cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1656283
title: Materials Data on Sb3IO4 by Materials Project

description: Sb3O4I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and two equivalent I1- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.12 Å. There are one shorter (3.38 Å) and one longer (3.59 Å) Sb–I bond lengths. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one I1- atom. There are a spread of Sb–O bond distances ranging from 2.01–2.07 Å. The Sb–I bond length is 3.66 Å. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.30 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one I1- atom. There are a spread of Sb–O bond distances ranging from 2.01–2.07 Å. The Sb–I bond length is 3.59 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.29 Å. In the sixth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and two equivalent I1- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.12 Å. There are one shorter (3.38 Å) and one longer (3.57 Å) Sb–I bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ and two I1- atoms. There are one shorter (3.59 Å) and one longer (3.64 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and two equivalent I1- atoms. There are one shorter (3.87 Å) and one longer (3.96 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ and one I1- atom. The O–I bond length is 3.91 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and two equivalent I1- atoms. There are one shorter (3.90 Å) and one longer (3.94 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and three equivalent I1- atoms. There are a spread of O–I bond distances ranging from 3.57–3.84 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and three equivalent I1- atoms. There are a spread of O–I bond distances ranging from 3.57–3.84 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ and one I1- atom. The O–I bond length is 3.91 Å. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ and two I1- atoms. There are one shorter (3.58 Å) and one longer (3.64 Å) O–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to three Sb3+ and eight O2- atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to three Sb3+ and eight O2- atoms.
DOI: 10.17188/1656284
title: Materials Data on CS3 by Materials Project

description: CS3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen carbonotrithioic acid molecules. C2- is bonded in a trigonal planar geometry to three S+0.67+ atoms. All C–S bond lengths are 1.67 Å. There are three inequivalent S+0.67+ sites. In the first S+0.67+ site, S+0.67+ is bonded in a single-bond geometry to one C2- atom. In the second S+0.67+ site, S+0.67+ is bonded in a single-bond geometry to one C2- atom. In the third S+0.67+ site, S+0.67+ is bonded in a single-bond geometry to one C2- atom.
DOI: 10.17188/1656285
title: Materials Data on Cu7Si6 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: 10.17188/1656287
title: Materials Data on Ti2Co3Sn2 by Materials Project

description: Ti2Co3Sn2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 7-coordinate geometry to seven Co and six Sn atoms. There are a spread of Ti–Co bond distances ranging from 2.56–2.63 Å. There are three shorter (2.99 Å) and three longer (3.11 Å) Ti–Sn bond lengths. In the second Ti site, Ti is bonded in a 11-coordinate geometry to five Co and six Sn atoms. There are a spread of Ti–Co bond distances ranging from 2.57–2.65 Å. There are three shorter (2.92 Å) and three longer (2.97 Å) Ti–Sn bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted body-centered cubic geometry to four Ti and four Sn atoms. There are one shorter (2.63 Å) and three longer (2.64 Å) Co–Sn bond lengths. In the second Co site, Co is bonded in a body-centered cubic geometry to four Ti and four Sn atoms. There are three shorter (2.55 Å) and one longer (2.58 Å) Co–Sn bond lengths. In the third Co site, Co is bonded in a distorted body-centered cubic geometry to four Ti and four Sn atoms. All Co–Sn bond lengths are 2.64 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six Ti and seven Co atoms. In the second Sn site, Sn is bonded in a 11-coordinate geometry to six Ti and five Co atoms.
DOI: 10.17188/1656288
title: Materials Data on U5ClO12 by Materials Project

description: U5O12Cl crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are three inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with three equivalent UO6 octahedra, corners with three UO7 pentagonal bipyramids, and edges with two UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–34°. There are a spread of U–O bond distances ranging from 2.08–2.29 Å. In the second U5+ site, U5+ is bonded to six O2- and one Cl1- atom to form distorted UClO6 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, corners with three equivalent UClO6 pentagonal bipyramids, an edgeedge with one UO6 octahedra, and edges with two UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of U–O bond distances ranging from 2.08–2.38 Å. The U–Cl bond length is 2.76 Å. In the third U5+ site, U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, edges with two equivalent UO6 octahedra, and edges with two equivalent UClO6 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of U–O bond distances ranging from 2.08–2.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three U5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three U5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three U5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three U5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. Cl1- is bonded in a 2-coordinate geometry to two equivalent U5+ atoms.
DOI: 10.17188/1656289
title: Materials Data on SrCa7Mn8O20 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: 10.17188/1656290
title: Materials Data on MnCu3(SeO3)4 by Materials Project

description: MnCu3(SeO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Mn–O bond distances ranging from 2.07–2.44 Å. There are three inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Cu–O bond distances ranging from 2.00–2.49 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Cu–O bond distances ranging from 1.96–2.51 Å. In the third Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Cu–O bond distances ranging from 1.94–2.55 Å. There are two inequivalent Se3+ sites. In the first Se3+ site, Se3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.80 Å. In the second Se3+ site, Se3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.74 Å) and two longer (1.77 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Cu+1.67+ and one Se3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Mn7+, one Cu+1.67+, and one Se3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mn7+, one Cu+1.67+, and one Se3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+1.67+ and one Se3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+1.67+ and one Se3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn7+, one Cu+1.67+, and one Se3+ atom.
DOI: 10.17188/1656291
title: Materials Data on Si2H5CNCl4 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: 10.17188/1656292
title: Materials Data on Er(BC)2 by Materials Project

description: ErB2C2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight equivalent B and eight equivalent C atoms. All Er–B bond lengths are 2.72 Å. All Er–C bond lengths are 2.69 Å. B is bonded in a 2-coordinate geometry to four equivalent Er and two equivalent C atoms. Both B–C bond lengths are 1.60 Å. C is bonded in a 2-coordinate geometry to four equivalent Er, two equivalent B, and one C atom. The C–C bond length is 1.42 Å.
DOI: 10.17188/1656293
title: Materials Data on Sr3Zr by Materials Project

description: Sr3Zr is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to eight Sr and four equivalent Zr atoms to form distorted SrSr8Zr4 cuboctahedra that share corners with twelve equivalent SrSr8Zr4 cuboctahedra, edges with eight equivalent ZrSr12 cuboctahedra, edges with sixteen SrSr8Zr4 cuboctahedra, faces with four equivalent ZrSr12 cuboctahedra, and faces with fourteen SrSr8Zr4 cuboctahedra. There are four shorter (3.90 Å) and four longer (3.93 Å) Sr–Sr bond lengths. All Sr–Zr bond lengths are 3.90 Å. In the second Sr site, Sr is bonded to eight equivalent Sr and four equivalent Zr atoms to form SrSr8Zr4 cuboctahedra that share corners with four equivalent SrSr8Zr4 cuboctahedra, corners with eight equivalent ZrSr12 cuboctahedra, edges with twenty-four SrSr8Zr4 cuboctahedra, faces with six equivalent ZrSr12 cuboctahedra, and faces with twelve SrSr8Zr4 cuboctahedra. All Sr–Zr bond lengths are 3.93 Å. Zr is bonded to twelve Sr atoms to form ZrSr12 cuboctahedra that share corners with four equivalent ZrSr12 cuboctahedra, corners with eight equivalent SrSr8Zr4 cuboctahedra, edges with eight equivalent ZrSr12 cuboctahedra, edges with sixteen equivalent SrSr8Zr4 cuboctahedra, faces with four equivalent ZrSr12 cuboctahedra, and faces with fourteen SrSr8Zr4 cuboctahedra.
DOI: 10.17188/1656294
title: Materials Data on ZnFeO3 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: 10.17188/1656295
title: Materials Data on Ba2DyCl7 by Materials Project

description: Ba2DyCl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.12–3.36 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.12–3.39 Å. Dy3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Cl1- atoms. There are a spread of Dy–Cl bond distances ranging from 2.67–2.80 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Ba2+ and one Dy3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Dy tetrahedra. In the second Cl1- site, Cl1- is bonded to three Ba2+ and one Dy3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Dy tetrahedra. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Dy3+ atom. In the fourth Cl1- site, Cl1- is bonded to three Ba2+ and one Dy3+ atom to form a mixture of edge and corner-sharing ClBa3Dy tetrahedra. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Dy3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Dy3+ atom. In the seventh Cl1- site, Cl1- is bonded to three Ba2+ and one Dy3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Dy tetrahedra.
DOI: 10.17188/1656296
title: Materials Data on Gd2AlNi2 by Materials Project

description: AlGd2Ni2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Gd is bonded in a 10-coordinate geometry to six equivalent Ni atoms. There are a spread of Gd–Ni bond distances ranging from 2.89–3.00 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Gd, one Ni, and two equivalent Al atoms. The Ni–Ni bond length is 2.52 Å. There are one shorter (2.55 Å) and one longer (2.56 Å) Ni–Al bond lengths. Al is bonded to four equivalent Ni atoms to form distorted edge-sharing AlNi4 cuboctahedra.
DOI: 10.17188/1656297
title: Materials Data on Li9V3P8O29 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: 10.17188/1656298
title: Materials Data on K2Cr2O7 by Materials Project

description: K2Cr2O7 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two K2Cr2O7 sheets oriented in the (1, 0, 0) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.95 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.59–2.72 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.77 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.68–1.90 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a linear geometry to two Cr6+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two K1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Cr6+ atom.
DOI: 10.17188/1656299
title: Materials Data on Y3(SiNi3)2 by Materials Project

description: Y3(Ni3Si)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Si atoms. There are four shorter (2.83 Å) and four longer (2.93 Å) Y–Ni bond lengths. All Y–Si bond lengths are 3.12 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Y, four equivalent Ni, and two equivalent Si atoms. All Ni–Ni bond lengths are 2.54 Å. Both Ni–Si bond lengths are 2.41 Å. Si is bonded to six equivalent Y and six equivalent Ni atoms to form a mixture of face and corner-sharing SiY6Ni6 cuboctahedra.
DOI: 10.17188/1656300
title: Materials Data on Sr2(SbPt)3 by Materials Project

description: Sr2(PtSb)3 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Sr2(PtSb)3 ribbon oriented in the (0, 0, 1) direction. Sr2+ is bonded in a linear geometry to one Pt+0.67- and one Sb+0.67- atom. The Sr–Pt bond length is 2.70 Å. The Sr–Sb bond length is 3.19 Å. There are two inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded in a linear geometry to one Sr2+ and one Sb+0.67- atom. The Pt–Sb bond length is 2.51 Å. In the second Pt+0.67- site, Pt+0.67- is bonded in a linear geometry to two equivalent Sb+0.67- atoms. Both Pt–Sb bond lengths are 2.42 Å. There are two inequivalent Sb+0.67- sites. In the first Sb+0.67- site, Sb+0.67- is bonded in a linear geometry to one Sr2+ and one Pt+0.67- atom. In the second Sb+0.67- site, Sb+0.67- is bonded in a linear geometry to two equivalent Pt+0.67- atoms.
DOI: 10.17188/1656301
title: Materials Data on RbVCu3Se4 by Materials Project

description: RbVCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Rb1+ is bonded to four equivalent Se2- atoms to form RbSe4 tetrahedra that share corners with four equivalent VSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Rb–Se bond lengths are 3.01 Å. V4+ is bonded to four equivalent Se2- atoms to form VSe4 tetrahedra that share corners with four equivalent RbSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All V–Se bond lengths are 2.32 Å. Cu1+ is bonded to four equivalent Se2- atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent RbSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent VSe4 tetrahedra. All Cu–Se bond lengths are 2.57 Å. Se2- is bonded to one Rb1+, one V4+, and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeRbVCu3 trigonal bipyramids.
DOI: 10.17188/1656302
title: Materials Data on KMn2(MoO5)2 by Materials Project

description: KMn2(MoO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.29 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MoO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Mo6+, and one Mn+3.50+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and two equivalent Mn+3.50+ atoms.
DOI: 10.17188/1656303
title: Materials Data on Rb(AsRh)2 by Materials Project

description: Rb(RhAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb is bonded in a body-centered cubic geometry to eight equivalent As atoms. All Rb–As bond lengths are 3.60 Å. Rh is bonded to four equivalent As atoms to form a mixture of edge and corner-sharing RhAs4 tetrahedra. All Rh–As bond lengths are 2.45 Å. As is bonded in a 8-coordinate geometry to four equivalent Rb and four equivalent Rh atoms.
DOI: 10.17188/1656304
title: Materials Data on Pr2(NiAs)3 by Materials Project

description: Pr2(NiAs)3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Pr2(NiAs)3 ribbon oriented in the (0, 0, 1) direction. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a linear geometry to one Ni1+ and one As3- atom. The Pr–Ni bond length is 2.25 Å. The Pr–As bond length is 2.64 Å. In the second Pr3+ site, Pr3+ is bonded in a linear geometry to one Ni1+ and one As3- atom. The Pr–Ni bond length is 2.25 Å. The Pr–As bond length is 2.64 Å. There are three inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a linear geometry to one Pr3+ and one As3- atom. The Ni–As bond length is 2.17 Å. In the second Ni1+ site, Ni1+ is bonded in a linear geometry to one Pr3+ and one As3- atom. The Ni–As bond length is 2.17 Å. In the third Ni1+ site, Ni1+ is bonded in a linear geometry to two As3- atoms. Both Ni–As bond lengths are 2.21 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a linear geometry to one Pr3+ and one Ni1+ atom. In the second As3- site, As3- is bonded in a linear geometry to one Pr3+ and one Ni1+ atom. In the third As3- site, As3- is bonded in a linear geometry to two Ni1+ atoms.
DOI: 10.17188/1656305
title: Materials Data on Te(WO4)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