cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1748582
title: Materials Data on Rb2ZrO3 by Materials Project

description: Rb2ZrO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.12 Å. Zr4+ is bonded to five O2- atoms to form distorted edge-sharing ZrO5 trigonal bipyramids. There are a spread of Zr–O bond distances ranging from 1.94–2.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Zr4+ atom.
DOI: 10.17188/1748583
title: Materials Data on Na2TbPWO8 by Materials Project

description: Na2TbWPO8 is Esseneite-derived structured and crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–3.01 Å. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.47 Å. W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.81 Å) and two longer (1.83 Å) W–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one W6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Tb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Tb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Tb3+, and one W6+ atom.
DOI: 10.17188/1748584
title: Materials Data on Li3V3P8O29 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: 10.17188/1748585
title: Materials Data on Mg5Pt by Materials Project

description: Mg5Pt crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to three equivalent Mg and two equivalent Pt atoms. There are two shorter (3.11 Å) and one longer (3.35 Å) Mg–Mg bond lengths. Both Mg–Pt bond lengths are 2.80 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are four shorter (3.03 Å) and two longer (3.33 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and two equivalent Pt atoms. Both Mg–Pt bond lengths are 2.71 Å. Pt is bonded in a body-centered cubic geometry to eight Mg atoms.
DOI: 10.17188/1748586
title: Materials Data on KTi2BiO6 by Materials Project

description: KTi2BiO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent BiO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All K–O bond lengths are 2.78 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.96 Å. Bi3+ is bonded to twelve equivalent O2- atoms to form BiO12 cuboctahedra that share corners with twelve equivalent BiO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Bi–O bond lengths are 2.78 Å. O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Ti4+, and two equivalent Bi3+ atoms.
DOI: 10.17188/1748589
title: Materials Data on MgTi3 by Materials Project

description: MgTi3 is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mg is bonded to twelve Ti atoms to form MgTi12 cuboctahedra that share corners with two equivalent MgTi12 cuboctahedra, corners with sixteen TiMg4Ti8 cuboctahedra, edges with six equivalent MgTi12 cuboctahedra, edges with twelve equivalent TiMg4Ti8 cuboctahedra, faces with six equivalent MgTi12 cuboctahedra, and faces with fourteen TiMg4Ti8 cuboctahedra. There are a spread of Mg–Ti bond distances ranging from 2.92–3.00 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Mg and eight Ti atoms to form TiMg4Ti8 cuboctahedra that share corners with four equivalent MgTi12 cuboctahedra, corners with fourteen TiMg4Ti8 cuboctahedra, edges with six equivalent MgTi12 cuboctahedra, edges with twelve TiMg4Ti8 cuboctahedra, faces with four equivalent MgTi12 cuboctahedra, and faces with sixteen TiMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.89–3.02 Å. In the second Ti site, Ti is bonded to four equivalent Mg and eight equivalent Ti atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with eight equivalent MgTi12 cuboctahedra, corners with ten TiMg4Ti8 cuboctahedra, edges with eighteen TiMg4Ti8 cuboctahedra, faces with six equivalent MgTi12 cuboctahedra, and faces with fourteen TiMg4Ti8 cuboctahedra.
DOI: 10.17188/1748590
title: Materials Data on BaHS2O3 by Materials Project

description: BaHSO3S crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of eight hydrogen sulfide molecules and two BaHSO3 sheets oriented in the (0, 0, 1) direction. In each BaHSO3 sheet, Ba2+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The Ba–H bond length is 2.98 Å. There are a spread of Ba–O bond distances ranging from 2.75–3.05 Å. H1+ is bonded in a single-bond geometry to one Ba2+ atom. S+1.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.50 Å) and one longer (1.51 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one S+1.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one S+1.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one S+1.50+ atom.
DOI: 10.17188/1748591
title: Materials Data on Li5Mn2P2(CO7)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: 10.17188/1748592
title: Materials Data on Tb6IrI10 by Materials Project

description: Tb6IrI10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded to one Ir and five I atoms to form a mixture of corner and edge-sharing TbIrI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The Tb–Ir bond length is 2.76 Å. There are a spread of Tb–I bond distances ranging from 3.04–3.34 Å. In the second Tb site, Tb is bonded to one Ir and five I atoms to form a mixture of corner and edge-sharing TbIrI5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Tb–Ir bond length is 2.74 Å. There are a spread of Tb–I bond distances ranging from 3.06–3.34 Å. In the third Tb site, Tb is bonded to one Ir and five I atoms to form a mixture of distorted corner and edge-sharing TbIrI5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Tb–Ir bond length is 2.70 Å. There are a spread of Tb–I bond distances ranging from 3.12–3.34 Å. Ir is bonded in an octahedral geometry to six Tb atoms. There are five inequivalent I sites. In the first I site, I is bonded in a distorted L-shaped geometry to two Tb atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Tb atoms. In the third I site, I is bonded in a distorted see-saw-like geometry to four Tb atoms. In the fourth I site, I is bonded in a distorted T-shaped geometry to three Tb atoms. In the fifth I site, I is bonded in a distorted T-shaped geometry to three Tb atoms.
DOI: 10.17188/1748593
title: Materials Data on ZnCu2SnS4 by Materials Project

description: Cu2ZnSnS4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. All Cu–S bond lengths are 2.32 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight CuS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. Sn4+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with eight CuS4 tetrahedra. All Sn–S bond lengths are 2.47 Å. S2- is bonded to two Cu1+, one Zn2+, and one Sn4+ atom to form corner-sharing SZnCu2Sn tetrahedra.
DOI: 10.17188/1748594
title: Materials Data on SrRu7N10 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: 10.17188/1748595
title: Materials Data on SrCa7Mn6Cr2O24 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: 10.17188/1748596
title: Materials Data on Rb2AsAuBr6 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: 10.17188/1748597
title: Materials Data on U3TlF13 by Materials Project

description: U3TlF13 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.26–2.47 Å. In the second U4+ site, U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.23–2.46 Å. Tl1+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Tl–F bond distances ranging from 2.80–3.38 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two U4+ and one Tl1+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent U4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent U4+ and one Tl1+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent U4+ and two equivalent Tl1+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent U4+ and one Tl1+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two U4+ and one Tl1+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three U4+ atoms. In the eighth F1- site, F1- is bonded in a distorted linear geometry to two equivalent U4+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to two U4+ and one Tl1+ atom.
DOI: 10.17188/1748599
title: Materials Data on KPdN 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: 10.17188/1748600
title: Materials Data on Li3V4FeO12 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: 10.17188/1748601
title: Materials Data on Rb3Tm(SO4)3 by Materials Project

description: Rb3Tm(SO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.47 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.24 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.38 Å. Tm3+ is bonded to seven O2- atoms to form TmO7 pentagonal bipyramids that share corners with five SO4 tetrahedra and an edgeedge with one SO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.19–2.49 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent TmO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one TmO7 pentagonal bipyramid and an edgeedge with one TmO7 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent TmO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Tm3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Tm3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Tm3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Tm3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Tm3+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Tm3+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Tm3+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom.
DOI: 10.17188/1748602
title: Materials Data on BaGe6 by Materials Project

description: BaGe6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba is bonded in a 4-coordinate geometry to eighteen Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.38–3.81 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.55–2.64 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Ba and four Ge atoms. There are one shorter (2.58 Å) and two longer (2.60 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Ba and four Ge atoms. The Ge–Ge bond length is 2.57 Å.
DOI: 10.17188/1748603
title: Materials Data on Dy3(GeRh)2 by Materials Project

description: Dy3(RhGe)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 9-coordinate geometry to four equivalent Rh and five Ge atoms. There are two shorter (3.03 Å) and two longer (3.07 Å) Dy–Rh bond lengths. There are a spread of Dy–Ge bond distances ranging from 3.01–3.31 Å. In the second Dy site, Dy is bonded in a 7-coordinate geometry to four equivalent Rh and five Ge atoms. There are a spread of Dy–Rh bond distances ranging from 2.91–3.15 Å. There are a spread of Dy–Ge bond distances ranging from 3.00–3.36 Å. Rh is bonded in a 9-coordinate geometry to six Dy and three Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.54–2.62 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Dy and two equivalent Rh atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to eight Dy and four equivalent Rh atoms.
DOI: 10.17188/1748604
title: Materials Data on CeMg5 by Materials Project

description: Mg5Ce crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form MgCe2Mg10 cuboctahedra that share corners with eighteen equivalent MgCe2Mg10 cuboctahedra, edges with four equivalent CeMg12 cuboctahedra, edges with fourteen MgCe2Mg10 cuboctahedra, faces with four equivalent CeMg12 cuboctahedra, and faces with sixteen MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.32 Å. Both Mg–Ce bond lengths are 3.32 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ce atoms to form MgCe3Mg9 cuboctahedra that share corners with six equivalent CeMg12 cuboctahedra, corners with twelve equivalent MgCe3Mg9 cuboctahedra, edges with eighteen MgCe2Mg10 cuboctahedra, faces with four equivalent CeMg12 cuboctahedra, and faces with sixteen MgCe2Mg10 cuboctahedra. All Mg–Mg bond lengths are 3.24 Å. All Mg–Ce bond lengths are 3.24 Å. Ce is bonded to twelve Mg atoms to form CeMg12 cuboctahedra that share corners with six equivalent CeMg12 cuboctahedra, corners with twelve equivalent MgCe3Mg9 cuboctahedra, edges with six equivalent CeMg12 cuboctahedra, edges with twelve equivalent MgCe2Mg10 cuboctahedra, and faces with twenty MgCe2Mg10 cuboctahedra.
DOI: 10.17188/1748605
title: Materials Data on Sm4Rh6Pb19 by Materials Project

description: Sm4Rh6Pb19 crystallizes in the cubic I23 space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Sm–Pb bond distances ranging from 3.29–3.56 Å. Rh is bonded in a 7-coordinate geometry to one Rh and six Pb atoms. The Rh–Rh bond length is 2.86 Å. There are a spread of Rh–Pb bond distances ranging from 2.73–2.94 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to two equivalent Sm and two equivalent Rh atoms. In the second Pb site, Pb is bonded in a tetrahedral geometry to four equivalent Sm atoms. In the third Pb site, Pb is bonded in a 4-coordinate geometry to two equivalent Sm and two equivalent Rh atoms.
DOI: 10.17188/1748606
title: Materials Data on Ti3Pd5 by Materials Project

description: Pd5Ti3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted linear geometry to two equivalent Pd atoms. Both Ti–Pd bond lengths are 2.83 Å. In the second Ti site, Ti is bonded in a 5-coordinate geometry to five Pd atoms. There are four shorter (2.64 Å) and one longer (2.70 Å) Ti–Pd bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to ten Pd atoms. There are eight shorter (2.77 Å) and two longer (2.97 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to five Ti and one Pd atom. In the third Pd site, Pd is bonded in a distorted single-bond geometry to one Ti and four equivalent Pd atoms.
DOI: 10.17188/1748607
title: Materials Data on Sr2TlHg by Materials Project

description: Sr2HgTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sr2HgTl ribbons oriented in the (1, 0, 0) direction. Sr is bonded in a linear geometry to one Hg and one Tl atom. The Sr–Hg bond length is 3.51 Å. The Sr–Tl bond length is 3.22 Å. Hg is bonded in a linear geometry to two equivalent Sr atoms. Tl is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1748608
title: Materials Data on NaFeAs by Materials Project

description: NaFeAs crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two NaFeAs sheets oriented in the (0, 1, 0) direction. Na1+ is bonded in a distorted see-saw-like geometry to four equivalent As3- atoms. All Na–As bond lengths are 2.97 Å. Fe2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.36 Å) Fe–As bond lengths. As3- is bonded in a 8-coordinate geometry to four equivalent Na1+ and four equivalent Fe2+ atoms.
DOI: 10.17188/1748609
title: Materials Data on LaNdMg2 by Materials Project

description: Mg2NdLa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Nd and four equivalent La atoms. All Mg–Nd bond lengths are 3.40 Å. All Mg–La bond lengths are 3.40 Å. Nd is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. La is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1748610
title: Materials Data on MgCrO4 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