cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1699867
title: Materials Data on Rb2LaNb5O15 by Materials Project

description: Rb2LaNb5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.26 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share faces with two equivalent LaO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are four shorter (2.67 Å) and eight longer (2.74 Å) La–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. There are two shorter (1.99 Å) and four longer (2.02 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–35°. There are a spread of Nb–O bond distances ranging from 1.92–2.12 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one La3+, and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Rb1+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1699868
title: Materials Data on CuSNO3 by Materials Project

description: (CuSO3)2N2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six ammonia molecules and three CuSO3 sheets oriented in the (0, 0, 1) direction. In each CuSO3 sheet, Cu3+ is bonded to one S2- and three equivalent O2- atoms to form CuSO3 tetrahedra that share corners with three equivalent SCuO3 tetrahedra. The Cu–S bond length is 2.20 Å. All Cu–O bond lengths are 1.98 Å. S2- is bonded to one Cu3+ and three equivalent O2- atoms to form SCuO3 tetrahedra that share corners with three equivalent CuSO3 tetrahedra. All S–O bond lengths are 1.50 Å. O2- is bonded in a bent 150 degrees geometry to one Cu3+ and one S2- atom.
DOI: 10.17188/1699869
title: Materials Data on Rb2LaF5 by Materials Project

description: Rb2LaF5 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 8-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.85–3.07 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.87–3.18 Å. La3+ is bonded to seven F1- atoms to form distorted edge-sharing LaF7 pentagonal bipyramids. There are a spread of La–F bond distances ranging from 2.34–2.47 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Rb1+ and two equivalent La3+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Rb1+ and one La3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Rb1+ and two equivalent La3+ atoms. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to four Rb1+ and one La3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to four Rb1+ and one La3+ atom.
DOI: 10.17188/1699870
title: Materials Data on MgZn2Ir by Materials Project

description: MgIrZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to six equivalent Ir and eight equivalent Zn atoms. All Mg–Ir bond lengths are 3.10 Å. All Mg–Zn bond lengths are 2.69 Å. Ir is bonded in a distorted body-centered cubic geometry to six equivalent Mg and eight equivalent Zn atoms. All Ir–Zn bond lengths are 2.69 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Ir atoms.
DOI: 10.17188/1699871
title: Materials Data on Sr4BrN2Cl by Materials Project

description: Sr4N2BrCl is Caswellsilverite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to three equivalent N3- and three equivalent Cl1- atoms to form a mixture of distorted corner and edge-sharing SrN3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–N bond lengths are 2.64 Å. All Sr–Cl bond lengths are 3.17 Å. In the second Sr2+ site, Sr2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted corner and edge-sharing SrBr3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–N bond lengths are 2.64 Å. All Sr–Br bond lengths are 3.28 Å. N3- is bonded to six Sr2+ atoms to form NSr6 octahedra that share corners with three equivalent ClSr6 octahedra, edges with three equivalent ClSr6 octahedra, and edges with six equivalent NSr6 octahedra. The corner-sharing octahedral tilt angles are 14°. Br1- is bonded in a 6-coordinate geometry to six equivalent Sr2+ atoms. Cl1- is bonded to six equivalent Sr2+ atoms to form distorted ClSr6 octahedra that share corners with six equivalent NSr6 octahedra, edges with six equivalent NSr6 octahedra, and edges with six equivalent ClSr6 octahedra. The corner-sharing octahedral tilt angles are 14°.
DOI: 10.17188/1699872
title: Materials Data on LiFe2O2F3 by Materials Project

description: LiFe2O2F3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to two equivalent O2- and four F1- atoms to form LiO2F4 octahedra that share corners with two equivalent LiO2F4 octahedra, corners with six equivalent FeO3F3 octahedra, and edges with four equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. Both Li–O bond lengths are 2.15 Å. There are two shorter (2.03 Å) and two longer (2.06 Å) Li–F bond lengths. Fe3+ is bonded to three equivalent O2- and three F1- atoms to form FeO3F3 octahedra that share corners with three equivalent LiO2F4 octahedra, corners with four equivalent FeO3F3 octahedra, an edgeedge with one FeO3F3 octahedra, edges with two equivalent LiO2F4 octahedra, and a faceface with one FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Fe–O bond distances ranging from 1.92–1.94 Å. There are a spread of Fe–F bond distances ranging from 1.95–2.05 Å. O2- is bonded to one Li1+ and three equivalent Fe3+ atoms to form a mixture of edge and corner-sharing OLiFe3 trigonal pyramids. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1699873
title: Materials Data on Sm2TiCo16 by Materials Project

description: Sm2TiCo16 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Sm–Co bond distances ranging from 2.98–3.23 Å. In the second Sm site, Sm is bonded in a 9-coordinate geometry to one Ti and eighteen Co atoms. The Sm–Ti bond length is 3.16 Å. There are a spread of Sm–Co bond distances ranging from 2.96–3.32 Å. Ti is bonded in a 1-coordinate geometry to one Sm and thirteen Co atoms. There are a spread of Ti–Co bond distances ranging from 2.32–2.68 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two Sm, one Ti, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.37–2.71 Å. In the second Co site, Co is bonded to two Sm, one Ti, and nine Co atoms to form distorted CoSm2TiCo9 cuboctahedra that share corners with fourteen CoSm3TiCo8 cuboctahedra, edges with six CoSm3TiCo8 cuboctahedra, and faces with ten CoSm2TiCo9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.53 Å. In the third Co site, Co is bonded to three Sm, one Ti, and eight Co atoms to form CoSm3TiCo8 cuboctahedra that share corners with fifteen CoSm2TiCo9 cuboctahedra, edges with eight CoSm3TiCo8 cuboctahedra, and faces with ten CoSm2TiCo9 cuboctahedra. Both Co–Co bond lengths are 2.47 Å. In the fourth Co site, Co is bonded to three Sm and nine Co atoms to form CoSm3Co9 cuboctahedra that share corners with fifteen CoSm2TiCo9 cuboctahedra, edges with eight CoSm3TiCo8 cuboctahedra, and faces with ten CoSm2TiCo9 cuboctahedra. The Co–Co bond length is 2.59 Å. In the fifth Co site, Co is bonded in a distorted single-bond geometry to one Sm, one Ti, and twelve Co atoms.
DOI: 10.17188/1699874
title: Materials Data on AlCo2Ni by Materials Project

description: Co2NiAl is beta Cu3Ti-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Co is bonded to four equivalent Co, four equivalent Ni, and four equivalent Al atoms to form CoAl4Co4Ni4 cuboctahedra that share corners with twelve equivalent CoAl4Co4Ni4 cuboctahedra, edges with eight equivalent CoAl4Co4Ni4 cuboctahedra, edges with eight equivalent NiAl4Co8 cuboctahedra, edges with eight equivalent AlCo8Ni4 cuboctahedra, faces with four equivalent NiAl4Co8 cuboctahedra, faces with four equivalent AlCo8Ni4 cuboctahedra, and faces with ten equivalent CoAl4Co4Ni4 cuboctahedra. All Co–Co bond lengths are 2.52 Å. All Co–Ni bond lengths are 2.52 Å. All Co–Al bond lengths are 2.52 Å. Ni is bonded to eight equivalent Co and four equivalent Al atoms to form NiAl4Co8 cuboctahedra that share corners with four equivalent NiAl4Co8 cuboctahedra, corners with eight equivalent AlCo8Ni4 cuboctahedra, edges with eight equivalent NiAl4Co8 cuboctahedra, edges with sixteen equivalent CoAl4Co4Ni4 cuboctahedra, faces with four equivalent NiAl4Co8 cuboctahedra, faces with six equivalent AlCo8Ni4 cuboctahedra, and faces with eight equivalent CoAl4Co4Ni4 cuboctahedra. All Ni–Al bond lengths are 2.52 Å. Al is bonded to eight equivalent Co and four equivalent Ni atoms to form AlCo8Ni4 cuboctahedra that share corners with four equivalent AlCo8Ni4 cuboctahedra, corners with eight equivalent NiAl4Co8 cuboctahedra, edges with eight equivalent AlCo8Ni4 cuboctahedra, edges with sixteen equivalent CoAl4Co4Ni4 cuboctahedra, faces with four equivalent AlCo8Ni4 cuboctahedra, faces with six equivalent NiAl4Co8 cuboctahedra, and faces with eight equivalent CoAl4Co4Ni4 cuboctahedra.
DOI: 10.17188/1699875
title: Materials Data on BaSrZnWO6 by Materials Project

description: BaSrWZnO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent WO6 octahedra, and faces with four equivalent ZnO6 octahedra. All Ba–O bond lengths are 2.89 Å. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent WO6 octahedra, and faces with four equivalent ZnO6 octahedra. All Sr–O bond lengths are 2.89 Å. W6+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent ZnO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 1.96 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent WO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–O bond lengths are 2.13 Å. O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, one W6+, and one Zn2+ atom.
DOI: 10.17188/1699876
title: Materials Data on HfH8(SO6)2 by Materials Project

description: HfH8(SO6)2 crystallizes in the orthorhombic Fddd space group. The structure is two-dimensional and consists of four HfH8(SO6)2 sheets oriented in the (0, 0, 1) direction. Hf4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.18 Å) and four longer (2.19 Å) Hf–O bond lengths. There are two 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. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Hf4+ and two H1+ atoms.
DOI: 10.17188/1699878
title: Materials Data on Eu9(Ni13P6)2 by Materials Project

description: Eu9(Ni13P6)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Eu sites. In the first Eu site, Eu is bonded in a 12-coordinate geometry to twelve Ni and four equivalent P atoms. There are a spread of Eu–Ni bond distances ranging from 2.95–3.16 Å. All Eu–P bond lengths are 3.07 Å. In the second Eu site, Eu is bonded in a 10-coordinate geometry to ten Ni and four equivalent P atoms. There are a spread of Eu–Ni bond distances ranging from 2.96–3.15 Å. All Eu–P bond lengths are 2.99 Å. In the third Eu site, Eu is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Eu–Ni bond distances ranging from 2.97–3.12 Å. There are two shorter (2.95 Å) and four longer (2.99 Å) Eu–P bond lengths. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to six equivalent Eu and three equivalent P atoms. All Ni–P bond lengths are 2.31 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Eu and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.38 Å. In the third Ni site, Ni is bonded to four Eu and four P atoms to form a mixture of distorted face, edge, and corner-sharing NiEu4P4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.34 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a distorted single-bond geometry to two equivalent Eu, four equivalent Ni, and one P atom. All Ni–Ni bond lengths are 2.45 Å. The Ni–P bond length is 2.16 Å. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Eu and eight Ni atoms. There are two shorter (2.38 Å) and two longer (2.52 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded in a 2-coordinate geometry to six Eu, one Ni, and two equivalent P atoms. Both Ni–P bond lengths are 2.28 Å. In the seventh Ni site, Ni is bonded to four Eu and four P atoms to form a mixture of distorted face, edge, and corner-sharing NiEu4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.36 Å. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to three Eu, one Ni, and three P atoms. There are one shorter (2.23 Å) and two longer (2.34 Å) Ni–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Eu and seven Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Eu and five Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Eu and five Ni atoms.
DOI: 10.17188/1699879
title: Materials Data on Tb3Pr by Materials Project

description: Tb3Pr is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to eight Tb and four equivalent Pr atoms to form TbTb8Pr4 cuboctahedra that share corners with four equivalent PrTb12 cuboctahedra, corners with fourteen TbTb8Pr4 cuboctahedra, edges with six equivalent PrTb12 cuboctahedra, edges with twelve TbTb8Pr4 cuboctahedra, faces with four equivalent PrTb12 cuboctahedra, and faces with sixteen TbTb8Pr4 cuboctahedra. There are a spread of Tb–Tb bond distances ranging from 3.60–3.67 Å. There are two shorter (3.62 Å) and two longer (3.64 Å) Tb–Pr bond lengths. In the second Tb site, Tb is bonded to eight equivalent Tb and four equivalent Pr atoms to form TbTb8Pr4 cuboctahedra that share corners with four equivalent PrTb12 cuboctahedra, corners with fourteen TbTb8Pr4 cuboctahedra, edges with six equivalent PrTb12 cuboctahedra, edges with twelve equivalent TbTb8Pr4 cuboctahedra, faces with four equivalent PrTb12 cuboctahedra, and faces with sixteen TbTb8Pr4 cuboctahedra. There are two shorter (3.62 Å) and two longer (3.64 Å) Tb–Pr bond lengths. Pr is bonded to twelve Tb atoms to form PrTb12 cuboctahedra that share corners with six equivalent PrTb12 cuboctahedra, corners with twelve equivalent TbTb8Pr4 cuboctahedra, edges with eighteen TbTb8Pr4 cuboctahedra, faces with eight equivalent PrTb12 cuboctahedra, and faces with twelve TbTb8Pr4 cuboctahedra.
DOI: 10.17188/1699880
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Keatite-like structured and crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. there are three inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.71–2.74 Å. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.70 Å. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.70 Å) and two longer (2.74 Å) Ce–Se bond lengths. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1699881
title: Materials Data on Rb2NaYI6 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: 10.17188/1699882
title: Materials Data on Fe2S3O17 by Materials Project

description: Fe2S3O17 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Fe2S3O17 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.85–2.03 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.77–1.96 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–37°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a single-bond geometry to one Fe atom. In the third O site, O is bonded in a single-bond geometry to one Fe atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom. In the ninth O site, O is bonded in a linear geometry to one Fe and one S atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom.
DOI: 10.17188/1699883
title: Materials Data on CeMg2 by Materials Project

description: CeMg2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to seven equivalent Mg and five equivalent Ce atoms to form distorted MgCe5Mg7 cuboctahedra that share corners with six equivalent CeCe2Mg10 cuboctahedra, corners with twelve equivalent MgCe5Mg7 cuboctahedra, edges with four equivalent CeCe2Mg10 cuboctahedra, edges with fourteen equivalent MgCe5Mg7 cuboctahedra, faces with eight equivalent CeCe2Mg10 cuboctahedra, and faces with twelve equivalent MgCe5Mg7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.46 Å. There are a spread of Mg–Ce bond distances ranging from 3.31–3.48 Å. Ce is bonded to ten equivalent Mg and two equivalent Ce atoms to form CeCe2Mg10 cuboctahedra that share corners with six equivalent CeCe2Mg10 cuboctahedra, corners with twelve equivalent MgCe5Mg7 cuboctahedra, edges with eight equivalent MgCe5Mg7 cuboctahedra, edges with ten equivalent CeCe2Mg10 cuboctahedra, faces with four equivalent CeCe2Mg10 cuboctahedra, and faces with sixteen equivalent MgCe5Mg7 cuboctahedra. Both Ce–Ce bond lengths are 3.12 Å.
DOI: 10.17188/1699886
title: Materials Data on LiO2 by Materials Project

description: LiO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. There are six shorter (2.13 Å) and two longer (2.23 Å) Li–O bond lengths. O is bonded in a 4-coordinate geometry to four equivalent Li atoms.
DOI: 10.17188/1699887
title: Materials Data on TiCuO3 by Materials Project

description: CuTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent CuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.93 Å. Cu2+ is bonded to twelve equivalent O2- atoms to form CuO12 cuboctahedra that share corners with twelve equivalent CuO12 cuboctahedra, faces with six equivalent CuO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Cu–O bond lengths are 2.72 Å. O2- is bonded in a linear geometry to two equivalent Ti4+ and four equivalent Cu2+ atoms.