cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1723298
title: Materials Data on CeBiRh by Materials Project

description: CeRhBi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a distorted single-bond geometry to six equivalent Rh and six equivalent Bi atoms. There are a spread of Ce–Rh bond distances ranging from 2.75–3.53 Å. There are a spread of Ce–Bi bond distances ranging from 3.28–3.43 Å. Rh is bonded in a 1-coordinate geometry to six equivalent Ce and four equivalent Bi atoms. There are three shorter (2.77 Å) and one longer (3.09 Å) Rh–Bi bond lengths. Bi is bonded in a 10-coordinate geometry to six equivalent Ce and four equivalent Rh atoms.
DOI: 10.17188/1723299
title: Materials Data on Ta2TiRe by Materials Project

description: TiTa2Re is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a 8-coordinate geometry to eight equivalent Ta and six equivalent Re atoms. All Ti–Ta bond lengths are 2.79 Å. All Ti–Re bond lengths are 3.23 Å. Ta is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Re atoms. All Ta–Re bond lengths are 2.79 Å. Re is bonded in a distorted body-centered cubic geometry to six equivalent Ti and eight equivalent Ta atoms.
DOI: 10.17188/1723300
title: Materials Data on MgMnP2O7 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: 10.17188/1723301
title: Materials Data on Ca2Nb3CuBrO10 by Materials Project

description: Ca2Nb3CuO10Br is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.51–3.02 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.97 Å) and four longer (1.98 Å) Nb–O bond length. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.27 Å. Cu2+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both Cu–O bond lengths are 1.86 Å. All Cu–Br bond lengths are 2.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four equivalent Ca2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ca2+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Cu2+ atom. Br1- is bonded in a square co-planar geometry to four equivalent Cu2+ atoms.
DOI: 10.17188/1723302
title: Materials Data on LiCrPO4 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: 10.17188/1723304
title: Materials Data on Bi2SO7 by Materials Project

description: Bi2SO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.84 Å. In the second Bi4+ site, Bi4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.65 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi4+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Bi4+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Bi4+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi4+ and one S6+ atom.
DOI: 10.17188/1723305
title: Materials Data on Eu4I6O by Materials Project

description: Eu4OI6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a distorted single-bond geometry to one O2- and six I1- atoms. The Eu–O bond length is 2.38 Å. There are three shorter (3.42 Å) and three longer (3.58 Å) Eu–I bond lengths. In the second Eu2+ site, Eu2+ is bonded in a distorted single-bond geometry to one O2- and seven I1- atoms. The Eu–O bond length is 2.41 Å. There are a spread of Eu–I bond distances ranging from 3.29–3.56 Å. O2- is bonded in a tetrahedral geometry to four Eu2+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Eu2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to five Eu2+ atoms.
DOI: 10.17188/1723307
title: Materials Data on Y2IrAu by Materials Project

description: Y2IrAu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Au atoms. All Y–Ir bond lengths are 3.05 Å. All Y–Au bond lengths are 3.05 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Y atoms. Au is bonded in a body-centered cubic geometry to eight equivalent Y atoms.
DOI: 10.17188/1723308
title: Materials Data on CsMgGaF6 by Materials Project

description: CsMgGaF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six equivalent MgF6 octahedra and corners with six equivalent GaF6 octahedra. The corner-sharing octahedra tilt angles range from 68–71°. There are a spread of Cs–F bond distances ranging from 3.16–3.26 Å. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent MgF6 octahedra, corners with four equivalent GaF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 41–71°. There are two shorter (1.97 Å) and four longer (2.03 Å) Mg–F bond lengths. Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share corners with two equivalent GaF6 octahedra, corners with four equivalent MgF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. There is four shorter (1.90 Å) and two longer (1.97 Å) Ga–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Ga3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Mg2+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mg2+, and one Ga3+ atom.
DOI: 10.17188/1723309
title: Materials Data on UCo4B by Materials Project

description: UCo4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a distorted hexagonal planar geometry to six equivalent Co atoms. All U–Co bond lengths are 2.82 Å. In the second U site, U is bonded in a 12-coordinate geometry to twelve equivalent Co and six equivalent B atoms. All U–Co bond lengths are 2.84 Å. All U–B bond lengths are 2.82 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent U and nine Co atoms to form a mixture of distorted face, edge, and corner-sharing CoU3Co9 cuboctahedra. There are six shorter (2.44 Å) and three longer (2.82 Å) Co–Co bond lengths. In the second Co site, Co is bonded in a distorted L-shaped geometry to two equivalent U, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.03 Å. B is bonded in a 6-coordinate geometry to three equivalent U and six equivalent Co atoms.
DOI: 10.17188/1723310
title: Materials Data on InSe by Materials Project

description: InSe is black P-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of four InSe sheets oriented in the (0, 0, 1) direction. In2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Se2- atoms. All In–Se bond lengths are 2.68 Å. Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In2+ atoms.
DOI: 10.17188/1723313
title: Materials Data on Ac2TlIn by Materials Project

description: Ac2TlIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac is bonded in a body-centered cubic geometry to four equivalent Tl and four equivalent In atoms. All Ac–Tl bond lengths are 3.58 Å. All Ac–In bond lengths are 3.58 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Ac atoms. In is bonded in a body-centered cubic geometry to eight equivalent Ac atoms.
DOI: 10.17188/1723314
title: Materials Data on LaMn2CdO6 by Materials Project

description: LaMn2CdO6 crystallizes in the trigonal R32 space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are three shorter (2.39 Å) and six longer (2.78 Å) La–O bond lengths. Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There is three shorter (1.97 Å) and three longer (2.00 Å) Mn–O bond length. Cd2+ is bonded in a distorted trigonal planar geometry to nine O2- atoms. There are three shorter (2.29 Å) and six longer (2.76 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La3+, two equivalent Mn+3.50+, and one Cd2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, two equivalent Mn+3.50+, and two equivalent Cd2+ atoms.
DOI: 10.17188/1723315
title: Materials Data on Li4Co(OF)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: 10.17188/1723316
title: Materials Data on ErMgAu2 by Materials Project

description: MgErAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Mg–Au bond lengths are 2.99 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Er–Au bond lengths are 2.99 Å. Au is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Er atoms.
DOI: 10.17188/1723317
title: Materials Data on KMg14Si by Materials Project

description: KMg14Si crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to ten Mg and two equivalent Si atoms to form distorted KMg10Si2 cuboctahedra that share corners with six equivalent KMg10Si2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra. There are a spread of K–Mg bond distances ranging from 3.30–3.44 Å. Both K–Si bond lengths are 3.17 Å. There are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent KMg10Si2 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.48 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with four equivalent KMg10Si2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.45 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent K, four Mg, and one Si atom. There are two shorter (3.12 Å) and two longer (3.31 Å) Mg–Mg bond lengths. The Mg–Si bond length is 2.81 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with four equivalent KMg10Si2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.42 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to one K, eight Mg, and one Si atom. There are a spread of Mg–Mg bond distances ranging from 2.98–3.31 Å. The Mg–Si bond length is 3.06 Å. In the sixth Mg site, Mg is bonded in a 1-coordinate geometry to one K and nine Mg atoms. Both Mg–Mg bond lengths are 3.13 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and one Si atom. The Mg–Si bond length is 3.27 Å. Si is bonded in a 10-coordinate geometry to two equivalent K and eight Mg atoms.
DOI: 10.17188/1723318
title: Materials Data on Li2Fe(PS3)2 by Materials Project

description: Li2FeP2S6 crystallizes in the trigonal P312 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with six equivalent FeS6 octahedra and faces with two equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Li–S bond lengths are 2.71 Å. In the second Li1+ site, Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share edges with three equivalent FeS6 octahedra and faces with two equivalent LiS6 octahedra. All Li–S bond lengths are 2.57 Å. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent LiS6 octahedra and edges with three equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Fe–S bond lengths are 2.35 Å. P4+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All P–S bond lengths are 2.06 Å. S2- is bonded to two Li1+, one Fe2+, and one P4+ atom to form a mixture of distorted edge and corner-sharing SLi2FeP trigonal pyramids.
DOI: 10.17188/1723319
title: Materials Data on YGaAu by Materials Project

description: YAuGa crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Ga atoms. There are a spread of Y–Au bond distances ranging from 3.08–3.25 Å. There are a spread of Y–Ga bond distances ranging from 3.12–3.30 Å. Au is bonded in a 2-coordinate geometry to six equivalent Y, one Au, and three equivalent Ga atoms. The Au–Au bond length is 2.86 Å. There are two shorter (2.60 Å) and one longer (2.93 Å) Au–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Y, three equivalent Au, and one Ga atom. The Ga–Ga bond length is 2.57 Å.
DOI: 10.17188/1723320
title: Materials Data on TeMoN 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: 10.17188/1723321
title: Materials Data on NaNbO3 by Materials Project

description: NaNbO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.89 Å. In the second Na1+ site, Na1+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.83 Å. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 11–30°. There are a spread of Nb–O bond distances ranging from 1.91–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1723322
title: Materials Data on RbNd(SO6)2 by Materials Project

description: RbNd(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.37 Å. Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.70 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Rb and one O atom. The O–O bond length is 1.26 Å. In the second O site, O is bonded in a single-bond geometry to one Rb and one S atom. In the third O site, O is bonded in a distorted water-like geometry to one Nd and one S atom. In the fourth O site, O is bonded in a linear geometry to one Nd and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Nd and one S atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Rb and one Nd atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two equivalent Rb, one Nd, and one S atom. In the eighth O site, O is bonded in a distorted water-like geometry to one Nd and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb, one Nd, and one S atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.31 Å. In the twelfth O site, O is bonded in a water-like geometry to one Nd and one O atom.
DOI: 10.17188/1723323
title: Materials Data on FeOF 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: 10.17188/1723324
title: Materials Data on Ti3Ni by Materials Project

description: Ti3Ni is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded to eight equivalent Ti and four equivalent Ni atoms to form distorted TiTi8Ni4 cuboctahedra that share corners with four equivalent NiTi12 cuboctahedra, corners with fourteen equivalent TiTi8Ni4 cuboctahedra, edges with six equivalent NiTi12 cuboctahedra, edges with twelve equivalent TiTi8Ni4 cuboctahedra, faces with four equivalent NiTi12 cuboctahedra, and faces with sixteen equivalent TiTi8Ni4 cuboctahedra. There are two shorter (2.62 Å) and six longer (2.83 Å) Ti–Ti bond lengths. There are two shorter (2.72 Å) and two longer (2.76 Å) Ti–Ni bond lengths. Ni is bonded to twelve equivalent Ti atoms to form NiTi12 cuboctahedra that share corners with six equivalent NiTi12 cuboctahedra, corners with twelve equivalent TiTi8Ni4 cuboctahedra, edges with eighteen equivalent TiTi8Ni4 cuboctahedra, faces with eight equivalent NiTi12 cuboctahedra, and faces with twelve equivalent TiTi8Ni4 cuboctahedra.
DOI: 10.17188/1723325
title: Materials Data on Ba4MnIn2(S3F2)2 by Materials Project

description: Ba4F4MnIn2S6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to two S2- and four F1- atoms. There are one shorter (3.26 Å) and one longer (3.36 Å) Ba–S bond lengths. There are a spread of Ba–F bond distances ranging from 2.70–2.73 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to three S2- and four F1- atoms. There are a spread of Ba–S bond distances ranging from 3.33–3.67 Å. There are a spread of Ba–F bond distances ranging from 2.68–2.79 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with two equivalent FBa4S tetrahedra, corners with four InS4 tetrahedra, and edges with two InS4 tetrahedra. There are two shorter (2.55 Å) and four longer (2.80 Å) Mn–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent MnS6 octahedra, corners with two equivalent InS4 tetrahedra, and an edgeedge with one MnS6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of In–S bond distances ranging from 2.43–2.51 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent MnS6 octahedra, corners with two equivalent InS4 tetrahedra, corners with two equivalent FBa4S tetrahedra, and an edgeedge with one MnS6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of In–S bond distances ranging from 2.43–2.51 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Mn2+ and one In3+ atom. In the second S2- site, S2- is bonded to two equivalent Ba2+, one Mn2+, and two In3+ atoms to form distorted SBa2MnIn2 trigonal bipyramids that share corners with eight FBa4S tetrahedra and corners with three equivalent SBa2MnIn2 trigonal bipyramids. In the third S2- site, S2- is bonded to two equivalent Ba2+, one Mn2+, and two In3+ atoms to form distorted SBa2MnIn2 trigonal bipyramids that share corners with eight FBa4 tetrahedra and corners with three equivalent SBa2MnIn2 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Ba2+, one Mn2+, one In3+, and one F1- atom. The S–F bond length is 3.36 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ and one S2- atom to form distorted FBa4S tetrahedra that share a cornercorner with one MnS6 octahedra, a cornercorner with one InS4 tetrahedra, corners with four FBa4S tetrahedra, corners with four SBa2MnIn2 trigonal bipyramids, and edges with four FBa4 tetrahedra. The corner-sharing octahedral tilt angles are 78°. In the second F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with four FBa4 tetrahedra, corners with four SBa2MnIn2 trigonal bipyramids, and edges with four FBa4S tetrahedra.