cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1663739
title: Materials Data on Mg2Zn by Materials Project

description: Mg2Zn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form distorted MgMg10Zn2 cuboctahedra that share corners with eighteen MgMg10Zn2 cuboctahedra, edges with eight equivalent ZnMg8Zn4 cuboctahedra, edges with ten MgMg6Zn6 cuboctahedra, faces with eight ZnMg8Zn4 cuboctahedra, and faces with twelve MgMg10Zn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.14 Å. Both Mg–Zn bond lengths are 2.99 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Zn atoms to form distorted MgMg8Zn4 cuboctahedra that share corners with eighteen MgMg10Zn2 cuboctahedra, edges with six MgMg6Zn6 cuboctahedra, edges with twelve ZnMg8Zn4 cuboctahedra, faces with six ZnMg8Zn4 cuboctahedra, and faces with fourteen MgMg10Zn2 cuboctahedra. There are four shorter (3.03 Å) and two longer (3.10 Å) Mg–Mg bond lengths. All Mg–Zn bond lengths are 3.01 Å. In the third Mg site, Mg is bonded to six Mg and six Zn atoms to form distorted MgMg6Zn6 cuboctahedra that share corners with eighteen MgMg10Zn2 cuboctahedra, edges with four equivalent ZnMg8Zn4 cuboctahedra, edges with fourteen MgMg10Zn2 cuboctahedra, faces with ten MgMg10Zn2 cuboctahedra, and faces with ten ZnMg8Zn4 cuboctahedra. Both Mg–Mg bond lengths are 3.10 Å. There are two shorter (2.98 Å) and four longer (3.00 Å) Mg–Zn bond lengths. In the fourth Mg site, Mg is bonded to eight Mg and four Zn atoms to form MgMg8Zn4 cuboctahedra that share corners with six equivalent MgMg8Zn4 cuboctahedra, corners with twelve ZnMg8Zn4 cuboctahedra, edges with six ZnMg8Zn4 cuboctahedra, edges with twelve MgMg10Zn2 cuboctahedra, faces with four ZnMg8Zn4 cuboctahedra, and faces with sixteen MgMg10Zn2 cuboctahedra. Both Mg–Mg bond lengths are 3.10 Å. There are two shorter (3.08 Å) and two longer (3.09 Å) Mg–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to eight Mg and four Zn atoms to form distorted ZnMg8Zn4 cuboctahedra that share corners with six equivalent MgMg8Zn4 cuboctahedra, corners with twelve ZnMg8Zn4 cuboctahedra, edges with three equivalent ZnMg8Zn4 cuboctahedra, edges with fifteen MgMg8Zn4 cuboctahedra, faces with six ZnMg8Zn4 cuboctahedra, and faces with fourteen MgMg10Zn2 cuboctahedra. There are two shorter (3.01 Å) and two longer (3.10 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to eight Mg and four Zn atoms to form distorted ZnMg8Zn4 cuboctahedra that share corners with six equivalent MgMg8Zn4 cuboctahedra, corners with twelve ZnMg8Zn4 cuboctahedra, edges with three equivalent ZnMg8Zn4 cuboctahedra, edges with fifteen MgMg10Zn2 cuboctahedra, faces with six ZnMg8Zn4 cuboctahedra, and faces with fourteen MgMg10Zn2 cuboctahedra. Both Zn–Zn bond lengths are 3.10 Å.
DOI: 10.17188/1663740
title: Materials Data on SrSn3 by Materials Project

description: SrSn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to twelve equivalent Sn atoms to form a mixture of corner and face-sharing SrSn12 cuboctahedra. There are six shorter (3.52 Å) and six longer (3.58 Å) Sr–Sn bond lengths. Sn is bonded in a 4-coordinate geometry to four equivalent Sr and six equivalent Sn atoms. There are two shorter (3.21 Å) and four longer (3.26 Å) Sn–Sn bond lengths.
DOI: 10.17188/1663741
title: Materials Data on SrCa7TiMn7O22 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: 10.17188/1663742
title: Materials Data on Sr3CaV4O12 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: 10.17188/1663743
title: Materials Data on Li2GaAg by Materials Project

description: Li2AgGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2AgGa ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to one Ag and one Ga atom. The Li–Ag bond length is 2.60 Å. The Li–Ga bond length is 2.78 Å. Ag is bonded in a linear geometry to two equivalent Li atoms. Ga is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1663744
title: Materials Data on InTe5Pb4 by Materials Project

description: InPb4Te5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. In2+ is bonded to six equivalent Te2- atoms to form InTe6 octahedra that share corners with six equivalent PbTe6 octahedra, edges with six equivalent InTe6 octahedra, and edges with six equivalent PbTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All In–Te bond lengths are 3.25 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share corners with three equivalent InTe6 octahedra, corners with three equivalent PbTe6 octahedra, edges with three equivalent InTe6 octahedra, and edges with nine PbTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (3.21 Å) and three longer (3.31 Å) Pb–Te bond lengths. In the second Pb2+ site, Pb2+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing PbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (3.24 Å) and three longer (3.26 Å) Pb–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent In2+ and three equivalent Pb2+ atoms to form a mixture of edge and corner-sharing TeIn3Pb3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Te2- site, Te2- is bonded to six equivalent Pb2+ atoms to form a mixture of edge and corner-sharing TePb6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third Te2- site, Te2- is bonded to six Pb2+ atoms to form a mixture of edge and corner-sharing TePb6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°.
DOI: 10.17188/1663745
title: Materials Data on TbYbPd2 by Materials Project

description: YbTbPd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Yb–Pd bond lengths are 3.02 Å. Tb is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Tb–Pd bond lengths are 3.02 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Tb atoms.
DOI: 10.17188/1663747
title: Materials Data on Cu2GeS3 by Materials Project

description: Cu2GeS3 is Enargite-like structured and crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five equivalent GeS4 tetrahedra and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.32 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six CuS4 tetrahedra and corners with six equivalent GeS4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.32 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra and corners with eight CuS4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.29 Å) Cu–S bond lengths. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra and corners with ten CuS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.23–2.38 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two Cu1+ and two equivalent Ge4+ atoms to form corner-sharing SCu2Ge2 tetrahedra. In the second S2- site, S2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing SCu3Ge tetrahedra. In the third S2- site, S2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing SCu3Ge tetrahedra.
DOI: 10.17188/1663748
title: Materials Data on NaTl3O6 by Materials Project

description: NaTl2O4TlO2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two thallium molecules; four water molecules; and one NaTl2O4 sheet oriented in the (0, 0, 1) direction. In the NaTl2O4 sheet, Na is bonded in a square co-planar geometry to four equivalent O atoms. All Na–O bond lengths are 2.29 Å. Tl is bonded in a linear geometry to two equivalent O atoms. Both Tl–O bond lengths are 1.91 Å. O is bonded in a linear geometry to one Na and one Tl atom.
DOI: 10.17188/1663749
title: Materials Data on Zr3I by Materials Project

description: Zr3I is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr is bonded in a distorted square co-planar geometry to four equivalent I atoms. All Zr–I bond lengths are 3.17 Å. I is bonded to twelve equivalent Zr atoms to form a mixture of corner and face-sharing IZr12 cuboctahedra.
DOI: 10.17188/1663750
title: Materials Data on Eu3Th by Materials Project

description: ThEu3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded to twelve Eu atoms to form ThEu12 cuboctahedra that share corners with four equivalent ThEu12 cuboctahedra, corners with eight equivalent EuEu8Th4 cuboctahedra, edges with eight equivalent ThEu12 cuboctahedra, edges with sixteen equivalent EuEu8Th4 cuboctahedra, faces with four equivalent ThEu12 cuboctahedra, and faces with fourteen EuEu8Th4 cuboctahedra. There are four shorter (3.79 Å) and eight longer (3.80 Å) Th–Eu bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded to four equivalent Th and eight Eu atoms to form EuEu8Th4 cuboctahedra that share corners with twelve equivalent EuEu8Th4 cuboctahedra, edges with eight equivalent ThEu12 cuboctahedra, edges with sixteen EuEu8Th4 cuboctahedra, faces with four equivalent ThEu12 cuboctahedra, and faces with fourteen EuEu8Th4 cuboctahedra. There are four shorter (3.79 Å) and four longer (3.80 Å) Eu–Eu bond lengths. In the second Eu site, Eu is bonded to four equivalent Th and eight equivalent Eu atoms to form EuEu8Th4 cuboctahedra that share corners with four equivalent EuEu8Th4 cuboctahedra, corners with eight equivalent ThEu12 cuboctahedra, edges with twenty-four EuEu8Th4 cuboctahedra, faces with six equivalent ThEu12 cuboctahedra, and faces with twelve EuEu8Th4 cuboctahedra.
DOI: 10.17188/1663751
title: Materials Data on TiVB4 by Materials Project

description: TiVB4 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ti4+ is bonded to twelve equivalent B+1.50- atoms to form TiB12 cuboctahedra that share edges with twelve equivalent VB12 cuboctahedra, faces with two equivalent VB12 cuboctahedra, and faces with six equivalent TiB12 cuboctahedra. All Ti–B bond lengths are 2.37 Å. V2+ is bonded to twelve equivalent B+1.50- atoms to form VB12 cuboctahedra that share edges with twelve equivalent TiB12 cuboctahedra, faces with two equivalent TiB12 cuboctahedra, and faces with six equivalent VB12 cuboctahedra. All V–B bond lengths are 2.31 Å. B+1.50- is bonded in a 9-coordinate geometry to three equivalent Ti4+, three equivalent V2+, and three equivalent B+1.50- atoms. All B–B bond lengths are 1.74 Å.
DOI: 10.17188/1663752
title: Materials Data on S2N3O8 by Materials Project

description: (N2)3(SO4)4 is Iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twelve ammonia molecules and eight sulfuric acid molecules.
DOI: 10.17188/1663753
title: Materials Data on SbAsRu by Materials Project

description: RuSbAs crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ru6+ sites. In the first Ru6+ site, Ru6+ is bonded to four equivalent Sb3- and two equivalent As3- atoms to form RuSb4As2 octahedra that share corners with eight equivalent RuSb2As4 octahedra, corners with two equivalent AsAsRu3 tetrahedra, and edges with two equivalent RuSb4As2 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. All Ru–Sb bond lengths are 2.63 Å. Both Ru–As bond lengths are 2.55 Å. In the second Ru6+ site, Ru6+ is bonded to two equivalent Sb3- and four equivalent As3- atoms to form RuSb2As4 octahedra that share corners with eight equivalent RuSb4As2 octahedra, corners with four equivalent AsAsRu3 tetrahedra, and edges with two equivalent RuSb2As4 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. Both Ru–Sb bond lengths are 2.59 Å. All Ru–As bond lengths are 2.56 Å. Sb3- is bonded in a 4-coordinate geometry to three Ru6+ and three equivalent Sb3- atoms. There are one shorter (2.79 Å) and two longer (3.13 Å) Sb–Sb bond lengths. As3- is bonded to three Ru6+ and one As3- atom to form distorted AsAsRu3 tetrahedra that share corners with three RuSb4As2 octahedra, corners with five equivalent AsAsRu3 tetrahedra, and an edgeedge with one AsAsRu3 tetrahedra. The corner-sharing octahedral tilt angles are 71°. The As–As bond length is 2.77 Å.
DOI: 10.17188/1663754
title: Materials Data on CrP2H13(NO5)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: 10.17188/1663755
title: Materials Data on Nd6Al43W4 by Materials Project

description: Nd6W4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to one Nd, one W, and fifteen Al atoms. The Nd–Nd bond length is 3.47 Å. The Nd–W bond length is 3.54 Å. There are a spread of Nd–Al bond distances ranging from 3.10–3.49 Å. There are two inequivalent W sites. In the first W site, W is bonded in a distorted q6 geometry to two equivalent Nd and ten Al atoms. There are a spread of W–Al bond distances ranging from 2.60–2.72 Å. In the second W site, W is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.71 Å) and six longer (2.85 Å) W–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to one Nd, two W, and three equivalent Al atoms. There are one shorter (2.81 Å) and two longer (2.87 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Nd and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.89 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Nd, one W, and two Al atoms. There are one shorter (2.75 Å) and one longer (2.92 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent W atoms. In the fifth Al site, Al is bonded in a 1-coordinate geometry to two equivalent Nd, one W, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Nd and nine Al atoms to form a mixture of face and corner-sharing AlNd3Al9 cuboctahedra. All Al–Al bond lengths are 2.84 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Nd, one W, and two equivalent Al atoms.
DOI: 10.17188/1663757
title: Materials Data on NbNi by Materials Project

description: NiNb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nb is bonded to six equivalent Nb and six equivalent Ni atoms to form distorted NbNb6Ni6 cuboctahedra that share corners with eighteen equivalent NbNb6Ni6 cuboctahedra, edges with six equivalent NbNb6Ni6 cuboctahedra, edges with twelve equivalent NiNb6Ni6 cuboctahedra, faces with eight equivalent NbNb6Ni6 cuboctahedra, and faces with twelve equivalent NiNb6Ni6 cuboctahedra. All Nb–Nb bond lengths are 2.82 Å. All Nb–Ni bond lengths are 2.70 Å. Ni is bonded to six equivalent Nb and six equivalent Ni atoms to form distorted NiNb6Ni6 cuboctahedra that share corners with eighteen equivalent NiNb6Ni6 cuboctahedra, edges with six equivalent NiNb6Ni6 cuboctahedra, edges with twelve equivalent NbNb6Ni6 cuboctahedra, faces with eight equivalent NiNb6Ni6 cuboctahedra, and faces with twelve equivalent NbNb6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.82 Å.
DOI: 10.17188/1663758
title: Materials Data on TeP6H34(N3O13)2 by Materials Project

description: (NH4)6P6Te(HO4)6(H2O)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of six ammonium molecules; two water molecules; and one P6Te(HO4)6 sheet oriented in the (0, 1, -1) direction. In the P6Te(HO4)6 sheet, there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There is four shorter (1.93 Å) and two longer (1.99 Å) Te–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1663760
title: Materials Data on V6O13 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: 10.17188/1663761
title: Materials Data on MnCr3O8 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: 10.17188/1663762
title: Materials Data on Mg5Bi by Materials Project

description: Mg5Bi crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with two equivalent BiMg10 cuboctahedra, corners with twenty MgMg10Bi2 cuboctahedra, edges with four equivalent BiMg10 cuboctahedra, edges with ten MgMg7Bi3 cuboctahedra, faces with three equivalent BiMg10 cuboctahedra, and faces with seventeen MgMg10Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.34 Å. Both Mg–Bi bond lengths are 3.34 Å. In the second Mg site, Mg is bonded to seven Mg and three equivalent Bi atoms to form distorted MgMg7Bi3 cuboctahedra that share corners with twenty-two MgMg10Bi2 cuboctahedra, edges with four equivalent BiMg10 cuboctahedra, edges with ten MgMg10Bi2 cuboctahedra, a faceface with one BiMg10 cuboctahedra, and faces with fifteen MgMg10Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.25–3.31 Å. There are one shorter (3.18 Å) and two longer (3.26 Å) Mg–Bi bond lengths. In the third Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with eight equivalent BiMg10 cuboctahedra, corners with fourteen MgMg7Bi3 cuboctahedra, an edgeedge with one BiMg10 cuboctahedra, edges with thirteen MgMg10Bi2 cuboctahedra, faces with three equivalent BiMg10 cuboctahedra, and faces with seventeen MgMg10Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.34 Å. Both Mg–Bi bond lengths are 3.26 Å. In the fourth Mg site, Mg is bonded to eleven Mg and one Bi atom to form distorted MgMg11Bi cuboctahedra that share corners with twenty MgMg10Bi2 cuboctahedra, edges with four equivalent BiMg10 cuboctahedra, edges with twelve MgMg10Bi2 cuboctahedra, faces with four equivalent BiMg10 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. There are two shorter (3.24 Å) and two longer (3.34 Å) Mg–Mg bond lengths. The Mg–Bi bond length is 3.29 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with eight equivalent BiMg10 cuboctahedra, corners with twelve MgMg10Bi2 cuboctahedra, an edgeedge with one BiMg10 cuboctahedra, edges with fifteen MgMg10Bi2 cuboctahedra, faces with three equivalent BiMg10 cuboctahedra, and faces with seventeen MgMg10Bi2 cuboctahedra. Both Mg–Mg bond lengths are 3.34 Å. Both Mg–Bi bond lengths are 3.30 Å. Bi is bonded to ten Mg atoms to form distorted BiMg10 cuboctahedra that share corners with four equivalent BiMg10 cuboctahedra, corners with eighteen MgMg10Bi2 cuboctahedra, edges with fourteen MgMg10Bi2 cuboctahedra, faces with two equivalent BiMg10 cuboctahedra, and faces with fourteen MgMg10Bi2 cuboctahedra.
DOI: 10.17188/1663763
title: Materials Data on Rb3RuF6 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