cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1695849
title: Materials Data on Cs2RbTlCl6 by Materials Project

description: Cs2RbTlCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent RbCl6 octahedra, and faces with four equivalent TlCl6 octahedra. All Cs–Cl bond lengths are 4.07 Å. Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent TlCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.12 Å. Tl3+ is bonded to six equivalent Cl1- atoms to form TlCl6 octahedra that share corners with six equivalent RbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 2.62 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one Tl3+ atom.
DOI: 10.17188/1695850
title: Materials Data on V2S2O11 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: 10.17188/1695851
title: Materials Data on LaFe4(CuO4)3 by Materials Project

description: LaCu3Fe4O12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share faces with eight equivalent FeO6 octahedra. All La–O bond lengths are 2.66 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. All Fe–O bond lengths are 2.03 Å. Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.89 Å. O2- is bonded in a 3-coordinate geometry to one La3+, two equivalent Fe3+, and one Cu3+ atom.
DOI: 10.17188/1695853
title: Materials Data on TbCo2Ni3 by Materials Project

description: TbCo2Ni3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to eight equivalent Co and ten Ni atoms. All Tb–Co bond lengths are 3.16 Å. There are a spread of Tb–Ni bond distances ranging from 2.79–3.10 Å. Co is bonded to four equivalent Tb, two equivalent Co, and six Ni atoms to form CoTb4Co2Ni6 cuboctahedra that share corners with four equivalent NiTb4Co4Ni4 cuboctahedra, corners with twelve equivalent CoTb4Co2Ni6 cuboctahedra, edges with four equivalent NiTb4Co4Ni4 cuboctahedra, edges with six equivalent CoTb4Co2Ni6 cuboctahedra, faces with four equivalent NiTb4Co4Ni4 cuboctahedra, and faces with six equivalent CoTb4Co2Ni6 cuboctahedra. Both Co–Co bond lengths are 2.38 Å. There are four shorter (2.42 Å) and two longer (2.46 Å) Co–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Tb, four equivalent Co, and four equivalent Ni atoms to form NiTb4Co4Ni4 cuboctahedra that share corners with eight equivalent CoTb4Co2Ni6 cuboctahedra, corners with eight equivalent NiTb4Co4Ni4 cuboctahedra, edges with two equivalent NiTb4Co4Ni4 cuboctahedra, edges with eight equivalent CoTb4Co2Ni6 cuboctahedra, faces with two equivalent NiTb4Co4Ni4 cuboctahedra, and faces with eight equivalent CoTb4Co2Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tb, four equivalent Co, and two equivalent Ni atoms.
DOI: 10.17188/1695854
title: Materials Data on TbHo3Co8 by Materials Project

description: Ho3TbCo8 is Cubic Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to four Ho and twelve Co atoms. There are three shorter (3.08 Å) and one longer (3.13 Å) Ho–Ho bond lengths. There are a spread of Ho–Co bond distances ranging from 2.94–2.97 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Ho, one Tb, and twelve Co atoms. The Ho–Tb bond length is 3.12 Å. There are a spread of Ho–Co bond distances ranging from 2.94–2.97 Å. In the third Ho site, Ho is bonded in a 12-coordinate geometry to one Ho, three equivalent Tb, and twelve Co atoms. All Ho–Tb bond lengths are 3.08 Å. There are a spread of Ho–Co bond distances ranging from 2.94–2.98 Å. Tb is bonded in a 12-coordinate geometry to four Ho and twelve Co atoms. There are a spread of Tb–Co bond distances ranging from 2.94–2.98 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Ho, three equivalent Tb, and six Co atoms to form CoTb3Ho3Co6 cuboctahedra that share corners with eighteen CoHo6Co6 cuboctahedra, edges with six equivalent CoTb3Ho3Co6 cuboctahedra, and faces with eighteen CoTb2Ho4Co6 cuboctahedra. All Co–Co bond lengths are 2.54 Å. In the second Co site, Co is bonded to six Ho and six Co atoms to form CoHo6Co6 cuboctahedra that share corners with eighteen CoTb3Ho3Co6 cuboctahedra, edges with six equivalent CoHo6Co6 cuboctahedra, and faces with eighteen CoTb2Ho4Co6 cuboctahedra. All Co–Co bond lengths are 2.53 Å. In the third Co site, Co is bonded to four Ho, two equivalent Tb, and six Co atoms to form CoTb2Ho4Co6 cuboctahedra that share corners with eighteen CoTb3Ho3Co6 cuboctahedra, edges with six CoTb2Ho4Co6 cuboctahedra, and faces with eighteen CoTb3Ho3Co6 cuboctahedra. All Co–Co bond lengths are 2.51 Å. In the fourth Co site, Co is bonded to five Ho, one Tb, and six Co atoms to form CoTbHo5Co6 cuboctahedra that share corners with eighteen CoTb3Ho3Co6 cuboctahedra, edges with six CoTb2Ho4Co6 cuboctahedra, and faces with eighteen CoTb3Ho3Co6 cuboctahedra. All Co–Co bond lengths are 2.51 Å.
DOI: 10.17188/1695855
title: Materials Data on RbU2As3O14 by Materials Project

description: RbU2As3O14 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.42 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.31 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent UO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–43°. There are a spread of As–O bond distances ranging from 1.69–1.81 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent UO6 octahedra and corners with two equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There is two shorter (1.69 Å) and two longer (1.77 Å) As–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U6+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one U6+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U6+, and one As5+ atom.
DOI: 10.17188/1695856
title: Materials Data on BaAl2O6 by Materials Project

description: BaAl2O6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.24 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.22 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.81 Å. In the second Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.81 Å. In the third Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. In the fourth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.81 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two Ba and two Al atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two Ba and two Al atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two Ba and two Al atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two Ba and two Al atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Al atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Al atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Al atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Al atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ba and one Al atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Ba and one Al atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ba and one Al atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Ba and one Al atom.
DOI: 10.17188/1695857
title: Materials Data on Rb2PaF7 by Materials Project

description: Rb2PaF7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.86–3.43 Å. Pa5+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pa–F bond distances ranging from 2.18–2.55 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Pa5+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to four equivalent Rb1+ and one Pa5+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Pa5+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and two equivalent Pa5+ atoms.
DOI: 10.17188/1695858
title: Materials Data on Ti3Cr17Si12 by Materials Project

description: Ti3Cr17Si12 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four Si4- atoms to form distorted edge-sharing TiSi4 tetrahedra. All Ti–Si bond lengths are 2.55 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted hexagonal planar geometry to two equivalent Cr+2.12+ and four Si4- atoms. There are one shorter (2.31 Å) and one longer (2.32 Å) Ti–Cr bond lengths. There are two shorter (2.53 Å) and two longer (2.54 Å) Ti–Si bond lengths. In the third Ti4+ site, Ti4+ is bonded to four Si4- atoms to form distorted edge-sharing TiSi4 tetrahedra. There are two shorter (2.55 Å) and two longer (2.56 Å) Ti–Si bond lengths. There are five inequivalent Cr+2.12+ sites. In the first Cr+2.12+ site, Cr+2.12+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.40–2.69 Å. In the second Cr+2.12+ site, Cr+2.12+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.39–2.67 Å. In the third Cr+2.12+ site, Cr+2.12+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.39–2.70 Å. In the fourth Cr+2.12+ site, Cr+2.12+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.40–2.68 Å. In the fifth Cr+2.12+ site, Cr+2.12+ is bonded in a distorted hexagonal planar geometry to two equivalent Ti4+ and four Si4- atoms. All Cr–Si bond lengths are 2.50 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to eight Cr+2.12+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.32 Å. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to one Ti4+ and nine Cr+2.12+ atoms. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to two Ti4+ and eight Cr+2.12+ atoms. In the fourth Si4- site, Si4- is bonded in a 10-coordinate geometry to one Ti4+ and nine Cr+2.12+ atoms. In the fifth Si4- site, Si4- is bonded in a 10-coordinate geometry to two Ti4+ and eight Cr+2.12+ atoms.
DOI: 10.17188/1695859
title: Materials Data on Li3FeSi2O7 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: 10.17188/1695860
title: Materials Data on Ti4CuAg by Materials Project

description: Ti4AgCu 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 to eight Ti and four equivalent Ag atoms to form distorted TiTi8Ag4 cuboctahedra that share corners with eight equivalent TiTi8Ag4 cuboctahedra, edges with four equivalent TiTi8Ag4 cuboctahedra, edges with eight equivalent AgTi8Ag4 cuboctahedra, faces with four equivalent AgTi8Ag4 cuboctahedra, and faces with nine equivalent TiTi8Ag4 cuboctahedra. There are four shorter (2.80 Å) and four longer (2.95 Å) Ti–Ti bond lengths. All Ti–Ag bond lengths are 2.92 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to four equivalent Ti and four equivalent Cu atoms. All Ti–Cu bond lengths are 2.71 Å. Ag is bonded to eight equivalent Ti and four equivalent Ag atoms to form distorted AgTi8Ag4 cuboctahedra that share corners with four equivalent AgTi8Ag4 cuboctahedra, edges with sixteen equivalent TiTi8Ag4 cuboctahedra, faces with eight equivalent TiTi8Ag4 cuboctahedra, and faces with eight equivalent AgTi8Ag4 cuboctahedra. All Ag–Ag bond lengths are 2.95 Å. Cu is bonded in a distorted body-centered cubic geometry to eight equivalent Ti atoms.
DOI: 10.17188/1695863
title: Materials Data on Tm3Pt by Materials Project

description: Tm3Pt is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 2-coordinate geometry to three equivalent Pt atoms. There are a spread of Tm–Pt bond distances ranging from 2.83–3.32 Å. In the second Tm site, Tm is bonded in a distorted bent 120 degrees geometry to two equivalent Pt atoms. There are one shorter (2.78 Å) and one longer (2.85 Å) Tm–Pt bond lengths. Pt is bonded in a 6-coordinate geometry to eight Tm atoms.
DOI: 10.17188/1695866
title: Materials Data on AgC4NCl2 by Materials Project

description: AgCl2C4N crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of four 1,1-dimethylaziridinium molecules and two AgCl2 ribbons oriented in the (1, 0, 0) direction. In each AgCl2 ribbon, Ag1+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are two shorter (2.49 Å) and two longer (2.50 Å) Ag–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ag1+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ag1+ atoms.
DOI: 10.17188/1695868
title: Materials Data on KGdTiO4 by Materials Project

description: KGdTiO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.97 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.21–2.76 Å. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Gd3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Gd3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent K1+ and one Ti4+ atom.
DOI: 10.17188/1695869
title: Materials Data on Cs2ScTlBr6 by Materials Project

description: Cs2ScTlBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent ScBr6 octahedra, and faces with four equivalent TlBr6 octahedra. All Cs–Br bond lengths are 4.16 Å. Sc3+ is bonded to six equivalent Br1- atoms to form ScBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Br bond lengths are 2.67 Å. Tl1+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent ScBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 3.21 Å. Br1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Sc3+, and one Tl1+ atom.
DOI: 10.17188/1695870
title: Materials Data on LaLuS3 by Materials Project

description: LaLuS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Lu3+ is bonded to six S2- atoms to form corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Lu–S bond distances ranging from 2.64–2.67 Å. La3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.52 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and three equivalent La3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and three equivalent La3+ atoms. In the third S2- site, S2- is bonded to two equivalent Lu3+ and two equivalent La3+ atoms to form distorted corner-sharing SLa2Lu2 trigonal pyramids.
DOI: 10.17188/1695873
title: Materials Data on Te4S5O23 by Materials Project

description: Te4S5O23 crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. there are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share corners with two TeO5 square pyramids and corners with three SO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.94–2.44 Å. In the second Te6+ site, Te6+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share a cornercorner with one TeO5 square pyramid and corners with four SO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.91–2.36 Å. There are three inequivalent S+4.40+ sites. In the first S+4.40+ site, S+4.40+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three TeO5 square pyramids. There are a spread of S–O bond distances ranging from 1.45–1.58 Å. In the second S+4.40+ site, S+4.40+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three TeO5 square pyramids. There are a spread of S–O bond distances ranging from 1.44–1.56 Å. In the third S+4.40+ site, S+4.40+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent TeO5 square pyramids. There is two shorter (1.44 Å) and two longer (1.56 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Te6+ and one S+4.40+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te6+ and one S+4.40+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te6+ and one S+4.40+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Te6+ and one S+4.40+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Te6+ and one S+4.40+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S+4.40+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S+4.40+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S+4.40+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Te6+ and one S+4.40+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te6+ and one S+4.40+ atom.
DOI: 10.17188/1695874
title: Materials Data on KV3Cd4O12 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: 10.17188/1695875
title: Materials Data on Lu5In3 by Materials Project

description: Lu5In3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to six In atoms. All Lu–In bond lengths are 3.18 Å. In the second Lu site, Lu is bonded in a 5-coordinate geometry to five In atoms. There are a spread of Lu–In bond distances ranging from 3.05–3.49 Å. In the third Lu site, Lu is bonded in a 5-coordinate geometry to five In atoms. There are a spread of Lu–In bond distances ranging from 3.05–3.49 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to nine Lu atoms. In the second In site, In is bonded in a 9-coordinate geometry to nine Lu atoms.
DOI: 10.17188/1695876
title: Materials Data on Mo4P7O24 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