cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1674401
title: Materials Data on SrMg6B by Materials Project

description: SrMg6B crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded in a 10-coordinate geometry to two equivalent Sr, twelve Mg, and two equivalent B atoms. Both Sr–Sr bond lengths are 3.98 Å. There are a spread of Sr–Mg bond distances ranging from 3.27–3.92 Å. Both Sr–B bond lengths are 3.43 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted water-like geometry to one Sr, two equivalent Mg, and two equivalent B atoms. Both Mg–Mg bond lengths are 3.11 Å. Both Mg–B bond lengths are 2.44 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Sr and six Mg atoms. There are four shorter (3.02 Å) and two longer (3.17 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Sr, two equivalent Mg, and one B atom. The Mg–B bond length is 2.74 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to four equivalent Sr and six Mg atoms. B is bonded in a 6-coordinate geometry to two equivalent Sr and six Mg atoms.
DOI: 10.17188/1674402
title: Materials Data on NbNCl6 by Materials Project

description: (NbCl6)2N2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ammonia molecules and four NbCl6 clusters. In each NbCl6 cluster, Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.36–2.39 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.
DOI: 10.17188/1674403
title: Materials Data on V3H5O8 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: 10.17188/1674404
title: Materials Data on MgFe3Co5O16 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: 10.17188/1674405
title: Materials Data on Sr5(SnAs3)2 by Materials Project

description: Sr5Sn2As6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six As3- atoms to form SrAs6 octahedra that share corners with five SrAs6 octahedra, corners with six equivalent SrAs7 pentagonal bipyramids, corners with four equivalent SnAs4 tetrahedra, edges with two equivalent SrAs6 octahedra, an edgeedge with one SrAs7 pentagonal bipyramid, edges with two equivalent SnAs4 tetrahedra, a faceface with one SrAs6 octahedra, and faces with two equivalent SrAs7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 28–55°. There are a spread of Sr–As bond distances ranging from 3.14–3.25 Å. In the second Sr2+ site, Sr2+ is bonded to seven As3- atoms to form distorted SrAs7 pentagonal bipyramids that share corners with nine SrAs6 octahedra, corners with four equivalent SnAs4 tetrahedra, edges with two SrAs6 octahedra, edges with two equivalent SrAs7 pentagonal bipyramids, edges with two equivalent SnAs4 tetrahedra, faces with two equivalent SrAs6 octahedra, and faces with three equivalent SrAs7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 23–52°. There are a spread of Sr–As bond distances ranging from 3.31–3.42 Å. In the third Sr2+ site, Sr2+ is bonded to six As3- atoms to form SrAs6 octahedra that share corners with six equivalent SrAs6 octahedra, corners with six equivalent SrAs7 pentagonal bipyramids, edges with two equivalent SrAs6 octahedra, edges with two equivalent SrAs7 pentagonal bipyramids, edges with four equivalent SnAs4 tetrahedra, and faces with two equivalent SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are two shorter (3.24 Å) and four longer (3.25 Å) Sr–As bond lengths. Sn4+ is bonded to four As3- atoms to form SnAs4 tetrahedra that share corners with four equivalent SrAs6 octahedra, corners with four equivalent SrAs7 pentagonal bipyramids, corners with two equivalent SnAs4 tetrahedra, edges with four SrAs6 octahedra, and edges with two equivalent SrAs7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Sn–As bond distances ranging from 2.65–2.73 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded to six Sr2+ and one Sn4+ atom to form a mixture of distorted corner, edge, and face-sharing AsSr6Sn pentagonal bipyramids. In the second As3- site, As3- is bonded to six Sr2+ and one Sn4+ atom to form a mixture of distorted corner, edge, and face-sharing AsSr6Sn pentagonal bipyramids. In the third As3- site, As3- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1674406
title: Materials Data on Sr3U by Materials Project

description: Sr3U is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent U atoms. All Sr–Sr bond lengths are 4.08 Å. All Sr–U bond lengths are 4.08 Å. In the second Sr site, Sr is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. U is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1674407
title: Materials Data on MnHg3F6 by Materials Project

description: MnHg3F6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn2+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (1.89 Å) and two longer (2.14 Å) Mn–F bond lengths. There are three inequivalent Hg+1.33+ sites. In the first Hg+1.33+ site, Hg+1.33+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Hg–F bond distances ranging from 2.07–2.69 Å. In the second Hg+1.33+ site, Hg+1.33+ is bonded in a linear geometry to two equivalent F1- atoms. Both Hg–F bond lengths are 2.69 Å. In the third Hg+1.33+ site, Hg+1.33+ is bonded in a linear geometry to two equivalent F1- atoms. Both Hg–F bond lengths are 2.77 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Mn2+ and two Hg+1.33+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn2+ and one Hg+1.33+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Mn2+ and two Hg+1.33+ atoms.
DOI: 10.17188/1674409
title: Materials Data on Li2TiFe2O5 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: 10.17188/1674410
title: Materials Data on Ba10MgMn6(O12F)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: 10.17188/1674411
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Low Tridymite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.70 Å) and two longer (2.71 Å) Ce–Se bond lengths. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are one shorter (2.69 Å) and three longer (2.70 Å) Ce–Se bond lengths. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are three shorter (2.70 Å) and one longer (2.71 Å) Ce–Se bond lengths. In the fourth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are one shorter (2.70 Å) and three longer (2.71 Å) Ce–Se bond lengths. In the fifth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are one shorter (2.70 Å) and three longer (2.71 Å) Ce–Se bond lengths. In the sixth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are three shorter (2.70 Å) and one longer (2.71 Å) Ce–Se bond lengths. In the seventh Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are one shorter (2.70 Å) and three longer (2.71 Å) Ce–Se bond lengths. In the eighth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.70–2.72 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the ninth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the tenth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the eleventh Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the twelfth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the thirteenth Se2- site, Se2- is bonded in a linear geometry to two Ce4+ atoms. In the fourteenth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fifteenth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the sixteenth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms.
DOI: 10.17188/1674412
title: Materials Data on K2CuP4(HO2)8 by Materials Project

description: K2CuP4(HO2)8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.04 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.09 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.01–2.49 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are four 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 linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.47 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.49 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Cu2+, and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one K1+, one Cu2+, and two equivalent H1+ atoms.
DOI: 10.17188/1674413
title: Materials Data on Sm2CdAu2 by Materials Project

description: Sm2Au2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent Cd atoms. There are two shorter (2.99 Å) and four longer (3.10 Å) Sm–Au bond lengths. All Sm–Cd bond lengths are 3.57 Å. Au is bonded in a 9-coordinate geometry to six equivalent Sm and two equivalent Cd atoms. Both Au–Cd bond lengths are 3.21 Å. Cd is bonded to eight equivalent Sm and four equivalent Au atoms to form a mixture of distorted corner and face-sharing CdSm8Au4 cuboctahedra.
DOI: 10.17188/1674414
title: Materials Data on Sc3Si6N11 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: 10.17188/1674415
title: Materials Data on La3ZrGa5O14 by Materials Project

description: La3ZrGa5O14 is Esseneite-like structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.94 Å. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Zr–O bond lengths are 2.12 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is one shorter (1.82 Å) and three longer (1.88 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There is two shorter (1.87 Å) and two longer (1.89 Å) Ga–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Zr4+, and one Ga3+ atom. In the second O2- site, O2- is bonded to three equivalent La3+ and one Ga3+ atom to form distorted corner-sharing OLa3Ga tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and two Ga3+ atoms.
DOI: 10.17188/1674416
title: Materials Data on NiP2H24(C2O7)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: 10.17188/1674417
title: Materials Data on Rb2U(PtS2)3 by Materials Project

description: Rb2U(PtS2)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. All Rb–S bond lengths are 3.30 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.63–3.82 Å. U6+ is bonded in a distorted pentagonal pyramidal geometry to six S2- atoms. There are four shorter (2.72 Å) and two longer (2.74 Å) U–S bond lengths. There are two inequivalent Pt+1.33+ sites. In the first Pt+1.33+ site, Pt+1.33+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.37 Å) and two longer (2.38 Å) Pt–S bond lengths. In the second Pt+1.33+ site, Pt+1.33+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pt–S bond lengths are 2.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Rb1+, one U6+, and two Pt+1.33+ atoms. In the second S2- site, S2- is bonded to three Rb1+, one U6+, and two equivalent Pt+1.33+ atoms to form a mixture of distorted edge, face, and corner-sharing SRb3UPt2 octahedra. The corner-sharing octahedra tilt angles range from 29–77°.
DOI: 10.17188/1674418
title: Materials Data on NbCoO4 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: 10.17188/1674419
title: Materials Data on Lu6FeBi2 by Materials Project

description: Lu6FeBi2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Bi atoms. Both Lu–Fe bond lengths are 2.78 Å. Both Lu–Bi bond lengths are 3.22 Å. In the second Lu site, Lu is bonded in a 5-coordinate geometry to one Fe and four equivalent Bi atoms. The Lu–Fe bond length is 3.12 Å. All Lu–Bi bond lengths are 3.26 Å. Fe is bonded in a 9-coordinate geometry to nine Lu atoms. Bi is bonded in a 9-coordinate geometry to nine Lu atoms.
DOI: 10.17188/1674420
title: Materials Data on Nb2ReW by Materials Project

description: Nb2WRe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Nb2WRe ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to one W and one Re atom. The Nb–W bond length is 2.31 Å. The Nb–Re bond length is 2.27 Å. W is bonded in a linear geometry to two equivalent Nb atoms. Re is bonded in a linear geometry to two equivalent Nb atoms.
DOI: 10.17188/1674422
title: Materials Data on Er2InNi2 by Materials Project

description: Er2Ni2In crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent In atoms. There are four shorter (2.79 Å) and two longer (2.91 Å) Er–Ni bond lengths. All Er–In bond lengths are 3.31 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Er, two equivalent Ni, and one In atom. Both Ni–Ni bond lengths are 2.43 Å. The Ni–In bond length is 2.82 Å. In is bonded in a distorted q6 geometry to eight equivalent Er and two equivalent Ni atoms.
DOI: 10.17188/1674425
title: Materials Data on TlFe(SeO4)2 by Materials Project

description: FeTl(SeO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent O2- atoms to form distorted FeO6 pentagonal pyramids that share corners with six equivalent SeO4 tetrahedra. All Fe–O bond lengths are 2.03 Å. Tl1+ is bonded in a 12-coordinate geometry to six equivalent O2- atoms. All Tl–O bond lengths are 3.18 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent FeO6 pentagonal pyramids. There is one shorter (1.65 Å) and three longer (1.68 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one Se6+ atom.
DOI: 10.17188/1674426
title: Materials Data on PrHgPd by Materials Project

description: PrPdHg crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to five Pd and six equivalent Hg atoms. There are four shorter (3.12 Å) and one longer (3.14 Å) Pr–Pd bond lengths. There are two shorter (3.32 Å) and four longer (3.41 Å) Pr–Hg bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Hg atoms. All Pd–Hg bond lengths are 2.88 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Hg atoms. All Pd–Hg bond lengths are 2.94 Å. Hg is bonded in a distorted q6 geometry to six equivalent Pr and four Pd atoms.
DOI: 10.17188/1674427
title: Materials Data on Cu2SiTe3 by Materials Project

description: Cu2SiTe3 is Chalcopyrite-like structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five equivalent SiTe4 tetrahedra and corners with seven equivalent CuTe4 tetrahedra. All Cu–Te bond lengths are 2.58 Å. Si4+ is bonded to four Te2- atoms to form SiTe4 tetrahedra that share corners with two equivalent SiTe4 tetrahedra and corners with ten equivalent CuTe4 tetrahedra. There are two shorter (2.54 Å) and two longer (2.64 Å) Si–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Cu1+ and two equivalent Si4+ atoms to form corner-sharing TeCu2Si2 tetrahedra. In the second Te2- site, Te2- is bonded to three equivalent Cu1+ and one Si4+ atom to form corner-sharing TeCu3Si tetrahedra.