2.98 Å. There are nine shorter (2.79 Å) and three longer (2.81 Å) Ta–Fe bond lengths. In the third Ta site, Ta is bonded in a 10-coordinate geometry to three equivalent Ta, twelve Fe, and one Si atom. There are a spread of Ta–Fe bond distances ranging from 2.72–2.94 Å. The Ta–Si bond length is 2.80 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Ta, six Fe, and three equivalent Si atoms to form FeTa3Fe6Si3 cuboctahedra that share corners with twelve FeTa4Fe6Si2 cuboctahedra, edges with six equivalent FeTa3Fe6Si3 cuboctahedra, and faces with twenty FeTa6Fe6 cuboctahedra. There are three shorter (2.37 Å) and three longer (2.39 Å) Fe–Fe bond lengths. All Fe–Si bond lengths are 2.78 Å. In the second Fe site, Fe is bonded to six Ta and six Fe atoms to form FeTa6Fe6 cuboctahedra that share corners with twelve FeTa4Fe6Si2 cuboctahedra, edges with six equivalent FeTa6Fe6 cuboctahedra, and faces with twenty FeTa3Fe6Si3 cuboctahedra. There are three shorter (2.37 Å) and three longer (2.44 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to four Ta, six Fe, and two equivalent Si atoms to form FeTa4Fe6Si2 cuboctahedra that share corners with eighteen FeTa3Fe6Si3 cuboctahedra, edges with six FeTa5Fe6Si cuboctahedra, and faces with eighteen FeTa3Fe6Si3 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.41 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.81 Å. In the fourth Fe site, Fe is bonded to five Ta, six Fe, and one Si atom to form FeTa5Fe6Si cuboctahedra that share corners with eighteen FeTa3Fe6Si3 cuboctahedra, edges with six FeTa5Fe6Si cuboctahedra, and faces with eighteen FeTa3Fe6Si3 cuboctahedra. There are two shorter (2.33 Å) and two longer (2.43 Å) Fe–Fe bond lengths. The Fe–Si bond length is 2.72 Å. Si is bonded in a 4-coordinate geometry to four Ta and twelve Fe atoms.
DOI: 10.17188/1662672
title: Materials Data on Sr3(InN2)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: 10.17188/1662673
title: Materials Data on Tb(Al2Cu)4 by Materials Project

description: Tb(CuAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to eight equivalent Cu and twelve Al atoms. All Tb–Cu bond lengths are 3.38 Å. There are four shorter (3.07 Å) and eight longer (3.22 Å) Tb–Al bond lengths. Cu is bonded to two equivalent Tb, two equivalent Cu, and eight Al atoms to form a mixture of distorted edge, corner, and face-sharing CuTb2Al8Cu2 cuboctahedra. Both Cu–Cu bond lengths are 2.57 Å. There are four shorter (2.57 Å) and four longer (2.70 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Tb, four equivalent Cu, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.83 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, four equivalent Cu, and six Al atoms. Both Al–Al bond lengths are 2.74 Å.
DOI: 10.17188/1662674
title: Materials Data on CeCuTeO by Materials Project

description: CeCuOTe is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four equivalent O2- atoms. All Ce–Te bond lengths are 3.41 Å. All Ce–O bond lengths are 2.37 Å. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra, corners with twelve equivalent OCe4Te4 tetrahedra, edges with two equivalent OCe4Te4 tetrahedra, and edges with four equivalent CuTe4 tetrahedra. All Cu–Te bond lengths are 2.67 Å. Te2- is bonded in a 12-coordinate geometry to four equivalent Ce3+, four equivalent Cu1+, and four equivalent O2- atoms. All Te–O bond lengths are 3.64 Å. O2- is bonded to four equivalent Ce3+ and four equivalent Te2- atoms to form OCe4Te4 tetrahedra that share corners with twelve equivalent CuTe4 tetrahedra, edges with two equivalent CuTe4 tetrahedra, edges with four equivalent OCe4Te4 tetrahedra, and faces with four equivalent OCe4Te4 tetrahedra.
DOI: 10.17188/1662677
title: Materials Data on EuIn4Cu by Materials Project

description: EuCuIn4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Eu is bonded in a 1-coordinate geometry to two equivalent Cu and thirteen In atoms. Both Eu–Cu bond lengths are 3.42 Å. There are a spread of Eu–In bond distances ranging from 3.30–3.80 Å. Cu is bonded in a 9-coordinate geometry to two equivalent Eu and seven In atoms. There are a spread of Cu–In bond distances ranging from 2.65–2.84 Å. There are three inequivalent In sites. In the first In site, In is bonded in a distorted q6 geometry to four equivalent Eu and six In atoms. There are two shorter (3.18 Å) and four longer (3.20 Å) In–In bond lengths. In the second In site, In is bonded in a 2-coordinate geometry to three equivalent Eu, one Cu, and eight In atoms. All In–In bond lengths are 3.34 Å. In the third In site, In is bonded in a 12-coordinate geometry to three equivalent Eu, three equivalent Cu, and six In atoms. There are one shorter (2.97 Å) and two longer (3.27 Å) In–In bond lengths.
DOI: 10.17188/1662680
title: Materials Data on TlCdPd2 by Materials Project

description: Pd2CdTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Pd2CdTl ribbons oriented in the (1, 0, 0) direction. Pd is bonded in a linear geometry to one Cd and one Tl atom. The Pd–Cd bond length is 2.65 Å. The Pd–Tl bond length is 2.59 Å. Cd is bonded in a linear geometry to two equivalent Pd atoms. Tl is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1662682
title: Materials Data on Hf9FeRe4 by Materials Project

description: Hf9Re4Fe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to four Re and one Fe atom. There are a spread of Hf–Re bond distances ranging from 2.92–3.05 Å. The Hf–Fe bond length is 2.56 Å. In the second Hf site, Hf is bonded in a 3-coordinate geometry to two equivalent Re and one Fe atom. Both Hf–Re bond lengths are 2.88 Å. The Hf–Fe bond length is 3.06 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 12-coordinate geometry to eight Hf and four Re atoms. There are two shorter (2.67 Å) and two longer (2.84 Å) Re–Re bond lengths. In the second Re site, Re is bonded to six equivalent Hf and six equivalent Re atoms to form face-sharing ReHf6Re6 cuboctahedra. Fe is bonded in a 6-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1662683
title: Materials Data on AlVP2C2N2O9 by Materials Project

description: VAlCP2NO9CN crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen cyanide molecules and one VAlCP2NO9 framework. In the VAlCP2NO9 framework, V3+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The V–N bond length is 2.32 Å. There are a spread of V–O bond distances ranging from 1.62–2.06 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.77 Å) Al–O bond length. C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. N3- is bonded in a 1-coordinate geometry to one V3+ and one C4+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.
DOI: 10.17188/1662686
title: Materials Data on Sm2Br2O by Materials Project

description: Sm2OBr2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Sm2OBr2 cluster. Sm2+ is bonded in a linear geometry to one O2- and one Br1- atom. The Sm–O bond length is 2.11 Å. The Sm–Br bond length is 2.68 Å. O2- is bonded in a linear geometry to two equivalent Sm2+ atoms. Br1- is bonded in a single-bond geometry to one Sm2+ atom.
DOI: 10.17188/1662687
title: Materials Data on SmMn2SiC by Materials Project

description: SmMn2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm3+ is bonded in a 4-coordinate geometry to three equivalent Si4- and four equivalent C3- atoms. There are one shorter (2.98 Å) and two longer (3.02 Å) Sm–Si bond lengths. All Sm–C bond lengths are 2.63 Å. Mn2+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one C3- atom. There are two shorter (2.42 Å) and one longer (2.44 Å) Mn–Si bond lengths. The Mn–C bond length is 1.84 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Sm3+ and six equivalent Mn2+ atoms. C3- is bonded to four equivalent Sm3+ and two equivalent Mn2+ atoms to form a mixture of edge and corner-sharing CSm4Mn2 octahedra. The corner-sharing octahedral tilt angles are 21°.
DOI: 10.17188/1662688
title: Materials Data on BaYbCo4O7 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: 10.17188/1662689
title: Materials Data on K3Sm2(NO3)9 by Materials Project

description: K3Sm2(NO3)9 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.24 Å. Sm3+ is bonded to twelve O2- atoms to form distorted corner-sharing SmO12 cuboctahedra. There are a spread of Sm–O bond distances ranging from 2.54–2.78 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.29 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sm3+, and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+, one Sm3+, and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sm3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sm3+, and one N5+ atom.
DOI: 10.17188/1662690
title: Materials Data on DyMg2Mo3S8 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: 10.17188/1662691
title: Materials Data on Sr2TlIn by Materials Project

description: Sr2TlIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to four equivalent Tl and four equivalent In atoms. All Sr–Tl bond lengths are 3.57 Å. All Sr–In bond lengths are 3.57 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. In is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1662692
title: Materials Data on K2Ni(CO5)2 by Materials Project

description: K2Ni(CO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.75–3.25 Å. Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.76–2.10 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.23–1.44 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent K and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to one K and one Ni atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Ni atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one C atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent K, one Ni, and one C atom.
DOI: 10.17188/1662693
title: Materials Data on LiAs2(H3N)4 by Materials Project

description: Li(NH3)4(As)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetrarsetane molecules and eight Li(NH3)4 clusters. In each Li(NH3)4 cluster, Li1+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.06–2.10 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+ and three H1+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded to one Li1+ and three H1+ atoms to form distorted corner-sharing NLiH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded to one Li1+ and three H1+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded to one Li1+ and three H1+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1662696
title: Materials Data on U2Cl2O by Materials Project

description: U2OCl2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one U2OCl2 cluster. U is bonded in a linear geometry to one O and one Cl atom. The U–O bond length is 2.06 Å. The U–Cl bond length is 2.46 Å. O is bonded in a linear geometry to two equivalent U atoms. Cl is bonded in a single-bond geometry to one U atom.
DOI: 10.17188/1662697
title: Materials Data on LiFe2(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: 10.17188/1662698
title: Materials Data on S3N2 by Materials Project

description: N2S3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of one N2S3 sheet oriented in the (0, 1, 0) direction. N3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of N–S bond distances ranging from 1.67–1.79 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent N3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent N3+ atoms.
DOI: 10.17188/1662700
title: Materials Data on Ba4CoNi3S8 by Materials Project

description: Ba4CoNi3S8 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.52 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.54 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.52 Å. Co2+ is bonded to five S2- atoms to form distorted CoS5 trigonal bipyramids that share corners with two equivalent CoS5 trigonal bipyramids, corners with two equivalent NiS5 trigonal bipyramids, and edges with four equivalent NiS5 trigonal bipyramids. There are a spread of Co–S bond distances ranging from 2.27–2.34 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to five S2- atoms to form distorted NiS5 trigonal bipyramids that share corners with two equivalent CoS5 trigonal bipyramids, corners with two equivalent NiS5 trigonal bipyramids, and edges with four equivalent NiS5 trigonal bipyramids. There are a spread of Ni–S bond distances ranging from 2.31–2.40 Å. In the second Ni2+ site, Ni2+ is bonded to five S2- atoms to form distorted NiS5 trigonal bipyramids that share corners with four equivalent NiS5 trigonal bipyramids, edges with two equivalent CoS5 trigonal bipyramids, and edges with two equivalent NiS5 trigonal bipyramids. There are a spread of Ni–S bond distances ranging from 2.33–2.35 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Ba2+, one Co2+, and three Ni2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Ba2+ and four Ni2+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Ba2+, two equivalent Co2+, and two equivalent Ni2+ atoms. In the fourth S2- site, S2- is bonded to five Ba2+ and one Ni2+ atom to form SBa5Ni octahedra that share corners with four equivalent SBa5Co octahedra and edges with eight SBa5Ni octahedra. The corner-sharing octahedral tilt angles are 13°. In the fifth S2- site, S2- is bonded to five Ba2+ and one Co2+ atom to form a mixture of edge and corner-sharing SBa5Co octahedra. The corner-sharing octahedral tilt angles are 13°. In the sixth S2- site, S2- is bonded to five Ba2+ and one Ni2+ atom to form a mixture of edge and corner-sharing SBa5Ni octahedra. The corner-sharing octahedra tilt angles range from 13–14°.