cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1654622
title: Materials Data on InAgO2 by Materials Project

description: AgInO2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ag1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are one shorter (2.19 Å) and three longer (2.62 Å) Ag–O bond lengths. In3+ is bonded to six O2- atoms to form edge-sharing InO6 octahedra. There are three shorter (2.18 Å) and three longer (2.26 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ag1+ and three equivalent In3+ atoms to form distorted corner-sharing OIn3Ag tetrahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Ag1+ and three equivalent In3+ atoms.
DOI: 10.17188/1654623
title: Materials Data on Cs3Ba4C3O9F5 by Materials Project

description: Cs3Ba4C3O9F5 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent F1- atoms. There are a spread of Cs–O bond distances ranging from 3.32–3.42 Å. There are one shorter (3.10 Å) and one longer (3.17 Å) Cs–F bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to six equivalent O2- and four F1- atoms. All Ba–O bond lengths are 2.99 Å. There are three shorter (2.59 Å) and one longer (2.80 Å) Ba–F bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.88–2.94 Å. There are a spread of Ba–F bond distances ranging from 2.56–2.72 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+, two equivalent Ba2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, three Ba2+, and one C4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Ba2+ atoms. In the second F1- site, F1- is bonded in a tetrahedral geometry to four Ba2+ atoms. In the third F1- site, F1- is bonded to six equivalent Cs1+ atoms to form face-sharing FCs6 octahedra.
DOI: 10.17188/1654624
title: Materials Data on DyTh3 by Materials Project

description: Th3Dy is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th is bonded to eight equivalent Th and four equivalent Dy atoms to form ThDy4Th8 cuboctahedra that share corners with twelve equivalent ThDy4Th8 cuboctahedra, edges with eight equivalent DyTh12 cuboctahedra, edges with sixteen equivalent ThDy4Th8 cuboctahedra, faces with four equivalent DyTh12 cuboctahedra, and faces with fourteen equivalent ThDy4Th8 cuboctahedra. All Th–Th bond lengths are 3.56 Å. All Th–Dy bond lengths are 3.56 Å. Dy is bonded to twelve equivalent Th atoms to form DyTh12 cuboctahedra that share corners with twelve equivalent DyTh12 cuboctahedra, edges with twenty-four equivalent ThDy4Th8 cuboctahedra, faces with six equivalent DyTh12 cuboctahedra, and faces with twelve equivalent ThDy4Th8 cuboctahedra.
DOI: 10.17188/1654625
title: Materials Data on Sm4Mg(HO2)4 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: 10.17188/1654627
title: Materials Data on Mn2V3NiO8 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: 10.17188/1654628
title: Materials Data on Ce4Mn3Sb8 by Materials Project

description: Ce4Mn3Sb8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Sb+2.25- atoms. There are a spread of Ce–Sb bond distances ranging from 3.26–3.32 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Sb+2.25- atoms. There are a spread of Ce–Sb bond distances ranging from 3.24–3.32 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four equivalent Sb+2.25- atoms to form a mixture of corner and edge-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.75 Å. In the second Mn2+ site, Mn2+ is bonded to four equivalent Sb+2.25- atoms to form corner-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.66 Å. There are four inequivalent Sb+2.25- sites. In the first Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Mn2+ atoms. In the second Sb+2.25- site, Sb+2.25- is bonded in a 6-coordinate geometry to four equivalent Ce3+ and two equivalent Mn2+ atoms. In the third Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four Ce3+ and four equivalent Sb+2.25- atoms. All Sb–Sb bond lengths are 3.10 Å. In the fourth Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four Ce3+ and four equivalent Sb+2.25- atoms.
DOI: 10.17188/1654629
title: Materials Data on NdGa3Pd by Materials Project

description: NdPdGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to four equivalent Pd and twelve Ga atoms. All Nd–Pd bond lengths are 3.44 Å. There are eight shorter (3.24 Å) and four longer (3.44 Å) Nd–Ga bond lengths. Pd is bonded to four equivalent Nd and eight Ga atoms to form distorted PdNd4Ga8 cuboctahedra that share corners with four equivalent GaNd4Ga4Pd4 cuboctahedra, corners with twelve equivalent PdNd4Ga8 cuboctahedra, edges with two equivalent GaNd4Ga4Pd4 cuboctahedra, faces with four equivalent PdNd4Ga8 cuboctahedra, and faces with four equivalent GaNd4Ga4Pd4 cuboctahedra. There are four shorter (2.58 Å) and four longer (2.99 Å) Pd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to four equivalent Nd, two equivalent Pd, and three Ga atoms. There are one shorter (2.49 Å) and two longer (2.58 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Nd, four equivalent Pd, and four equivalent Ga atoms to form GaNd4Ga4Pd4 cuboctahedra that share corners with four equivalent PdNd4Ga8 cuboctahedra, corners with twelve equivalent GaNd4Ga4Pd4 cuboctahedra, edges with two equivalent PdNd4Ga8 cuboctahedra, faces with four equivalent PdNd4Ga8 cuboctahedra, and faces with four equivalent GaNd4Ga4Pd4 cuboctahedra.
DOI: 10.17188/1654630
title: Materials Data on Tm6Al43W4 by Materials Project

description: Tm6W4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to one Tm, one W, and fifteen Al atoms. The Tm–Tm bond length is 3.43 Å. The Tm–W bond length is 3.47 Å. There are a spread of Tm–Al bond distances ranging from 3.05–3.42 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 10-coordinate geometry to two equivalent Tm and ten Al atoms. There are a spread of W–Al bond distances ranging from 2.60–2.73 Å. In the second W site, W is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.68 Å) and six longer (2.86 Å) W–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Tm, two W, and three equivalent Al atoms. There are one shorter (2.76 Å) and two longer (2.87 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.05 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Tm, one W, and three Al atoms. There are one shorter (2.71 Å) and one longer (2.86 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent W atoms. In the fifth Al site, Al is bonded in a 1-coordinate geometry to two equivalent Tm, one W, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Tm and nine Al atoms to form a mixture of corner and face-sharing AlTm3Al9 cuboctahedra. All Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Tm, one W, and two equivalent Al atoms.
DOI: 10.17188/1654631
title: Materials Data on Ho3Te3N by Materials Project

description: Ho3NTe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a distorted L-shaped geometry to two equivalent N3- and four Te2- atoms. There are one shorter (2.25 Å) and one longer (2.27 Å) Ho–N bond lengths. There are a spread of Ho–Te bond distances ranging from 3.19–3.39 Å. In the second Ho3+ site, Ho3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Ho–N bond length is 2.20 Å. There are a spread of Ho–Te bond distances ranging from 3.02–3.22 Å. In the third Ho3+ site, Ho3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Ho–N bond length is 2.20 Å. There are a spread of Ho–Te bond distances ranging from 3.04–3.29 Å. N3- is bonded to four Ho3+ atoms to form edge-sharing NHo4 tetrahedra. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ho3+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ho3+ atoms.
DOI: 10.17188/1654632
title: Materials Data on CsHo(MoO4)2 by Materials Project

description: CsHo(MoO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.55 Å. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.50 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ho3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ho3+, and one Mo6+ atom.
DOI: 10.17188/1654633
title: Materials Data on Mo5O14 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: 10.17188/1654634
title: Materials Data on Th(MoO4)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: 10.17188/1654635
title: Materials Data on TaBRu by Materials Project

description: TaRuB crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 11-coordinate geometry to six Ru and five B atoms. There are four shorter (2.76 Å) and two longer (2.89 Å) Ta–Ru bond lengths. There are four shorter (2.40 Å) and one longer (2.66 Å) Ta–B bond lengths. In the second Ta site, Ta is bonded in a 11-coordinate geometry to six Ru and five B atoms. There are two shorter (2.73 Å) and four longer (2.76 Å) Ta–Ru bond lengths. There are four shorter (2.49 Å) and one longer (2.58 Å) Ta–B bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six Ta and three B atoms. There are two shorter (2.25 Å) and one longer (2.43 Å) Ru–B bond lengths. In the second Ru site, Ru is bonded in a 10-coordinate geometry to six Ta and four B atoms. There are two shorter (2.25 Å) and two longer (2.40 Å) Ru–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Ta, two Ru, and one B atom. The B–B bond length is 1.95 Å. In the second B site, B is bonded in a 9-coordinate geometry to three Ta and six Ru atoms.
DOI: 10.17188/1654636
title: Materials Data on Mn3Sb by Materials Project

description: Mn3Sb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to four equivalent Mn and four equivalent Sb atoms to form a mixture of distorted edge, corner, and face-sharing MnMn4Sb4 tetrahedra. All Mn–Mn bond lengths are 2.59 Å. All Mn–Sb bond lengths are 2.59 Å. In the second Mn site, Mn is bonded in a 8-coordinate geometry to eight equivalent Mn and six equivalent Sb atoms. All Mn–Sb bond lengths are 2.99 Å. Sb is bonded in a distorted body-centered cubic geometry to fourteen Mn atoms.
DOI: 10.17188/1654637
title: Materials Data on Mg3MnO4 by Materials Project

description: Mg3MnO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.17 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and edges with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Mn2+ atoms to form OMg4Mn2 octahedra that share corners with six equivalent OMg4Mn2 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.17 Å. In the second O2- site, O2- is bonded to six equivalent Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OMg4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OMg4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1654638
title: Materials Data on MnPb2WO6 by Materials Project

description: Pb2MnWO6 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of W–O bond distances ranging from 1.86–2.15 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of Mn–O bond distances ranging from 2.17–2.40 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.61 Å. In the second Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–2.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one W6+, one Mn2+, and two Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one W6+ and one Mn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one W6+, one Mn2+, and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one W6+, one Mn2+, and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one W6+ and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one W6+, one Mn2+, and two Pb2+ atoms.
DOI: 10.17188/1654639
title: Materials Data on V5As3C by Materials Project

description: V5CAs3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent V+2.60+ sites. In the first V+2.60+ site, V+2.60+ is bonded to six equivalent As3- atoms to form a mixture of distorted corner, edge, and face-sharing VAs6 octahedra. The corner-sharing octahedral tilt angles are 32°. All V–As bond lengths are 2.54 Å. In the second V+2.60+ site, V+2.60+ is bonded in a 7-coordinate geometry to two equivalent C4- and five equivalent As3- atoms. Both V–C bond lengths are 2.06 Å. There are a spread of V–As bond distances ranging from 2.49–2.92 Å. C4- is bonded to six equivalent V+2.60+ atoms to form face-sharing CV6 octahedra. As3- is bonded in a 9-coordinate geometry to nine V+2.60+ atoms.
DOI: 10.17188/1654640
title: Materials Data on CaInRh2 by Materials Project

description: CaRh2In crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaRh2In ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Rh atoms. Both Ca–Rh bond lengths are 2.47 Å. Rh is bonded in a linear geometry to one Ca and one In atom. The Rh–In bond length is 2.56 Å. In is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1654642
title: Materials Data on ErMn2SiC by Materials Project

description: ErMn2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er3+ is bonded in a 4-coordinate geometry to three equivalent Si4- and four equivalent C3- atoms. There are one shorter (2.95 Å) and two longer (2.97 Å) Er–Si bond lengths. All Er–C bond lengths are 2.58 Å. Mn2+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one C3- atom. There are two shorter (2.37 Å) and one longer (2.40 Å) Mn–Si bond lengths. The Mn–C bond length is 1.82 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Er3+ and six equivalent Mn2+ atoms. C3- is bonded to four equivalent Er3+ and two equivalent Mn2+ atoms to form a mixture of edge and corner-sharing CEr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 21°.
DOI: 10.17188/1654644
title: Materials Data on RbCu2I3 by Materials Project

description: RbCu2I3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.75–4.12 Å. Cu1+ is bonded to four I1- atoms to form a mixture of edge and corner-sharing CuI4 tetrahedra. There are two shorter (2.63 Å) and two longer (2.73 Å) Cu–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four equivalent Cu1+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Cu1+ atoms.
DOI: 10.17188/1654645
title: Materials Data on Ac2Br2O by Materials Project

description: Ac2OBr2 is Cyanogen Chloride-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Ac2OBr2 cluster. Ac is bonded in a linear geometry to one O and one Br atom. The Ac–O bond length is 2.24 Å. The Ac–Br bond length is 2.82 Å. O is bonded in a linear geometry to two equivalent Ac atoms. Br is bonded in a single-bond geometry to one Ac atom.
DOI: 10.17188/1654646
title: Materials Data on Ba2ErInSe5 by Materials Project

description: Ba2ErInSe5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.31–3.86 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.29–3.67 Å. Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share edges with two equivalent ErSe6 octahedra and edges with two equivalent InSe4 trigonal pyramids. There are a spread of Er–Se bond distances ranging from 2.74–3.07 Å. In3+ is bonded to four Se2- atoms to form InSe4 trigonal pyramids that share corners with two equivalent InSe4 trigonal pyramids and edges with two equivalent ErSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.55–2.72 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ba2+ and one Er3+ atom to form SeBa4Er square pyramids that share corners with two equivalent SeBa3Er2In octahedra, corners with four equivalent SeBa4In square pyramids, corners with two equivalent SeBa3Er2 trigonal bipyramids, edges with three equivalent SeBa3Er2In octahedra, edges with four SeBa4Er square pyramids, and edges with three equivalent SeBa3Er2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 31°. In the second Se2- site, Se2- is bonded to three Ba2+ and two equivalent Er3+ atoms to form distorted SeBa3Er2 trigonal bipyramids that share corners with two equivalent SeBa3Er2In octahedra, corners with six SeBa4Er square pyramids, edges with three equivalent SeBa3Er2In octahedra, edges with four SeBa4Er square pyramids, and edges with two equivalent SeBa3Er2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. In the third Se2- site, Se2- is bonded to three Ba2+, two equivalent Er3+, and one In3+ atom to form distorted SeBa3Er2In octahedra that share corners with six SeBa4Er square pyramids, corners with two equivalent SeBa3Er2 trigonal bipyramids, edges with two equivalent SeBa3Er2In octahedra, edges with three equivalent SeBa4Er square pyramids, edges with three equivalent SeBa3Er2 trigonal bipyramids, and a faceface with one SeBa4In square pyramid. In the fourth Se2- site, Se2- is bonded to four Ba2+ and one In3+ atom to form distorted SeBa4In square pyramids that share corners with four equivalent SeBa3Er2In octahedra, corners with four equivalent SeBa4Er square pyramids, corners with four equivalent SeBa3Er2 trigonal bipyramids, edges with four SeBa4Er square pyramids, an edgeedge with one SeBa3Er2 trigonal bipyramid, and a faceface with one SeBa3Er2In octahedra. The corner-sharing octahedra tilt angles range from 40–67°. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Ba2+, one Er3+, and two equivalent In3+ atoms.