cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1719604
title: Materials Data on VRe11B4 by Materials Project

description: VRe11B4 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two VRe11B4 sheets oriented in the (0, 1, 0) direction. V is bonded in a 2-coordinate geometry to four equivalent Re and two equivalent B atoms. All V–Re bond lengths are 2.73 Å. Both V–B bond lengths are 2.22 Å. There are six inequivalent Re sites. In the first Re site, Re is bonded in a 2-coordinate geometry to three B atoms. There are two shorter (2.26 Å) and one longer (2.56 Å) Re–B bond lengths. In the second Re site, Re is bonded in a 2-coordinate geometry to three B atoms. There are two shorter (2.26 Å) and one longer (2.58 Å) Re–B bond lengths. In the third Re site, Re is bonded in a 2-coordinate geometry to two equivalent V and three B atoms. There are two shorter (2.28 Å) and one longer (2.46 Å) Re–B bond lengths. In the fourth Re site, Re is bonded in a 2-coordinate geometry to three B atoms. There are two shorter (2.24 Å) and one longer (2.58 Å) Re–B bond lengths. In the fifth Re site, Re is bonded in a distorted L-shaped geometry to two equivalent B atoms. Both Re–B bond lengths are 2.22 Å. In the sixth Re site, Re is bonded in a distorted L-shaped geometry to two equivalent B atoms. Both Re–B bond lengths are 2.24 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 2-coordinate geometry to two equivalent V and six Re atoms. In the second B site, B is bonded in a 6-coordinate geometry to eight Re atoms. In the third B site, B is bonded in a 6-coordinate geometry to eight Re atoms.
DOI: 10.17188/1719605
title: Materials Data on LuCuPbS3 by Materials Project

description: LuCuPbS3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with two equivalent LuS6 octahedra, edges with two equivalent LuS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Lu–S bond distances ranging from 2.67–2.72 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent LuS6 octahedra. There are two shorter (2.32 Å) and two longer (2.39 Å) Cu–S bond lengths. Pb2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.97–3.67 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Lu3+, two equivalent Cu1+, and two equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Lu3+, one Cu1+, and three equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Lu3+, one Cu1+, and three equivalent Pb2+ atoms.
DOI: 10.17188/1719607
title: Materials Data on Zn3Ag(AsO4)3 by Materials Project

description: AgZn3(AsO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ag3+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.26 Å) and two longer (2.36 Å) Ag–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six AsO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.21 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six AsO4 tetrahedra and edges with two ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.22 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There is two shorter (1.72 Å) and two longer (1.75 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–64°. There are a spread of As–O bond distances ranging from 1.68–1.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom. In the sixth O2- site, O2- is bonded to two equivalent Ag3+, one Zn2+, and one As5+ atom to form a mixture of distorted edge and corner-sharing OZnAg2As tetrahedra.
DOI: 10.17188/1719608
title: Materials Data on Hf2MoPd by Materials Project

description: Hf2MoPd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2MoPd ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Mo and one Pd atom. The Hf–Mo bond length is 2.39 Å. The Hf–Pd bond length is 2.53 Å. Mo is bonded in a linear geometry to two equivalent Hf atoms. Pd is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1719609
title: Materials Data on CeCu9Sn4 by Materials Project

description: CeCu9Sn4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to sixteen Cu and eight equivalent Sn atoms. There are eight shorter (3.52 Å) and eight longer (3.85 Å) Ce–Cu bond lengths. All Ce–Sn bond lengths are 3.56 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Ce, six Cu, and four equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.42–3.10 Å. There are two shorter (2.86 Å) and two longer (2.93 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to eight Cu and four equivalent Sn atoms. All Cu–Cu bond lengths are 2.48 Å. All Cu–Sn bond lengths are 2.60 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Ce, eight Cu, and two equivalent Sn atoms. There are two shorter (2.52 Å) and one longer (2.67 Å) Cu–Cu bond lengths. Both Cu–Sn bond lengths are 2.71 Å. Sn is bonded in a 11-coordinate geometry to two equivalent Ce, seven Cu, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.88 Å.
DOI: 10.17188/1719610
title: Materials Data on Fe2CoSe4 by Materials Project

description: Fe2CoSe4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent FeSe6 octahedra, corners with six equivalent CoSe6 octahedra, edges with two equivalent FeSe6 octahedra, a faceface with one FeSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are one shorter (2.44 Å) and five longer (2.48 Å) Fe–Se bond lengths. In the second Fe3+ site, Fe3+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with two equivalent FeSe6 octahedra, edges with four equivalent CoSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–Se bond distances ranging from 2.37–2.49 Å. Co2+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with two equivalent CoSe6 octahedra, edges with four equivalent FeSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–Se bond distances ranging from 2.36–2.51 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two equivalent Co2+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Co2+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Fe3+ and one Co2+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Co2+ atoms.
DOI: 10.17188/1719611
title: Materials Data on Ta4Ga(Te3Se)2 by Materials Project

description: Ta4Ga(Te3Se)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ta+3.25+ sites. In the first Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to five Te2- and one Se2- atom. There are a spread of Ta–Te bond distances ranging from 2.74–3.02 Å. The Ta–Se bond length is 2.53 Å. In the second Ta+3.25+ site, Ta+3.25+ is bonded in a 6-coordinate geometry to four Te2- and two equivalent Se2- atoms. There are a spread of Ta–Te bond distances ranging from 2.75–3.04 Å. Both Ta–Se bond lengths are 2.57 Å. Ga3+ is bonded in a tetrahedral geometry to four Te2- atoms. All Ga–Te bond lengths are 2.65 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form a mixture of edge and corner-sharing TeTa3Ga tetrahedra. In the second Te2- site, Te2- is bonded to three Ta+3.25+ and one Ga3+ atom to form a mixture of edge and corner-sharing TeTa3Ga tetrahedra. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three Ta+3.25+ atoms. Se2- is bonded in a 5-coordinate geometry to three Ta+3.25+ atoms.
DOI: 10.17188/1719612
title: Materials Data on Y3Fe5O12 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: 10.17188/1719613
title: Materials Data on Ti3Be by Materials Project

description: BeTi3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Be is bonded to twelve Ti atoms to form BeTi12 cuboctahedra that share corners with four equivalent BeTi12 cuboctahedra, corners with eight equivalent TiTi8Be4 cuboctahedra, edges with eight equivalent BeTi12 cuboctahedra, edges with sixteen equivalent TiTi8Be4 cuboctahedra, faces with four equivalent BeTi12 cuboctahedra, and faces with fourteen TiTi8Be4 cuboctahedra. There are four shorter (2.72 Å) and eight longer (2.78 Å) Be–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Be and eight Ti atoms to form TiTi8Be4 cuboctahedra that share corners with twelve equivalent TiTi8Be4 cuboctahedra, edges with eight equivalent BeTi12 cuboctahedra, edges with sixteen TiTi8Be4 cuboctahedra, faces with four equivalent BeTi12 cuboctahedra, and faces with fourteen TiTi8Be4 cuboctahedra. There are four shorter (2.72 Å) and four longer (2.78 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to four equivalent Be and eight equivalent Ti atoms to form TiTi8Be4 cuboctahedra that share corners with four equivalent TiTi8Be4 cuboctahedra, corners with eight equivalent BeTi12 cuboctahedra, edges with twenty-four TiTi8Be4 cuboctahedra, faces with six equivalent BeTi12 cuboctahedra, and faces with twelve TiTi8Be4 cuboctahedra.
DOI: 10.17188/1719614
title: Materials Data on Sr2CaReO6 by Materials Project

description: Sr2CaReO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.93 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There are four shorter (2.31 Å) and two longer (2.32 Å) Ca–O bond lengths. Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There is four shorter (1.94 Å) and two longer (1.95 Å) Re–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ca2+, and one Re6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ca2+, and one Re6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ca2+, and one Re6+ atom.
DOI: 10.17188/1719615
title: Materials Data on KP2(HO2)4 by Materials Project

description: KP2(HO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.80–2.93 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are four inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.45 Å) H–O bond length. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.45 Å) H–O bond length. In the fourth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one P and two H atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K, one P, and one H atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one P, and one H atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one P, and one H atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K, one P, and one H atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one P and one H atom.
DOI: 10.17188/1719616
title: Materials Data on Li3V3O3F5 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: 10.17188/1719617
title: Materials Data on Eu5Ta4O15 by Materials Project

description: Eu5Ta4O15 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to twelve O2- atoms to form EuO12 cuboctahedra that share corners with six equivalent EuO12 cuboctahedra and faces with eight TaO6 octahedra. There are six shorter (2.80 Å) and six longer (2.85 Å) Eu–O bond lengths. In the second Eu2+ site, Eu2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Eu–O bond distances ranging from 2.49–3.13 Å. In the third Eu2+ site, Eu2+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.50 Å) and six longer (2.89 Å) Eu–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with three equivalent EuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are three shorter (1.98 Å) and three longer (2.04 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra and a faceface with one EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. There are three shorter (1.90 Å) and three longer (2.15 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Eu2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Eu2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Eu2+ and one Ta5+ atom.
DOI: 10.17188/1719618
title: Materials Data on Na5FeO4 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: 10.17188/1719619
title: Materials Data on Nb2CrOs by Materials Project

description: Nb2CrOs is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb is bonded in a distorted body-centered cubic geometry to four equivalent Cr and four equivalent Os atoms. All Nb–Cr bond lengths are 2.73 Å. All Nb–Os bond lengths are 2.73 Å. Cr is bonded in a 8-coordinate geometry to eight equivalent Nb and six equivalent Os atoms. All Cr–Os bond lengths are 3.15 Å. Os is bonded in a distorted body-centered cubic geometry to eight equivalent Nb and six equivalent Cr atoms.
DOI: 10.17188/1719620
title: Materials Data on Fe5SiC by Materials Project

description: Fe5SiC crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted water-like geometry to one Fe, two equivalent Si, and two C atoms. The Fe–Fe bond length is 2.53 Å. There are one shorter (2.28 Å) and one longer (2.45 Å) Fe–Si bond lengths. Both Fe–C bond lengths are 1.98 Å. In the second Fe site, Fe is bonded in a distorted water-like geometry to two equivalent Si and two C atoms. Both Fe–Si bond lengths are 2.32 Å. There is one shorter (1.97 Å) and one longer (1.98 Å) Fe–C bond length. In the third Fe site, Fe is bonded in a distorted linear geometry to two equivalent Si and two C atoms. Both Fe–Si bond lengths are 2.58 Å. There are one shorter (2.14 Å) and one longer (2.17 Å) Fe–C bond lengths. In the fourth Fe site, Fe is bonded in a single-bond geometry to one Fe, three equivalent Si, and one C atom. The Fe–Fe bond length is 2.52 Å. There are a spread of Fe–Si bond distances ranging from 2.54–2.73 Å. The Fe–C bond length is 2.02 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to one Fe, three equivalent Si, and one C atom. The Fe–Fe bond length is 2.57 Å. There are a spread of Fe–Si bond distances ranging from 2.53–2.75 Å. The Fe–C bond length is 2.01 Å. In the sixth Fe site, Fe is bonded in a 3-coordinate geometry to six Fe, two equivalent Si, and two C atoms. Both Fe–Si bond lengths are 2.48 Å. There are one shorter (2.64 Å) and one longer (2.76 Å) Fe–C bond lengths. Si is bonded to twelve Fe atoms to form a mixture of distorted edge, face, and corner-sharing SiFe12 cuboctahedra. There are two inequivalent C sites. In the first C site, C is bonded in a 7-coordinate geometry to eight Fe atoms. In the second C site, C is bonded in a 7-coordinate geometry to eight Fe atoms.
DOI: 10.17188/1719621
title: Materials Data on ZrUC2 by Materials Project

description: UZrC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U4+ is bonded to six equivalent C4- atoms to form UC6 octahedra that share corners with six equivalent ZrC6 octahedra, edges with six equivalent UC6 octahedra, and edges with six equivalent ZrC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–C bond lengths are 2.43 Å. Zr4+ is bonded to six equivalent C4- atoms to form ZrC6 octahedra that share corners with six equivalent UC6 octahedra, edges with six equivalent UC6 octahedra, and edges with six equivalent ZrC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–C bond lengths are 2.42 Å. C4- is bonded to three equivalent U4+ and three equivalent Zr4+ atoms to form a mixture of edge and corner-sharing CZr3U3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1719623
title: Materials Data on Nd3Pa by Materials Project

description: PaNd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pa is bonded to twelve equivalent Nd atoms to form PaNd12 cuboctahedra that share corners with six equivalent PaNd12 cuboctahedra, corners with twelve equivalent NdNd8Pa4 cuboctahedra, edges with eighteen equivalent NdNd8Pa4 cuboctahedra, faces with eight equivalent PaNd12 cuboctahedra, and faces with twelve equivalent NdNd8Pa4 cuboctahedra. All Pa–Nd bond lengths are 3.56 Å. Nd is bonded to four equivalent Pa and eight equivalent Nd atoms to form distorted NdNd8Pa4 cuboctahedra that share corners with four equivalent PaNd12 cuboctahedra, corners with fourteen equivalent NdNd8Pa4 cuboctahedra, edges with six equivalent PaNd12 cuboctahedra, edges with twelve equivalent NdNd8Pa4 cuboctahedra, faces with four equivalent PaNd12 cuboctahedra, and faces with sixteen equivalent NdNd8Pa4 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.50–3.63 Å.
DOI: 10.17188/1719624
title: Materials Data on CoPtF6 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: 10.17188/1719625
title: Materials Data on PrPS by Materials Project

description: PrPS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (3.24 Å) and two longer (3.29 Å) Pr–P bond lengths. There are a spread of Pr–S bond distances ranging from 2.88–3.01 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (3.00 Å) and two longer (3.23 Å) Pr–P bond lengths. There are a spread of Pr–S bond distances ranging from 2.86–2.95 Å. P1- is bonded in a distorted hexagonal planar geometry to four Pr3+ and two equivalent P1- atoms. There are one shorter (2.24 Å) and one longer (2.28 Å) P–P bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr5 trigonal bipyramids.
DOI: 10.17188/1719626
title: Materials Data on Y2Te3 by Materials Project

description: Y2Te3 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one tellurium molecule and two YTe clusters. In each YTe cluster, Y3+ is bonded in a single-bond geometry to one Te2- atom. The Y–Te bond length is 2.63 Å. Te2- is bonded in a single-bond geometry to one Y3+ atom.