cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1726354
title: Materials Data on Li2Cr3CuO8 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: 10.17188/1726355
title: Materials Data on WO3 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: 10.17188/1726357
title: Materials Data on Ba3La by Materials Project

description: Ba3La is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to eight equivalent Ba and four equivalent La atoms to form distorted BaBa8La4 cuboctahedra that share corners with four equivalent LaBa12 cuboctahedra, corners with fourteen equivalent BaBa8La4 cuboctahedra, edges with six equivalent LaBa12 cuboctahedra, edges with twelve equivalent BaBa8La4 cuboctahedra, faces with four equivalent LaBa12 cuboctahedra, and faces with sixteen equivalent BaBa8La4 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.15–4.47 Å. There are two shorter (4.16 Å) and two longer (4.31 Å) Ba–La bond lengths. La is bonded to twelve equivalent Ba atoms to form LaBa12 cuboctahedra that share corners with six equivalent LaBa12 cuboctahedra, corners with twelve equivalent BaBa8La4 cuboctahedra, edges with eighteen equivalent BaBa8La4 cuboctahedra, faces with eight equivalent LaBa12 cuboctahedra, and faces with twelve equivalent BaBa8La4 cuboctahedra.
DOI: 10.17188/1726358
title: Materials Data on Sm3Zn22 by Materials Project

description: Sm3Zn22 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of Sm–Zn bond distances ranging from 3.10–3.67 Å. In the second Sm site, Sm is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of Sm–Zn bond distances ranging from 3.13–3.45 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to two Sm and ten Zn atoms to form distorted ZnSm2Zn10 cuboctahedra that share corners with fifteen ZnSm2Zn10 cuboctahedra, edges with four ZnSm3Zn9 cuboctahedra, and faces with twenty ZnSm2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.65–2.97 Å. In the second Zn site, Zn is bonded to three Sm and nine Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnSm3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.55–2.76 Å. In the third Zn site, Zn is bonded to two Sm and ten Zn atoms to form distorted ZnSm2Zn10 cuboctahedra that share corners with nineteen ZnSm2Zn10 cuboctahedra, edges with two equivalent ZnSm3Zn9 cuboctahedra, and faces with twenty ZnSm2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.62–2.71 Å. In the fourth Zn site, Zn is bonded to two equivalent Sm and ten Zn atoms to form ZnSm2Zn10 cuboctahedra that share corners with eighteen ZnSm2Zn10 cuboctahedra, edges with eight ZnSm3Zn9 cuboctahedra, and faces with eighteen ZnSm2Zn10 cuboctahedra. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Sm and nine Zn atoms. Both Zn–Zn bond lengths are 2.84 Å.
DOI: 10.17188/1726359
title: Materials Data on Mn2SnSbPd4 by Materials Project

description: Mn2Pd4SnSb is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight Pd and three equivalent Sb atoms. There are a spread of Mn–Pd bond distances ranging from 2.77–2.81 Å. All Mn–Sb bond lengths are 3.23 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to four equivalent Mn, one Sn, and three equivalent Sb atoms. The Pd–Sn bond length is 2.78 Å. All Pd–Sb bond lengths are 2.80 Å. In the second Pd site, Pd is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent Sn, and one Sb atom. All Pd–Sn bond lengths are 2.79 Å. The Pd–Sb bond length is 2.79 Å. In the third Pd site, Pd is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent Sn, and one Sb atom. All Pd–Sn bond lengths are 2.79 Å. The Pd–Sb bond length is 2.79 Å. In the fourth Pd site, Pd is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent Sn, and one Sb atom. There are one shorter (2.77 Å) and three longer (2.79 Å) Pd–Mn bond lengths. All Pd–Sn bond lengths are 2.79 Å. The Pd–Sb bond length is 2.79 Å. Sn is bonded in a distorted body-centered cubic geometry to eight Pd atoms. Sb is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Pd atoms.
DOI: 10.17188/1726360
title: Materials Data on Li3FePCO7 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: 10.17188/1726361
title: Materials Data on CePaO4 by Materials Project

description: PaCeO4 is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pa5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pa–O bond lengths are 2.33 Å. Ce3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ce–O bond lengths are 2.42 Å. O2- is bonded to two equivalent Pa5+ and two equivalent Ce3+ atoms to form a mixture of corner and edge-sharing OCe2Pa2 tetrahedra.
DOI: 10.17188/1726362
title: Materials Data on Cs3Nb6SBr17 by Materials Project

description: Cs3Nb6SBr17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.56–4.34 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.68–3.98 Å. There are three inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form a mixture of face, edge, and corner-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. The Nb–S bond length is 2.38 Å. There are a spread of Nb–Br bond distances ranging from 2.62–2.92 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form a mixture of face, edge, and corner-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. The Nb–S bond length is 2.39 Å. There are a spread of Nb–Br bond distances ranging from 2.61–2.78 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form a mixture of face, edge, and corner-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. The Nb–S bond length is 2.40 Å. There are a spread of Nb–Br bond distances ranging from 2.62–2.73 Å. S2- is bonded in a distorted pentagonal pyramidal geometry to six Nb+2.67+ atoms. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and one Nb+2.67+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Nb+2.67+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Nb+2.67+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Cs1+ and two Nb+2.67+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.67+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Nb+2.67+ atoms. In the seventh Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one Nb+2.67+ atom. In the eighth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two equivalent Nb+2.67+ atoms. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Cs1+ and two Nb+2.67+ atoms.
DOI: 10.17188/1726363
title: Materials Data on TiCrCuS4 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: 10.17188/1726364
title: Materials Data on MnZnSiO5 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: 10.17188/1726365
title: Materials Data on Ce2Ge3Rh by Materials Project

description: Ce2RhGe3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Rh and ten Ge atoms to form a mixture of edge and face-sharing CeGe10Rh2 cuboctahedra. Both Ce–Rh bond lengths are 3.09 Å. There are a spread of Ce–Ge bond distances ranging from 3.20–3.23 Å. In the second Ce site, Ce is bonded to four equivalent Rh and eight Ge atoms to form a mixture of edge and face-sharing CeGe8Rh4 cuboctahedra. All Ce–Rh bond lengths are 3.20 Å. There are a spread of Ce–Ge bond distances ranging from 3.10–3.22 Å. Rh is bonded in a 9-coordinate geometry to six Ce and three Ge atoms. There are one shorter (2.46 Å) and two longer (2.48 Å) Rh–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ce and three Ge atoms. There are one shorter (2.48 Å) and two longer (2.52 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 2-coordinate geometry to six Ce, two equivalent Rh, and one Ge atom. In the third Ge site, Ge is bonded in a 1-coordinate geometry to six Ce, one Rh, and two equivalent Ge atoms.
DOI: 10.17188/1726366
title: Materials Data on Dy2MgSe4 by Materials Project

description: MgDy2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five Se2- atoms to form MgSe5 square pyramids that share corners with four DySe6 octahedra, edges with four DySe6 octahedra, and edges with four equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Mg–Se bond distances ranging from 2.67–2.77 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share corners with three equivalent DySe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with six DySe6 octahedra, and an edgeedge with one MgSe5 square pyramid. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Dy–Se bond distances ranging from 2.83–2.95 Å. In the second Dy3+ site, Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share corners with three equivalent DySe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with four DySe6 octahedra, and edges with three equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Dy–Se bond distances ranging from 2.77–2.96 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mg2+ and two equivalent Dy3+ atoms to form a mixture of edge and corner-sharing SeDy2Mg3 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Dy3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Mg2+ and three Dy3+ atoms to form SeDy3Mg2 square pyramids that share corners with two equivalent SeDy2Mg3 square pyramids and edges with five SeDy3Mg2 square pyramids.
DOI: 10.17188/1726367
title: Materials Data on NdNi5Sn by Materials Project

description: NdNi5Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ni and two equivalent Sn atoms. There are six shorter (2.84 Å) and twelve longer (3.20 Å) Nd–Ni bond lengths. Both Nd–Sn bond lengths are 3.21 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to twelve Ni and six equivalent Sn atoms. There are six shorter (2.97 Å) and six longer (3.21 Å) Nd–Ni bond lengths. All Nd–Sn bond lengths are 3.32 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and nine Ni atoms. There are six shorter (2.49 Å) and three longer (2.84 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and nine Ni atoms. All Ni–Ni bond lengths are 2.49 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to three equivalent Nd, three equivalent Ni, and four equivalent Sn atoms. All Ni–Ni bond lengths are 2.47 Å. There are one shorter (2.58 Å) and three longer (2.97 Å) Ni–Sn bond lengths. In the fourth Ni site, Ni is bonded to three Nd, seven Ni, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing NiNd3Ni7Sn2 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å. Both Ni–Sn bond lengths are 2.72 Å. Sn is bonded in a 1-coordinate geometry to four Nd and ten Ni atoms.
DOI: 10.17188/1726368
title: Materials Data on Nd2CdAu2 by Materials Project

description: Nd2Au2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent Cd atoms. There are two shorter (3.01 Å) and four longer (3.13 Å) Nd–Au bond lengths. All Nd–Cd bond lengths are 3.60 Å. Au is bonded in a 9-coordinate geometry to six equivalent Nd and two equivalent Cd atoms. Both Au–Cd bond lengths are 3.23 Å. Cd is bonded to eight equivalent Nd and four equivalent Au atoms to form a mixture of face and corner-sharing CdNd8Au4 cuboctahedra.
DOI: 10.17188/1726369
title: Materials Data on MnSeO4 by Materials Project

description: MnSeO4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two MnSeO4 sheets oriented in the (0, 0, 1) direction. Mn2+ is bonded to six O2- atoms to form distorted corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mn–O bond distances ranging from 1.74–2.25 Å. Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.76 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom.
DOI: 10.17188/1726371
title: Materials Data on LiTiV3O10 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: 10.17188/1726372
title: Materials Data on ZnH13RuN5(Cl2O)2 by Materials Project

description: RuN5H13O2ZnCl4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four RuN5H13O2 clusters and four ZnCl4 clusters. In each RuN5H13O2 cluster, Ru2+ is bonded in an octahedral geometry to five N+1.80- and one O2- atom. There are a spread of Ru–N bond distances ranging from 1.76–2.15 Å. The Ru–O bond length is 1.99 Å. There are three inequivalent N+1.80- sites. In the first N+1.80- site, N+1.80- is bonded in a distorted trigonal non-coplanar geometry to one Ru2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N+1.80- site, N+1.80- is bonded in a linear geometry to one Ru2+ and one O2- atom. The N–O bond length is 1.17 Å. In the third N+1.80- site, N+1.80- is bonded in a distorted trigonal non-coplanar geometry to one Ru2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.80- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.80- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.80- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.80- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.80- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.80- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+1.80- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ru2+ and one H1+ atom. In each ZnCl4 cluster, Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.28 Å) and two longer (2.31 Å) Zn–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom.
DOI: 10.17188/1726373
title: Materials Data on LiP4WO12 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: 10.17188/1726375
title: Materials Data on La2Te5 by Materials Project

description: La2Te5 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two La2Te5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent La2+ sites. In the first La2+ site, La2+ is bonded in a 9-coordinate geometry to nine Te+0.80- atoms. There are a spread of La–Te bond distances ranging from 3.31–3.43 Å. In the second La2+ site, La2+ is bonded in a 9-coordinate geometry to nine Te+0.80- atoms. There are a spread of La–Te bond distances ranging from 3.29–3.43 Å. There are five inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a 6-coordinate geometry to two equivalent La2+ and four equivalent Te+0.80- atoms. All Te–Te bond lengths are 3.17 Å. In the second Te+0.80- site, Te+0.80- is bonded in a 6-coordinate geometry to two equivalent La2+ and four equivalent Te+0.80- atoms. In the third Te+0.80- site, Te+0.80- is bonded in a 8-coordinate geometry to four equivalent La2+ and four equivalent Te+0.80- atoms. All Te–Te bond lengths are 3.17 Å. In the fourth Te+0.80- site, Te+0.80- is bonded in a 5-coordinate geometry to five La2+ atoms. In the fifth Te+0.80- site, Te+0.80- is bonded in a 5-coordinate geometry to five La2+ atoms.
DOI: 10.17188/1726376
title: Materials Data on Ca2TiCrO6 by Materials Project

description: Ca2TiCrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.68 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are a spread of Ti–O bond distances ranging from 1.94–1.99 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are a spread of Cr–O bond distances ranging from 1.92–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ti4+, and one Cr4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ti4+, and one Cr4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ti4+, and one Cr4+ atom.
DOI: 10.17188/1726377
title: Materials Data on Li4Ni3SbO8 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: 10.17188/1726378
title: Materials Data on Zn(InSe2)3 by Materials Project

description: ZnIn2Se4InSe2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one InSe2 sheet oriented in the (0, 0, 1) direction and one ZnIn2Se4 sheet oriented in the (0, 0, 1) direction. In the InSe2 sheet, In3+ is bonded to four Se+1.83- atoms to form corner-sharing InSe4 tetrahedra. There are one shorter (2.53 Å) and three longer (2.69 Å) In–Se bond lengths. There are two inequivalent Se+1.83- sites. In the first Se+1.83- site, Se+1.83- is bonded in a single-bond geometry to one In3+ atom. In the second Se+1.83- site, Se+1.83- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the ZnIn2Se4 sheet, Zn2+ is bonded to four Se+1.83- atoms to form ZnSe4 tetrahedra that share corners with three equivalent InSe6 octahedra, corners with three equivalent InSe4 tetrahedra, and corners with six equivalent ZnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are one shorter (2.36 Å) and three longer (2.54 Å) Zn–Se bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se+1.83- atoms to form InSe6 octahedra that share corners with three equivalent ZnSe4 tetrahedra and edges with six equivalent InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.74–2.89 Å. In the second In3+ site, In3+ is bonded to four Se+1.83- atoms to form InSe4 tetrahedra that share corners with three equivalent ZnSe4 tetrahedra and corners with six equivalent InSe4 tetrahedra. There are one shorter (2.59 Å) and three longer (2.65 Å) In–Se bond lengths. There are four inequivalent Se+1.83- sites. In the first Se+1.83- site, Se+1.83- is bonded to three equivalent Zn2+ and one In3+ atom to form corner-sharing SeZn3In tetrahedra. In the second Se+1.83- site, Se+1.83- is bonded in a rectangular see-saw-like geometry to one Zn2+ and three equivalent In3+ atoms. In the third Se+1.83- site, Se+1.83- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms. In the fourth Se+1.83- site, Se+1.83- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms.