cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1677214
title: Materials Data on Rb2MgH12(SO7)2 by Materials Project

description: Rb2MgH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Rb–H bond length is 3.15 Å. There are a spread of Rb–O bond distances ranging from 2.93–3.43 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.13 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one H1+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mg2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Mg2+, and two H1+ atoms.
DOI: 10.17188/1677217
title: Materials Data on LiMnPO4 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: 10.17188/1677218
title: Materials Data on Ag2Te(H2O3)2 by Materials Project

description: Ag2Te(H2O3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.26–2.65 Å. There are two 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 (1.64 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+, one H1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+, one H1+, and one Te6+ atom. In the third O2- site, O2- is bonded to one Ag1+, two H1+, and one Te6+ atom to form distorted corner-sharing OAgTeH2 tetrahedra.
DOI: 10.17188/1677219
title: Materials Data on Sr5(RhO3)4 by Materials Project

description: Sr5Rh4O12 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.19 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.94 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.80 Å. There are seven inequivalent Rh+3.50+ sites. In the first Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are three shorter (2.01 Å) and three longer (2.10 Å) Rh–O bond lengths. In the second Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are three shorter (2.05 Å) and three longer (2.06 Å) Rh–O bond lengths. In the third Rh+3.50+ site, Rh+3.50+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Rh–O bond lengths are 2.10 Å. In the fourth Rh+3.50+ site, Rh+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.05 Å) and three longer (2.11 Å) Rh–O bond lengths. In the fifth Rh+3.50+ site, Rh+3.50+ is bonded to six equivalent O2- atoms to form face-sharing RhO6 octahedra. All Rh–O bond lengths are 2.06 Å. In the sixth Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form distorted face-sharing RhO6 octahedra. There are three shorter (2.02 Å) and three longer (2.12 Å) Rh–O bond lengths. In the seventh Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form face-sharing RhO6 octahedra. There are three shorter (2.03 Å) and three longer (2.09 Å) Rh–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Rh+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Rh+3.50+ atoms. In the third O2- site, O2- is bonded to four Sr2+ and two Rh+3.50+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 26–62°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Rh+3.50+ atoms. In the fifth O2- site, O2- is bonded to four Sr2+ and two Rh+3.50+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Rh+3.50+ atoms.
DOI: 10.17188/1677220
title: Materials Data on BH4N by Materials Project

description: BNH2H2 is Cyanogen Chloride-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is zero-dimensional and consists of two boranamine molecules and two hydrogen molecules.
DOI: 10.17188/1677221
title: Materials Data on Cr2O3 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: 10.17188/1677222
title: Materials Data on LiZnIO4 by Materials Project

description: LiZnO4I crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.17 Å. Zn2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.05 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Zn2+, and one I5+ atom to form corner-sharing OLiZn2I tetrahedra. The O–I bond length is 2.02 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Zn2+, and one I5+ atom. The O–I bond length is 2.20 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent I5+ atoms. There are one shorter (1.83 Å) and one longer (2.74 Å) O–I bond lengths. I5+ is bonded in a 6-coordinate geometry to six O2- atoms.
DOI: 10.17188/1677223
title: Materials Data on Yb9Zn4Bi9 by Materials Project

description: Yb9Zn4Bi9 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are five inequivalent Yb sites. In the first Yb site, Yb is bonded in a 7-coordinate geometry to four Zn and five Bi atoms. There are two shorter (3.22 Å) and two longer (3.57 Å) Yb–Zn bond lengths. There are a spread of Yb–Bi bond distances ranging from 3.25–3.35 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to two equivalent Zn and six Bi atoms. Both Yb–Zn bond lengths are 3.55 Å. There are two shorter (3.26 Å) and four longer (3.37 Å) Yb–Bi bond lengths. In the third Yb site, Yb is bonded to six Bi atoms to form a mixture of corner and edge-sharing YbBi6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Yb–Bi bond distances ranging from 3.24–3.42 Å. In the fourth Yb site, Yb is bonded in a 8-coordinate geometry to two equivalent Zn and six Bi atoms. Both Yb–Zn bond lengths are 3.20 Å. There are a spread of Yb–Bi bond distances ranging from 3.20–3.65 Å. In the fifth Yb site, Yb is bonded in a 7-coordinate geometry to one Zn and six Bi atoms. The Yb–Zn bond length is 3.27 Å. There are a spread of Yb–Bi bond distances ranging from 3.26–3.39 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to two equivalent Yb and four Bi atoms. There are a spread of Zn–Bi bond distances ranging from 2.82–2.90 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to six Yb and four Bi atoms. There are a spread of Zn–Bi bond distances ranging from 2.76–3.06 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to five Yb and two equivalent Zn atoms. In the second Bi site, Bi is bonded in a distorted body-centered cubic geometry to six Yb and two equivalent Zn atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to six Yb and two Zn atoms. In the fourth Bi site, Bi is bonded to six Yb and one Zn atom to form a mixture of distorted corner and edge-sharing BiYb6Zn pentagonal bipyramids. In the fifth Bi site, Bi is bonded in a 7-coordinate geometry to six Yb and two equivalent Zn atoms.
DOI: 10.17188/1677225
title: Materials Data on MnAl12 by Materials Project

description: Al12Mn crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Mn is bonded in a cuboctahedral geometry to twelve equivalent Al atoms. All Mn–Al bond lengths are 2.67 Å. Al is bonded in a 11-coordinate geometry to one Mn and ten equivalent Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.96 Å.
DOI: 10.17188/1677226
title: Materials Data on VFeSbO6 by Materials Project

description: VFeSbO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with four equivalent SbO6 octahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of V–O bond distances ranging from 1.95–1.98 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent VO6 octahedra, corners with four equivalent SbO6 octahedra, an edgeedge with one VO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Fe–O bond distances ranging from 2.01–2.07 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent VO6 octahedra, corners with four equivalent FeO6 octahedra, an edgeedge with one VO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are two shorter (2.01 Å) and four longer (2.02 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Fe2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Fe2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Fe2+, and one Sb5+ atom.
DOI: 10.17188/1677227
title: Materials Data on Sc(PO)2 by Materials Project

description: Sc(PO)2 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight Sc(PO)2 clusters. Sc2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Sc–O bond lengths are 2.05 Å. P1+ is bonded in a single-bond geometry to one O2- atom. The P–O bond length is 1.59 Å. O2- is bonded in a water-like geometry to one Sc2+ and one P1+ atom.
DOI: 10.17188/1677228
title: Materials Data on Gd2ZnRh by Materials Project

description: Gd2RhZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to four equivalent Rh and four equivalent Zn atoms. All Gd–Rh bond lengths are 3.07 Å. All Gd–Zn bond lengths are 3.07 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1677230
title: Materials Data on K2CrF6 by Materials Project

description: K2CrF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with four equivalent CrF6 octahedra. All K–F bond lengths are 2.95 Å. Cr4+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share faces with eight equivalent KF12 cuboctahedra. All Cr–F bond lengths are 1.87 Å. F1- is bonded in a single-bond geometry to four equivalent K1+ and one Cr4+ atom.
DOI: 10.17188/1677232
title: Materials Data on Mg2V3CoS8 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: 10.17188/1677233
title: Materials Data on CoN6(ClO)2 by Materials Project

description: CoNCl2(N2)2NO2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen ammonia molecules; four hydroxylamine, n-hydroxy- molecules; and four CoNCl2 clusters. In each CoNCl2 cluster, Co2+ is bonded in a T-shaped geometry to one N+0.67+ and two equivalent Cl1- atoms. The Co–N bond length is 1.75 Å. Both Co–Cl bond lengths are 2.16 Å. N+0.67+ is bonded in a single-bond geometry to one Co2+ atom. Cl1- is bonded in a single-bond geometry to one Co2+ atom.
DOI: 10.17188/1677234
title: Materials Data on Rb2BeF4 by Materials Project

description: Rb2BeF4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.89–3.22 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.80–3.28 Å. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.56–1.59 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to five Rb1+ and one Be2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to five Rb1+ and one Be2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to four Rb1+ and one Be2+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to five Rb1+ and one Be2+ atom.
DOI: 10.17188/1677235
title: Materials Data on Fe3Co2Sb(PO4)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: 10.17188/1677236
title: Materials Data on LiAg2Sb by Materials Project

description: LiAg2Sb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiAg2Sb ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a linear geometry to two equivalent Ag1+ atoms. Both Li–Ag bond lengths are 2.64 Å. Ag1+ is bonded in a linear geometry to one Li1+ and one Sb3- atom. The Ag–Sb bond length is 2.70 Å. Sb3- is bonded in a linear geometry to two equivalent Ag1+ atoms.
DOI: 10.17188/1677237
title: Materials Data on NaAl2H8(ClO2)4 by Materials Project

description: NaH8(Al(O2Cl)2)2 crystallizes in the tetragonal P4/nmm space group. The structure is zero-dimensional and consists of four Al(O2Cl)2 clusters and two NaH8 clusters. In each Al(O2Cl)2 cluster, Al is bonded in an octahedral geometry to four equivalent O and two equivalent Cl atoms. All Al–O bond lengths are 2.08 Å. Both Al–Cl bond lengths are 2.15 Å. O is bonded in a distorted single-bond geometry to one Al atom. Cl is bonded in a single-bond geometry to one Al atom. In each NaH8 cluster, Na is bonded in a 8-coordinate geometry to eight equivalent H atoms. All Na–H bond lengths are 2.19 Å. H is bonded in a distorted L-shaped geometry to one Na and one H atom. The H–H bond length is 0.75 Å.
DOI: 10.17188/1677238
title: Materials Data on Na4CuTe2O29 by Materials Project

description: Na4CuTe2O29 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent NaO8 hexagonal bipyramids, a cornercorner with one TeO5 square pyramid, corners with three equivalent ONaCuTeO tetrahedra, edges with two equivalent NaO8 hexagonal bipyramids, and an edgeedge with one TeO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.38–2.65 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.95 Å. Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.91 Å) and two longer (2.01 Å) Cu–O bond length. Te is bonded to five O atoms to form distorted TeO5 square pyramids that share a cornercorner with one NaO8 hexagonal bipyramid and an edgeedge with one NaO8 hexagonal bipyramid. There are a spread of Te–O bond distances ranging from 2.05–2.38 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent O atoms. Both O–O bond lengths are 1.78 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded to one Na, one Cu, one Te, and one O atom to form distorted ONaCuTeO tetrahedra that share corners with three equivalent NaO8 hexagonal bipyramids and a cornercorner with one ONaCuTeO tetrahedra. The O–O bond length is 1.40 Å. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cu, one Te, and one O atom. The O–O bond length is 1.36 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Te, and one O atom. The O–O bond length is 1.34 Å. In the sixth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Te, and one O atom. The O–O bond length is 1.47 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Te and one O atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to two Na and one O atom. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na and one O atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Na and two O atoms. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. The O–O bond length is 1.27 Å. In the fifteenth O site, O is bonded in a distorted L-shaped geometry to one Na and one O atom.
DOI: 10.17188/1677240
title: Materials Data on LiMnSb2 by Materials Project

description: LiMnSb2 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one LiMnSb2 ribbon oriented in the (0, 0, 1) direction. Li1+ is bonded in a linear geometry to two equivalent Sb+1.50- atoms. Both Li–Sb bond lengths are 2.70 Å. Mn2+ is bonded in a linear geometry to two equivalent Sb+1.50- atoms. Both Mn–Sb bond lengths are 2.65 Å. Sb+1.50- is bonded in a distorted linear geometry to one Li1+ and one Mn2+ atom.
DOI: 10.17188/1677241
title: Materials Data on Li3MnFe3O8 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: 10.17188/1677242
title: Materials Data on GdAgSn2 by Materials Project

description: GdAgSn2 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Gd is bonded to four equivalent Ag and eight equivalent Sn atoms to form GdAg4Sn8 cuboctahedra that share corners with twelve equivalent GdAg4Sn8 cuboctahedra, edges with eight equivalent AgGd4Sn8 cuboctahedra, edges with sixteen equivalent SnGd4Ag4Sn4 cuboctahedra, faces with four equivalent AgGd4Sn8 cuboctahedra, faces with six equivalent GdAg4Sn8 cuboctahedra, and faces with eight equivalent SnGd4Ag4Sn4 cuboctahedra. All Gd–Ag bond lengths are 3.32 Å. All Gd–Sn bond lengths are 3.22 Å. Ag is bonded to four equivalent Gd and eight equivalent Sn atoms to form AgGd4Sn8 cuboctahedra that share corners with twelve equivalent AgGd4Sn8 cuboctahedra, edges with eight equivalent GdAg4Sn8 cuboctahedra, edges with sixteen equivalent SnGd4Ag4Sn4 cuboctahedra, faces with four equivalent GdAg4Sn8 cuboctahedra, faces with six equivalent AgGd4Sn8 cuboctahedra, and faces with eight equivalent SnGd4Ag4Sn4 cuboctahedra. All Ag–Sn bond lengths are 3.22 Å. Sn is bonded to four equivalent Gd, four equivalent Ag, and four equivalent Sn atoms to form distorted SnGd4Ag4Sn4 cuboctahedra that share corners with twelve equivalent SnGd4Ag4Sn4 cuboctahedra, edges with eight equivalent GdAg4Sn8 cuboctahedra, edges with eight equivalent AgGd4Sn8 cuboctahedra, edges with eight equivalent SnGd4Ag4Sn4 cuboctahedra, faces with four equivalent GdAg4Sn8 cuboctahedra, faces with four equivalent AgGd4Sn8 cuboctahedra, and faces with ten equivalent SnGd4Ag4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.32 Å.
DOI: 10.17188/1677243
title: Materials Data on Li2Mn3VO8 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