cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1723268
title: Materials Data on Na4Eu2SnP4 by Materials Project

description: Na4Eu2SnP4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three P3- atoms. There are a spread of Na–P bond distances ranging from 2.90–3.11 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Na–P bond distances ranging from 2.83–3.24 Å. In the third Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 trigonal pyramids that share corners with three equivalent EuP5 square pyramids, corners with two equivalent SnP4 tetrahedra, corners with six NaP4 trigonal pyramids, an edgeedge with one EuP5 square pyramid, and an edgeedge with one SnP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.85–3.11 Å. In the fourth Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 trigonal pyramids that share a cornercorner with one EuP5 square pyramid, corners with two equivalent SnP4 tetrahedra, corners with four equivalent NaP4 trigonal pyramids, edges with two equivalent EuP5 square pyramids, and an edgeedge with one SnP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.90–3.27 Å. There are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to five P3- atoms to form distorted EuP5 square pyramids that share corners with two equivalent EuP5 square pyramids, a cornercorner with one SnP4 tetrahedra, corners with four NaP4 trigonal pyramids, edges with two equivalent SnP4 tetrahedra, and edges with three NaP4 trigonal pyramids. There are a spread of Eu–P bond distances ranging from 3.02–3.24 Å. In the second Eu2+ site, Eu2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Eu–P bond distances ranging from 2.98–3.52 Å. Sn4+ is bonded to four P3- atoms to form SnP4 tetrahedra that share a cornercorner with one EuP5 square pyramid, corners with four NaP4 trigonal pyramids, edges with two equivalent EuP5 square pyramids, and edges with two NaP4 trigonal pyramids. There are a spread of Sn–P bond distances ranging from 2.51–2.60 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to four Na1+, three Eu2+, and one Sn4+ atom. In the second P3- site, P3- is bonded in a 7-coordinate geometry to three Na1+, three Eu2+, and one Sn4+ atom. In the third P3- site, P3- is bonded in a 8-coordinate geometry to four Na1+, three Eu2+, and one Sn4+ atom. In the fourth P3- site, P3- is bonded in a 7-coordinate geometry to four Na1+, two equivalent Eu2+, and one Sn4+ atom.
DOI: 10.17188/1723271
title: Materials Data on Sc2NiB2Ir5 by Materials Project

description: Sc2Ir5NiB2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 1-coordinate geometry to ten Ir and three equivalent B atoms. There are a spread of Sc–Ir bond distances ranging from 2.79–2.95 Å. There are one shorter (2.62 Å) and two longer (2.86 Å) Sc–B bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Ni, and two equivalent B atoms. Both Ir–Ni bond lengths are 2.61 Å. Both Ir–B bond lengths are 2.21 Å. In the second Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Ir–B bond lengths are 2.26 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Ir atoms.
DOI: 10.17188/1723272
title: Materials Data on ZrCrCuS4 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: 10.17188/1723273
title: Materials Data on PrDy3 by Materials Project

description: Dy3Pr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to eight Dy and four equivalent Pr atoms to form DyPr4Dy8 cuboctahedra that share corners with four equivalent PrDy12 cuboctahedra, corners with fourteen DyPr4Dy8 cuboctahedra, edges with six equivalent PrDy12 cuboctahedra, edges with twelve DyPr4Dy8 cuboctahedra, faces with four equivalent PrDy12 cuboctahedra, and faces with sixteen DyPr4Dy8 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.57–3.67 Å. There are two shorter (3.59 Å) and two longer (3.64 Å) Dy–Pr bond lengths. In the second Dy site, Dy is bonded to eight equivalent Dy and four equivalent Pr atoms to form DyPr4Dy8 cuboctahedra that share corners with four equivalent PrDy12 cuboctahedra, corners with fourteen DyPr4Dy8 cuboctahedra, edges with six equivalent PrDy12 cuboctahedra, edges with twelve equivalent DyPr4Dy8 cuboctahedra, faces with four equivalent PrDy12 cuboctahedra, and faces with sixteen DyPr4Dy8 cuboctahedra. There are two shorter (3.59 Å) and two longer (3.64 Å) Dy–Pr bond lengths. Pr is bonded to twelve Dy atoms to form PrDy12 cuboctahedra that share corners with six equivalent PrDy12 cuboctahedra, corners with twelve DyPr4Dy8 cuboctahedra, edges with eighteen DyPr4Dy8 cuboctahedra, faces with eight equivalent PrDy12 cuboctahedra, and faces with twelve DyPr4Dy8 cuboctahedra.
DOI: 10.17188/1723274
title: Materials Data on Pm3Dy by Materials Project

description: DyPm3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy is bonded to twelve equivalent Pm atoms to form DyPm12 cuboctahedra that share corners with six equivalent DyPm12 cuboctahedra, corners with twelve equivalent PmPm8Dy4 cuboctahedra, edges with eighteen equivalent PmPm8Dy4 cuboctahedra, faces with eight equivalent DyPm12 cuboctahedra, and faces with twelve equivalent PmPm8Dy4 cuboctahedra. There are six shorter (3.63 Å) and six longer (3.65 Å) Dy–Pm bond lengths. Pm is bonded to four equivalent Dy and eight equivalent Pm atoms to form PmPm8Dy4 cuboctahedra that share corners with four equivalent DyPm12 cuboctahedra, corners with fourteen equivalent PmPm8Dy4 cuboctahedra, edges with six equivalent DyPm12 cuboctahedra, edges with twelve equivalent PmPm8Dy4 cuboctahedra, faces with four equivalent DyPm12 cuboctahedra, and faces with sixteen equivalent PmPm8Dy4 cuboctahedra. There are six shorter (3.64 Å) and two longer (3.66 Å) Pm–Pm bond lengths.
DOI: 10.17188/1723276
title: Materials Data on Pr12Mn11O36 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: 10.17188/1723277
title: Materials Data on Zr2ZnPt by Materials Project

description: Zr2PtZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2PtZn ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Pt and one Zn atom. The Zr–Pt bond length is 2.44 Å. The Zr–Zn bond length is 2.94 Å. Pt is bonded in a linear geometry to two equivalent Zr atoms. Zn is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1723278
title: Materials Data on Zn6B3HO11 by Materials Project

description: Zn6B3HO11 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.03 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.00 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.42 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Zn2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a trigonal pyramidal geometry to three equivalent Zn2+ and one H1+ atom.
DOI: 10.17188/1723280
title: Materials Data on Mn2Pd(NO2)4 by Materials Project

description: (Mn2PdN3O8)2N2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ammonia molecule and one Mn2PdN3O8 cluster. In the Mn2PdN3O8 cluster, there are two inequivalent Mn5+ sites. In the first Mn5+ site, Mn5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.60–1.71 Å. In the second Mn5+ site, Mn5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.60–1.71 Å. Pd2+ is bonded in a distorted linear geometry to three N1+ and two O2- atoms. There are one shorter (2.05 Å) and two longer (2.06 Å) Pd–N bond lengths. Both Pd–O bond lengths are 2.03 Å. There are three inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted single-bond geometry to one Pd2+ atom. In the second N1+ site, N1+ is bonded in a distorted single-bond geometry to one Pd2+ atom. In the third N1+ site, N1+ is bonded in a distorted single-bond geometry to one Pd2+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mn5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn5+ and one Pd2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mn5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mn5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mn5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mn5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn5+ and one Pd2+ atom.
DOI: 10.17188/1723281
title: Materials Data on Sr2MnGaO5F by Materials Project

description: Sr2MnGaO5F is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Sr2+ is bonded to ten O2- and two equivalent F1- atoms to form SrO10F2 cuboctahedra that share corners with twelve equivalent SrO10F2 cuboctahedra, faces with six equivalent SrO10F2 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent GaO4F2 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.88 Å. Both Sr–F bond lengths are 2.83 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent GaO4F2 octahedra, corners with four equivalent MnO6 octahedra, and faces with eight equivalent SrO10F2 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.94 Å) and two longer (2.01 Å) Mn–O bond length. Ga3+ is bonded to four O2- and two equivalent F1- atoms to form GaO4F2 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent GaO4F2 octahedra, and faces with eight equivalent SrO10F2 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.94 Å) and two longer (1.96 Å) Ga–O bond length. Both Ga–F bond lengths are 2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn4+ atoms to form a mixture of distorted edge and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Mn4+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ga3+ atoms. F1- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1723282
title: Materials Data on Zr3Al by Materials Project

description: Zr3Al is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded to eight equivalent Zr and four equivalent Al atoms to form distorted ZrZr8Al4 cuboctahedra that share corners with four equivalent AlZr12 cuboctahedra, corners with fourteen equivalent ZrZr8Al4 cuboctahedra, edges with six equivalent AlZr12 cuboctahedra, edges with twelve equivalent ZrZr8Al4 cuboctahedra, faces with four equivalent AlZr12 cuboctahedra, and faces with sixteen equivalent ZrZr8Al4 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.02–3.20 Å. There are two shorter (3.08 Å) and two longer (3.11 Å) Zr–Al bond lengths. Al is bonded to twelve equivalent Zr atoms to form AlZr12 cuboctahedra that share corners with six equivalent AlZr12 cuboctahedra, corners with twelve equivalent ZrZr8Al4 cuboctahedra, edges with eighteen equivalent ZrZr8Al4 cuboctahedra, faces with eight equivalent AlZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Al4 cuboctahedra.
DOI: 10.17188/1723283
title: Materials Data on Cr2PIO4 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: 10.17188/1723286
title: Materials Data on InCuNi by Materials Project

description: CuNiIn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ni is bonded in a 8-coordinate geometry to two equivalent Ni, six equivalent Cu, and six equivalent In atoms. Both Ni–Ni bond lengths are 2.67 Å. All Ni–Cu bond lengths are 2.84 Å. All Ni–In bond lengths are 2.84 Å. Cu is bonded to six equivalent Ni and five equivalent In atoms to form a mixture of distorted face and corner-sharing CuIn5Ni6 trigonal bipyramids. There are three shorter (2.51 Å) and two longer (2.67 Å) Cu–In bond lengths. In is bonded in a 11-coordinate geometry to six equivalent Ni and five equivalent Cu atoms.
DOI: 10.17188/1723287
title: Materials Data on Sr2Al3FeO8 by Materials Project

description: Sr2FeAl3O8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.11 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.10 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four AlO4 tetrahedra. There is one shorter (1.88 Å) and three longer (1.89 Å) Fe–O bond length. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra and corners with three AlO4 tetrahedra. There is two shorter (1.78 Å) and two longer (1.79 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra and corners with three AlO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra and corners with two AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Fe3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+, one Fe3+, and one Al3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Sr2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+, one Fe3+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Fe3+, and one Al3+ atom.
DOI: 10.17188/1723288
title: Materials Data on ThAlIr by Materials Project

description: ThIrAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Th is bonded in a 5-coordinate geometry to five Ir atoms. There are four shorter (3.01 Å) and one longer (3.02 Å) Th–Ir bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Th and six equivalent Al atoms. All Ir–Al bond lengths are 2.66 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Al atoms. All Ir–Al bond lengths are 2.86 Å. Al is bonded in a 4-coordinate geometry to four Ir atoms.
DOI: 10.17188/1723290
title: Materials Data on NdMn7O12 by Materials Project

description: NdMn7O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share faces with eight MnO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.62–2.70 Å. There are five inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.98 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Mn–O bond distances ranging from 1.99–2.04 Å. In the third Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Mn–O bond length. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Mn–O bond distances ranging from 2.00–2.07 Å. In the fifth Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+ and three Mn3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+ and three Mn3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and three Mn3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+ and three Mn3+ atoms.
DOI: 10.17188/1723291
title: Materials Data on Yb3PbC by Materials Project

description: Yb3PbC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb is bonded in a distorted linear geometry to four equivalent Pb and two equivalent C atoms. All Yb–Pb bond lengths are 3.54 Å. Both Yb–C bond lengths are 2.50 Å. Pb is bonded to twelve equivalent Yb atoms to form PbYb12 cuboctahedra that share corners with twelve equivalent PbYb12 cuboctahedra, faces with six equivalent PbYb12 cuboctahedra, and faces with eight equivalent CYb6 octahedra. C is bonded to six equivalent Yb atoms to form CYb6 octahedra that share corners with six equivalent CYb6 octahedra and faces with eight equivalent PbYb12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1723292
title: Materials Data on AcDy3 by Materials Project

description: AcDy3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ac is bonded to twelve equivalent Dy atoms to form AcDy12 cuboctahedra that share corners with twelve equivalent AcDy12 cuboctahedra, edges with twenty-four equivalent DyAc4Dy8 cuboctahedra, faces with six equivalent AcDy12 cuboctahedra, and faces with twelve equivalent DyAc4Dy8 cuboctahedra. All Ac–Dy bond lengths are 3.65 Å. Dy is bonded to four equivalent Ac and eight equivalent Dy atoms to form DyAc4Dy8 cuboctahedra that share corners with twelve equivalent DyAc4Dy8 cuboctahedra, edges with eight equivalent AcDy12 cuboctahedra, edges with sixteen equivalent DyAc4Dy8 cuboctahedra, faces with four equivalent AcDy12 cuboctahedra, and faces with fourteen equivalent DyAc4Dy8 cuboctahedra. All Dy–Dy bond lengths are 3.65 Å.
DOI: 10.17188/1723293
title: Materials Data on Mn5Pb(SO4)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: 10.17188/1723296
title: Materials Data on HoTa5Ag2O15 by Materials Project

description: HoTa5Ag2O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ho3+ is bonded to twelve O2- atoms to form HoO12 cuboctahedra that share faces with two equivalent HoO12 cuboctahedra and faces with eight equivalent TaO6 octahedra. There are four shorter (2.59 Å) and eight longer (2.64 Å) Ho–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–33°. There is two shorter (1.96 Å) and four longer (2.00 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent HoO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–43°. There are a spread of Ta–O bond distances ranging from 1.93–2.04 Å. Ag1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Ag–O bond distances ranging from 2.67–3.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and two equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+, two equivalent Ta5+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ta5+ and two equivalent Ag1+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ and two equivalent Ag1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ho3+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1723297
title: Materials Data on Ca3(MoN2)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