cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1674819
title: Materials Data on Sn3Ge by Materials Project

description: Sn3Ge is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sn sites. In the first Sn site, Sn is bonded to eight Sn and four equivalent Ge atoms to form distorted SnSn8Ge4 cuboctahedra that share corners with twelve equivalent SnSn8Ge4 cuboctahedra, edges with eight equivalent GeSn12 cuboctahedra, edges with sixteen SnSn8Ge4 cuboctahedra, faces with four equivalent GeSn12 cuboctahedra, and faces with fourteen SnSn8Ge4 cuboctahedra. There are four shorter (3.25 Å) and four longer (3.35 Å) Sn–Sn bond lengths. All Sn–Ge bond lengths are 3.35 Å. In the second Sn site, Sn is bonded to eight equivalent Sn and four equivalent Ge atoms to form SnSn8Ge4 cuboctahedra that share corners with four equivalent SnSn8Ge4 cuboctahedra, corners with eight equivalent GeSn12 cuboctahedra, edges with twenty-four SnSn8Ge4 cuboctahedra, faces with six equivalent GeSn12 cuboctahedra, and faces with twelve SnSn8Ge4 cuboctahedra. All Sn–Ge bond lengths are 3.25 Å. Ge is bonded to twelve Sn atoms to form distorted GeSn12 cuboctahedra that share corners with four equivalent GeSn12 cuboctahedra, corners with eight equivalent SnSn8Ge4 cuboctahedra, edges with eight equivalent GeSn12 cuboctahedra, edges with sixteen equivalent SnSn8Ge4 cuboctahedra, faces with four equivalent GeSn12 cuboctahedra, and faces with fourteen SnSn8Ge4 cuboctahedra.
DOI: 10.17188/1674820
title: Materials Data on Na3NbF6 by Materials Project

description: Na3NbF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve equivalent F1- atoms to form NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent NbF6 octahedra. All Na–F bond lengths are 3.03 Å. In the second Na1+ site, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent NbF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.20 Å. Nb3+ is bonded to six equivalent F1- atoms to form NbF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–F bond lengths are 2.09 Å. F1- is bonded in a linear geometry to five Na1+ and one Nb3+ atom.
DOI: 10.17188/1674821
title: Materials Data on CsYbH3 by Materials Project

description: CsYbH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent H1- atoms to form CsH12 cuboctahedra that share corners with twelve equivalent CsH12 cuboctahedra, faces with six equivalent CsH12 cuboctahedra, and faces with eight equivalent YbH6 octahedra. All Cs–H bond lengths are 3.26 Å. Yb2+ is bonded to six equivalent H1- atoms to form YbH6 octahedra that share corners with six equivalent YbH6 octahedra and faces with eight equivalent CsH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–H bond lengths are 2.31 Å. H1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Yb2+ atoms.
DOI: 10.17188/1674822
title: Materials Data on CeMg2 by Materials Project

description: CeMg2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to seven Mg and five equivalent Ce atoms to form MgCe5Mg7 cuboctahedra that share corners with six equivalent MgCe5Mg7 cuboctahedra, corners with six equivalent CeCe3Mg9 cuboctahedra, edges with five equivalent CeCe3Mg9 cuboctahedra, edges with six equivalent MgCe5Mg7 cuboctahedra, faces with five equivalent MgCe5Mg7 cuboctahedra, and faces with eight equivalent CeCe3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.18 Å. There are a spread of Mg–Ce bond distances ranging from 3.40–3.66 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to seven Mg and four equivalent Ce atoms. There are two shorter (3.18 Å) and two longer (3.25 Å) Mg–Mg bond lengths. There are two shorter (3.44 Å) and two longer (3.47 Å) Mg–Ce bond lengths. Ce is bonded to nine Mg and three equivalent Ce atoms to form distorted CeCe3Mg9 cuboctahedra that share corners with six equivalent MgCe5Mg7 cuboctahedra, corners with six equivalent CeCe3Mg9 cuboctahedra, edges with four equivalent CeCe3Mg9 cuboctahedra, edges with five equivalent MgCe5Mg7 cuboctahedra, faces with six equivalent CeCe3Mg9 cuboctahedra, and faces with eight equivalent MgCe5Mg7 cuboctahedra. There are one shorter (2.71 Å) and two longer (3.18 Å) Ce–Ce bond lengths.
DOI: 10.17188/1674826
title: Materials Data on Mn3Cr3(WO8)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: 10.17188/1674827
title: Materials Data on V4O7F5 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: 10.17188/1674828
title: Materials Data on Sr3LaMn4O10 by Materials Project

description: Sr3LaMn4O10 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.91 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.11 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–3.00 Å. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.91 Å. There are four inequivalent Mn+2.75+ sites. In the first Mn+2.75+ site, Mn+2.75+ is bonded to five O2- atoms to form corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.97–2.12 Å. In the second Mn+2.75+ site, Mn+2.75+ is bonded to five O2- atoms to form corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.96–2.07 Å. In the third Mn+2.75+ site, Mn+2.75+ is bonded to five O2- atoms to form corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.96–2.08 Å. In the fourth Mn+2.75+ site, Mn+2.75+ is bonded to five O2- atoms to form corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.92–2.06 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Mn+2.75+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+2.75+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Mn+2.75+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+2.75+ atoms. In the fifth O2- site, O2- is bonded to four Sr2+ and two Mn+2.75+ atoms to form distorted edge-sharing OSr4Mn2 octahedra. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Mn+2.75+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one La3+, and two equivalent Mn+2.75+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Mn+2.75+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two equivalent La3+, and two equivalent Mn+2.75+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one La3+, and two equivalent Mn+2.75+ atoms.
DOI: 10.17188/1674830
title: Materials Data on HoInRh2 by Materials Project

description: HoRh2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Ho–Rh bond lengths are 2.87 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent In atoms. All Rh–In bond lengths are 2.87 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1674832
title: Materials Data on TcC4NO4 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: 10.17188/1674833
title: Materials Data on Ba6LiNb2Ir(ClO6)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: 10.17188/1674836
title: Materials Data on Li4Mn3Sn(PO4)4 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: 10.17188/1674837
title: Materials Data on LaCO4 by Materials Project

description: LaCO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. La is bonded in a 2-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.37–3.05 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent La atoms. In the second O site, O is bonded in a distorted single-bond geometry to three equivalent La and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent La and one C atom. In the fourth O site, O is bonded in a single-bond geometry to three equivalent La and one C atom.
DOI: 10.17188/1674838
title: Materials Data on In2Te2MoO10 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: 10.17188/1674839
title: Materials Data on TiCrB4 by Materials Project

description: TiCrB4 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 CrB12 cuboctahedra, faces with two equivalent CrB12 cuboctahedra, and faces with six equivalent TiB12 cuboctahedra. All Ti–B bond lengths are 2.36 Å. Cr2+ is bonded to twelve equivalent B+1.50- atoms to form CrB12 cuboctahedra that share edges with twelve equivalent TiB12 cuboctahedra, faces with two equivalent TiB12 cuboctahedra, and faces with six equivalent CrB12 cuboctahedra. All Cr–B bond lengths are 2.28 Å. B+1.50- is bonded in a 9-coordinate geometry to three equivalent Ti4+, three equivalent Cr2+, and three equivalent B+1.50- atoms. All B–B bond lengths are 1.74 Å.
DOI: 10.17188/1674840
title: Materials Data on Rb3Zn3(MoO4)4 by Materials Project

description: Rb3Zn3(MoO4)4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share corners with four equivalent MoO4 tetrahedra, edges with eight equivalent RbO12 cuboctahedra, edges with four equivalent MoO4 tetrahedra, and edges with four equivalent ZnO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 3.11–3.41 Å. Mo+5.75+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent RbO12 cuboctahedra, corners with three equivalent ZnO4 tetrahedra, and edges with three equivalent RbO12 cuboctahedra. There is one shorter (1.76 Å) and three longer (1.84 Å) Mo–O bond length. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent MoO4 tetrahedra and edges with four equivalent RbO12 cuboctahedra. All Zn–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one Mo+5.75+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Mo+5.75+, and one Zn2+ atom.
DOI: 10.17188/1674841
title: Materials Data on Tm(CuS)3 by Materials Project

description: Tm(CuS)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Tm3+ is bonded to six equivalent S2- atoms to form TmS6 octahedra that share corners with twelve equivalent CuS4 tetrahedra, edges with three equivalent TmS6 octahedra, and edges with six equivalent CuS4 tetrahedra. There are three shorter (2.70 Å) and three longer (2.71 Å) Tm–S bond lengths. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent TmS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with two equivalent TmS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–55°. There are a spread of Cu–S bond distances ranging from 2.33–2.41 Å. S2- is bonded to two equivalent Tm3+ and four equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing STm2Cu4 octahedra. The corner-sharing octahedra tilt angles range from 0–90°.
DOI: 10.17188/1674842
title: Materials Data on BaAl2O6 by Materials Project

description: BaAl2O6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.36 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.77 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 1.73–1.95 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ba, one Al, and one O atom. The O–O bond length is 1.33 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two Al atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Ba and one Al atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two equivalent Al atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ba and one O atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ba and two equivalent Al atoms.
DOI: 10.17188/1674843
title: Materials Data on Ba5V3HO13 by Materials Project

description: Ba5(VO4)3(OH) crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.14 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.15 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.00 Å. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.74 Å) and two longer (1.75 Å) V–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+ and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom.
DOI: 10.17188/1674844
title: Materials Data on KSm(WO4)2 by Materials Project

description: KSm(WO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.94 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.61 Å. W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.77–1.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sm3+ and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sm3+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and one W6+ atom.
DOI: 10.17188/1674845
title: Materials Data on UCu2(SiNi4)2 by Materials Project

description: UCu2(Ni4Si)2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to twelve Ni, four equivalent Cu, and four equivalent Si atoms. There are four shorter (2.82 Å) and eight longer (3.03 Å) U–Ni bond lengths. All U–Cu bond lengths are 3.10 Å. All U–Si bond lengths are 3.15 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent U, six Ni, two equivalent Cu, and two equivalent Si atoms. There are a spread of Ni–Ni bond distances ranging from 2.47–2.65 Å. Both Ni–Cu bond lengths are 2.42 Å. Both Ni–Si bond lengths are 2.35 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to one U, five Ni, two equivalent Cu, and two equivalent Si atoms. The Ni–Ni bond length is 2.51 Å. Both Ni–Cu bond lengths are 2.55 Å. Both Ni–Si bond lengths are 2.44 Å. Cu is bonded to two equivalent U, eight Ni, and two equivalent Cu atoms to form CuU2Cu2Ni8 cuboctahedra that share corners with four equivalent SiU2Si2Ni8 cuboctahedra, corners with six equivalent CuU2Cu2Ni8 cuboctahedra, edges with four equivalent SiU2Si2Ni8 cuboctahedra, faces with two equivalent CuU2Cu2Ni8 cuboctahedra, and faces with four equivalent SiU2Si2Ni8 cuboctahedra. Both Cu–Cu bond lengths are 2.43 Å. Si is bonded to two equivalent U, eight Ni, and two equivalent Si atoms to form distorted SiU2Si2Ni8 cuboctahedra that share corners with four equivalent CuU2Cu2Ni8 cuboctahedra, corners with six equivalent SiU2Si2Ni8 cuboctahedra, edges with four equivalent CuU2Cu2Ni8 cuboctahedra, faces with two equivalent SiU2Si2Ni8 cuboctahedra, and faces with four equivalent CuU2Cu2Ni8 cuboctahedra. Both Si–Si bond lengths are 2.43 Å.
DOI: 10.17188/1674848
title: Materials Data on Hf2InPd2 by Materials Project

description: Hf2Pd2In crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent In atoms. There are two shorter (2.76 Å) and four longer (2.85 Å) Hf–Pd bond lengths. All Hf–In bond lengths are 3.32 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent In atoms. There are two shorter (2.75 Å) and four longer (2.82 Å) Hf–Pd bond lengths. All Hf–In bond lengths are 3.24 Å. Pd is bonded in a 6-coordinate geometry to six Hf and two equivalent In atoms. Both Pd–In bond lengths are 2.97 Å. In is bonded in a 12-coordinate geometry to eight Hf, four equivalent Pd, and two equivalent In atoms. Both In–In bond lengths are 3.38 Å.
DOI: 10.17188/1674849
title: Materials Data on Ba2ErCuNi2O7 by Materials Project

description: Ba2ErNi2CuO7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.00 Å. Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.42 Å) Er–O bond lengths. Ni3+ is bonded to five O2- atoms to form corner-sharing NiO5 square pyramids. There are a spread of Ni–O bond distances ranging from 1.99–2.08 Å. Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.98 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Er3+, and two equivalent Ni3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Er3+, and two equivalent Ni3+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Ni3+, and one Cu1+ atom to form distorted OBa4CuNi octahedra that share corners with nine OBa4CuNi octahedra, edges with four equivalent OBa4CuNi octahedra, and faces with two equivalent OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu1+ atoms to form distorted OBa4Cu2 octahedra that share corners with ten OBa4CuNi octahedra, edges with two equivalent OBa4Cu2 octahedra, and faces with four equivalent OBa4CuNi octahedra. The corner-sharing octahedra tilt angles range from 0–65°.
DOI: 10.17188/1674850
title: Materials Data on RbCuO by Materials Project

description: RbCuO crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Rb1+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.05 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.84 Å. O2- is bonded to four equivalent Rb1+ and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing ORb4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–14°.
DOI: 10.17188/1674851
title: Materials Data on Cr3Co(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