cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1748835
title: Materials Data on Pr2TeO6 by Materials Project

description: Pr2TeO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 hexagonal pyramids that share corners with three equivalent TeO6 octahedra, edges with two equivalent PrO7 hexagonal pyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of Pr–O bond distances ranging from 2.41–2.58 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.72 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent PrO7 hexagonal pyramids and edges with two equivalent PrO7 hexagonal pyramids. There are a spread of Te–O bond distances ranging from 1.93–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pr3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Te6+ atom. In the fourth O2- site, O2- is bonded to three Pr3+ and one Te6+ atom to form distorted corner-sharing OPr3Te tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Te6+ atom.
DOI: 10.17188/1748836
title: Materials Data on AlGa(PO4)2 by Materials Project

description: GaAl(PO4)2 is quartz (alpha)-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. All Ga–O bond lengths are 1.84 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. All Al–O bond lengths are 1.75 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra and corners with two equivalent AlO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ 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 Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom.
DOI: 10.17188/1748837
title: Materials Data on Al2(MoO4)3 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: 10.17188/1748838
title: Materials Data on Ba3Pa by Materials Project

description: Ba3Pa is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Pa atoms to form distorted BaBa8Pa4 cuboctahedra that share corners with twelve equivalent BaBa8Pa4 cuboctahedra, edges with eight equivalent PaBa12 cuboctahedra, edges with sixteen BaBa8Pa4 cuboctahedra, faces with four equivalent PaBa12 cuboctahedra, and faces with fourteen BaBa8Pa4 cuboctahedra. All Ba–Ba bond lengths are 4.08 Å. All Ba–Pa bond lengths are 4.08 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Pa atoms to form distorted BaBa8Pa4 cuboctahedra that share corners with four equivalent BaBa8Pa4 cuboctahedra, corners with eight equivalent PaBa12 cuboctahedra, edges with twenty-four BaBa8Pa4 cuboctahedra, faces with six equivalent PaBa12 cuboctahedra, and faces with twelve BaBa8Pa4 cuboctahedra. All Ba–Pa bond lengths are 4.08 Å. Pa is bonded to twelve Ba atoms to form PaBa12 cuboctahedra that share corners with four equivalent PaBa12 cuboctahedra, corners with eight equivalent BaBa8Pa4 cuboctahedra, edges with eight equivalent PaBa12 cuboctahedra, edges with sixteen equivalent BaBa8Pa4 cuboctahedra, faces with four equivalent PaBa12 cuboctahedra, and faces with fourteen BaBa8Pa4 cuboctahedra.
DOI: 10.17188/1748840
title: Materials Data on Cs2RbIrF6 by Materials Project

description: Cs2RbIrF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent RbF6 octahedra, and faces with four equivalent IrF6 octahedra. All Cs–F bond lengths are 3.36 Å. Rb1+ is bonded to six equivalent F1- atoms to form RbF6 octahedra that share corners with six equivalent IrF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–F bond lengths are 2.68 Å. Ir3+ is bonded to six equivalent F1- atoms to form IrF6 octahedra that share corners with six equivalent RbF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–F bond lengths are 2.04 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one Ir3+ atom.
DOI: 10.17188/1748841
title: Materials Data on LiMn3Al2(HO2)6 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: 10.17188/1748842
title: Materials Data on Cs2TlHCl5 by Materials Project

description: Cs2TlHCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to ten Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.60–3.94 Å. Tl is bonded in an octahedral geometry to one H and five Cl atoms. The Tl–H bond length is 1.81 Å. There are a spread of Tl–Cl bond distances ranging from 2.48–2.66 Å. H is bonded in a single-bond geometry to one Tl atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a 5-coordinate geometry to four equivalent Cs and one Tl atom. In the second Cl site, Cl is bonded to four equivalent Cs and one Tl atom to form a mixture of distorted corner, edge, and face-sharing ClCs4Tl square pyramids. In the third Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Tl atom. In the fourth Cl site, Cl is bonded to four equivalent Cs and one Tl atom to form a mixture of distorted corner, edge, and face-sharing ClCs4Tl square pyramids.
DOI: 10.17188/1748843
title: Materials Data on Li3Cr(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: 10.17188/1748844
title: Materials Data on Li4Si2NiO7 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: 10.17188/1748846
title: Materials Data on NiPt by Materials Project

description: PtNi crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to six equivalent Pt2- and six Ni2+ atoms to form a mixture of distorted face, edge, and corner-sharing PtNi6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.72 Å. All Pt–Ni bond lengths are 2.63 Å. In the second Pt2- site, Pt2- is bonded to ten equivalent Pt2- and six Ni2+ atoms to form distorted PtNi6Pt10 cuboctahedra that share corners with twelve PtNi6Pt6 cuboctahedra, edges with sixteen PtNi6Pt6 cuboctahedra, and faces with sixteen equivalent PtNi6Pt10 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.72–5.44 Å. All Pt–Ni bond lengths are 2.63 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a hexagonal planar geometry to six equivalent Pt2- atoms. In the second Ni2+ site, Ni2+ is bonded in a hexagonal planar geometry to six Pt2- atoms. All Ni–Pt bond lengths are 2.63 Å. In the third Ni2+ site, Ni2+ is bonded in a hexagonal planar geometry to six Pt2- atoms.
DOI: 10.17188/1748847
title: Materials Data on Na2MnO2 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: 10.17188/1748848
title: Materials Data on LiVAsCO7 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: 10.17188/1748849
title: Materials Data on Fe3Co2Sn(PO4)6 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: 10.17188/1748851
title: Materials Data on Lu2Mn3Sb3O14 by Materials Project

description: Lu2Mn3Sb3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to eight O2- atoms to form distorted LuO8 hexagonal bipyramids that share edges with six SbO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.18–2.48 Å. In the second Lu3+ site, Lu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.22–2.53 Å. There are two inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.24–2.55 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are two shorter (1.95 Å) and four longer (2.07 Å) Mn–O bond lengths. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent LuO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–50°. There is two shorter (1.98 Å) and four longer (2.00 Å) Sb–O bond length. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four SbO6 octahedra, and edges with two equivalent LuO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Sb–O bond distances ranging from 1.95–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Lu3+ and two equivalent Mn+2.33+ atoms to form corner-sharing OLu2Mn2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.33+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two Mn+2.33+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, one Mn+2.33+, and two Sb5+ atoms.
DOI: 10.17188/1748852
title: Materials Data on LaNb2O7 by Materials Project

description: LaNb2O7 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one LaNb2O7 sheet oriented in the (0, 0, 1) direction. La is bonded to twelve O atoms to form a mixture of face and corner-sharing LaO12 cuboctahedra. There are eight shorter (2.65 Å) and four longer (2.80 Å) La–O bond lengths. Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.76–2.27 Å. There are three inequivalent O sites. In the first O site, O is bonded to two equivalent La and two equivalent Nb atoms to form distorted OLa2Nb2 trigonal pyramids that share corners with four equivalent OLa4Nb2 octahedra, corners with ten equivalent OLa2Nb2 trigonal pyramids, edges with five equivalent OLa2Nb2 trigonal pyramids, and faces with two equivalent OLa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 58°. In the second O site, O is bonded in a single-bond geometry to one Nb atom. In the third O site, O is bonded to four equivalent La and two equivalent Nb atoms to form OLa4Nb2 octahedra that share corners with four equivalent OLa4Nb2 octahedra, corners with sixteen equivalent OLa2Nb2 trigonal pyramids, edges with four equivalent OLa4Nb2 octahedra, and faces with eight equivalent OLa2Nb2 trigonal pyramids. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1748855
title: Materials Data on BaNaY(BO3)2 by Materials Project

description: BaNaY(BO3)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. There are three shorter (2.68 Å) and three longer (2.83 Å) Na–O bond lengths. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.84 Å) and six longer (2.87 Å) Ba–O bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.27 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.26 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Y3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ba2+, one Y3+, and one B3+ atom.
DOI: 10.17188/1748856
title: Materials Data on LiSbWO7 by Materials Project

description: LiWSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li is bonded in a distorted linear geometry to four O atoms. There are two shorter (1.95 Å) and two longer (2.55 Å) Li–O bond lengths. W is bonded to six O atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–41°. There is four shorter (1.94 Å) and two longer (1.95 Å) W–O bond length. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are four shorter (1.99 Å) and two longer (2.03 Å) Sb–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Li atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one W and one Sb atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Li and two equivalent Sb atoms.
DOI: 10.17188/1748857
title: Materials Data on Sc2Co3Si5 by Materials Project

description: Sc2Co3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Sc3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Sc–Si bond distances ranging from 2.74–3.02 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.31 Å) and two longer (2.45 Å) Co–Si bond lengths. In the second Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Co–Si bond distances ranging from 2.19–2.27 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Sc3+ and four equivalent Co2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Sc3+, three Co2+, and four Si+2.40- atoms. There are two shorter (2.46 Å) and two longer (2.70 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Sc3+, three Co2+, and two equivalent Si+2.40- atoms.
DOI: 10.17188/1748858
title: Materials Data on In by Materials Project

description: In is alpha structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are four inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to four equivalent In atoms. All In–In bond lengths are 3.58 Å. In the second In site, In is bonded in a 3-coordinate geometry to ten In atoms. There are three shorter (3.31 Å) and six longer (3.54 Å) In–In bond lengths. In the third In site, In is bonded in a 10-coordinate geometry to ten In atoms. There are a spread of In–In bond distances ranging from 3.07–3.43 Å. In the fourth In site, In is bonded in a 12-coordinate geometry to twelve In atoms. There are two shorter (3.46 Å) and four longer (3.55 Å) In–In bond lengths.
DOI: 10.17188/1748859
title: Materials Data on HfS by Materials Project

description: HfS is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Hf is bonded to six equivalent S atoms to form a mixture of distorted corner, edge, and face-sharing HfS6 pentagonal pyramids. All Hf–S bond lengths are 2.61 Å. S is bonded to six equivalent Hf atoms to form a mixture of distorted corner, edge, and face-sharing SHf6 pentagonal pyramids.
DOI: 10.17188/1748860
title: Materials Data on Sr18Co12O35 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: 10.17188/1748861
title: Materials Data on Mo2P4C14SNCl4 by Materials Project

description: Mo2C5PNSCl4(PC3)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four allylphosphine molecules, one Mo2C5PNSCl4 cluster, and one PC3 cluster. In the Mo2C5PNSCl4 cluster, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a distorted rectangular see-saw-like geometry to one N3-, one S2-, and two Cl1- atoms. The Mo–N bond length is 1.81 Å. The Mo–S bond length is 2.35 Å. There are one shorter (2.41 Å) and one longer (2.44 Å) Mo–Cl bond lengths. In the second Mo6+ site, Mo6+ is bonded in a rectangular see-saw-like geometry to one S2- and three Cl1- atoms. The Mo–S bond length is 2.30 Å. There are a spread of Mo–Cl bond distances ranging from 2.35–2.45 Å. There are five inequivalent C+1.64- sites. In the first C+1.64- site, C+1.64- is bonded in a distorted linear geometry to one C+1.64- and one N3- atom. The C–C bond length is 1.29 Å. The C–N bond length is 1.26 Å. In the second C+1.64- site, C+1.64- is bonded in a single-bond geometry to one C+1.64- atom. In the third C+1.64- site, C+1.64- is bonded in a 3-coordinate geometry to two C+1.64- and one P5+ atom. There is one shorter (1.38 Å) and one longer (1.54 Å) C–C bond length. The C–P bond length is 1.83 Å. In the fourth C+1.64- site, C+1.64- is bonded in a 3-coordinate geometry to three C+1.64- atoms. Both C–C bond lengths are 1.39 Å. In the fifth C+1.64- site, C+1.64- is bonded in a 3-coordinate geometry to two C+1.64- and one P5+ atom. The C–P bond length is 1.77 Å. P5+ is bonded in a 3-coordinate geometry to two C+1.64- and one Cl1- atom. The P–Cl bond length is 2.75 Å. N3- is bonded in a linear geometry to one Mo6+ and one C+1.64- atom. S2- is bonded in a 2-coordinate geometry to two Mo6+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Mo6+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Mo6+ and one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the PC3 cluster, there are three inequivalent C+1.64- sites. In the first C+1.64- site, C+1.64- is bonded in a 3-coordinate geometry to three C+1.64- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) C–C bond length. In the second C+1.64- site, C+1.64- is bonded in a 1-coordinate geometry to two C+1.64- and one P5+ atom. The C–C bond length is 1.51 Å. The C–P bond length is 1.76 Å. In the third C+1.64- site, C+1.64- is bonded in a 3-coordinate geometry to two C+1.64- and one P5+ atom. The C–P bond length is 1.79 Å. P5+ is bonded in a 1-coordinate geometry to two C+1.64- atoms.
DOI: 10.17188/1748862
title: Materials Data on InCuTeSe by Materials Project

description: CuInTeSe is Stannite-like structured and crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. Cu1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form CuTe2Se2 tetrahedra that share corners with four equivalent CuTe2Se2 tetrahedra and corners with eight equivalent InTe2Se2 tetrahedra. Both Cu–Te bond lengths are 2.59 Å. Both Cu–Se bond lengths are 2.48 Å. In3+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form InTe2Se2 tetrahedra that share corners with four equivalent InTe2Se2 tetrahedra and corners with eight equivalent CuTe2Se2 tetrahedra. Both In–Te bond lengths are 2.83 Å. Both In–Se bond lengths are 2.70 Å. Te2- is bonded to two equivalent Cu1+ and two equivalent In3+ atoms to form TeIn2Cu2 tetrahedra that share corners with four equivalent TeIn2Cu2 tetrahedra and corners with eight equivalent SeIn2Cu2 tetrahedra. Se2- is bonded to two equivalent Cu1+ and two equivalent In3+ atoms to form SeIn2Cu2 tetrahedra that share corners with four equivalent SeIn2Cu2 tetrahedra and corners with eight equivalent TeIn2Cu2 tetrahedra.