cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1744215
title: Materials Data on Na2SO14 by Materials Project

description: Na2SO14 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Na2SO14 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.65 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 2.35–2.85 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.29 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.27 Å) and one longer (1.33 Å) O–O bond length. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in an L-shaped geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.33 Å. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to two Na and one O atom. In the ninth O site, O is bonded in a water-like geometry to one Na and one S atom. In the tenth O site, O is bonded in a single-bond geometry to one O atom. In the eleventh O site, O is bonded in a distorted linear geometry to two Na and one S atom. In the twelfth O site, O is bonded in a single-bond geometry to one O atom. In the thirteenth O site, O is bonded in a water-like geometry to one Na and one S atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom.
DOI: 10.17188/1744216
title: Materials Data on Rb3NdCl6 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: 10.17188/1744217
title: Materials Data on Li3Cu4NiO8 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: 10.17188/1744218
title: Materials Data on U2B6W by Materials Project

description: U2WB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded in a 2-coordinate geometry to fourteen B2- atoms. There are a spread of U–B bond distances ranging from 2.64–2.80 Å. In the second U3+ site, U3+ is bonded in a 12-coordinate geometry to one U3+ and twelve B2- atoms. The U–U bond length is 2.53 Å. There are a spread of U–B bond distances ranging from 2.63–2.74 Å. W6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of W–B bond distances ranging from 2.37–2.42 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent U3+, two equivalent W6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.78–1.83 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four U3+, two equivalent W6+, and three B2- atoms. There is one shorter (1.69 Å) and one longer (1.81 Å) B–B bond length. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four U3+, two equivalent W6+, and three B2- atoms. There is one shorter (1.77 Å) and one longer (1.79 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four U3+, two equivalent W6+, and three B2- atoms. There is one shorter (1.68 Å) and one longer (1.83 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four U3+, two equivalent W6+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 8-coordinate geometry to six U3+ and two B2- atoms.
DOI: 10.17188/1744219
title: Materials Data on Tb4ZrAl15 by Materials Project

description: Tb4ZrAl15 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to twelve Al atoms to form TbAl12 cuboctahedra that share corners with six equivalent AlTb2Zr2Al8 cuboctahedra, corners with nine TbAl12 cuboctahedra, a faceface with one ZrAl12 cuboctahedra, and faces with six TbAl12 cuboctahedra. There are a spread of Tb–Al bond distances ranging from 3.02–3.06 Å. In the second Tb site, Tb is bonded to twelve Al atoms to form TbAl12 cuboctahedra that share corners with twelve TbAl12 cuboctahedra, edges with six equivalent AlTb2Zr2Al8 cuboctahedra, faces with three equivalent TbAl12 cuboctahedra, faces with three equivalent ZrAl12 cuboctahedra, and faces with three equivalent AlTb2Zr2Al8 cuboctahedra. There are a spread of Tb–Al bond distances ranging from 2.97–3.04 Å. Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with six equivalent ZrAl12 cuboctahedra, edges with six equivalent AlTb2Zr2Al8 cuboctahedra, faces with six equivalent AlTb2Zr2Al8 cuboctahedra, and faces with eight TbAl12 cuboctahedra. There are six shorter (3.01 Å) and six longer (3.03 Å) Zr–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Tb, two equivalent Zr, and eight Al atoms to form distorted AlTb2Zr2Al8 cuboctahedra that share corners with four equivalent TbAl12 cuboctahedra, corners with six equivalent AlTb2Zr2Al8 cuboctahedra, edges with two equivalent ZrAl12 cuboctahedra, edges with four equivalent TbAl12 cuboctahedra, edges with four equivalent AlTb2Zr2Al8 cuboctahedra, faces with two equivalent TbAl12 cuboctahedra, faces with two equivalent ZrAl12 cuboctahedra, and faces with four equivalent AlTb2Zr2Al8 cuboctahedra. There are four shorter (2.87 Å) and four longer (3.03 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted square co-planar geometry to four Tb and two equivalent Al atoms. Both Al–Al bond lengths are 3.00 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to three Tb, one Zr, and six Al atoms. Both Al–Al bond lengths are 2.76 Å.
DOI: 10.17188/1744220
title: Materials Data on MgGa5 by Materials Project

description: MgGa5 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Ga atoms to form distorted MgGa6 cuboctahedra that share corners with twelve equivalent GaGa12 cuboctahedra, edges with six equivalent MgGa6 cuboctahedra, and faces with two equivalent GaGa12 cuboctahedra. All Mg–Ga bond lengths are 2.95 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to three equivalent Mg and three equivalent Ga atoms to form a mixture of distorted corner, edge, and face-sharing GaMg3Ga3 cuboctahedra. All Ga–Ga bond lengths are 2.94 Å. In the second Ga site, Ga is bonded to twelve Ga atoms to form GaGa12 cuboctahedra that share corners with six equivalent MgGa6 cuboctahedra, corners with eighteen GaMg3Ga3 cuboctahedra, edges with eighteen GaMg3Ga3 cuboctahedra, a faceface with one MgGa6 cuboctahedra, and faces with thirteen GaGa12 cuboctahedra. There are three shorter (2.95 Å) and six longer (3.06 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded to twelve Ga atoms to form GaGa12 cuboctahedra that share corners with eighteen GaMg3Ga3 cuboctahedra, edges with eighteen GaGa12 cuboctahedra, and faces with twenty GaMg3Ga3 cuboctahedra. All Ga–Ga bond lengths are 3.06 Å.
DOI: 10.17188/1744221
title: Materials Data on Sr18Ni13O42 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: 10.17188/1744222
title: Materials Data on Li4Co2OF7 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: 10.17188/1744223
title: Materials Data on LiMn2(PO4)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: 10.17188/1744224
title: Materials Data on NaIn2Bi by Materials Project

description: NaIn2Bi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaIn2Bi ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent In atoms. Both Na–In bond lengths are 3.10 Å. In is bonded in a linear geometry to one Na and one Bi atom. The In–Bi bond length is 2.73 Å. Bi is bonded in a linear geometry to two equivalent In atoms.
DOI: 10.17188/1744225
title: Materials Data on BaH2(CO2)4 by Materials Project

description: BaH2(CO2)4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two BaH2(CO2)4 sheets oriented in the (1, 0, 0) direction. Ba2+ is bonded in a 10-coordinate geometry to two equivalent H1+ and eight O2- atoms. Both Ba–H bond lengths are 3.07 Å. There are a spread of Ba–O bond distances ranging from 2.73–3.20 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a distorted single-bond geometry to one Ba2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom.
DOI: 10.17188/1744226
title: Materials Data on CdH8(NO5)2 by Materials Project

description: CdH8(NO5)2 is gamma plutonium structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two CdH8(NO5)2 clusters. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.31–2.66 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. There are eight 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third 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 fourth 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 fifth 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 sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to one Cd2+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to one Cd2+ and two H1+ atoms.
DOI: 10.17188/1744227
title: Materials Data on NaCaPH18SO12 by Materials Project

description: NaCaPH18SO12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.41 Å) and three longer (2.49 Å) Na–O bond lengths. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.47–2.83 Å. P5+ is bonded in a distorted tetrahedral geometry to one S2- and three equivalent O2- atoms. The P–S bond length is 2.06 Å. All P–O bond lengths are 1.55 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. 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 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. S2- is bonded in a single-bond geometry to one P5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Ca2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Ca2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and three H1+ atoms.
DOI: 10.17188/1744228
title: Materials Data on TiAl by Materials Project

description: TiAl is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ti is bonded to six equivalent Ti and six equivalent Al atoms to form TiTi6Al6 cuboctahedra that share corners with eighteen equivalent TiTi6Al6 cuboctahedra, edges with six equivalent TiTi6Al6 cuboctahedra, edges with twelve equivalent AlTi6Al6 cuboctahedra, faces with eight equivalent TiTi6Al6 cuboctahedra, and faces with twelve equivalent AlTi6Al6 cuboctahedra. All Ti–Ti bond lengths are 2.87 Å. All Ti–Al bond lengths are 2.87 Å. Al is bonded to six equivalent Ti and six equivalent Al atoms to form AlTi6Al6 cuboctahedra that share corners with eighteen equivalent AlTi6Al6 cuboctahedra, edges with six equivalent AlTi6Al6 cuboctahedra, edges with twelve equivalent TiTi6Al6 cuboctahedra, faces with eight equivalent AlTi6Al6 cuboctahedra, and faces with twelve equivalent TiTi6Al6 cuboctahedra. All Al–Al bond lengths are 2.87 Å.
DOI: 10.17188/1744229
title: Materials Data on Mg2SbN3 by Materials Project

description: Mg2SbN3 is Enargite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with five equivalent SbN4 tetrahedra and corners with seven equivalent MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.09–2.18 Å. Sb5+ is bonded to four N3- atoms to form SbN4 tetrahedra that share corners with two equivalent SbN4 tetrahedra and corners with ten equivalent MgN4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.07 Å) Sb–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Mg2+ and one Sb5+ atom to form corner-sharing NMg3Sb tetrahedra. In the second N3- site, N3- is bonded to two equivalent Mg2+ and two equivalent Sb5+ atoms to form corner-sharing NMg2Sb2 tetrahedra.
DOI: 10.17188/1744230
title: Materials Data on Na3NiBSO7 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: 10.17188/1744231
title: Materials Data on LiNi(PO3)3 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: 10.17188/1744232
title: Materials Data on BaV2SeO8 by Materials Project

description: BaV2SeO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.33 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form distorted corner-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.63–2.32 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–47°. There are a spread of V–O bond distances ranging from 1.67–1.81 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.68 Å) and two longer (1.78 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two V5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one V5+, and one Se4+ atom.
DOI: 10.17188/1744233
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ce4+ is bonded to four equivalent Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.73 Å. Se2- is bonded in a water-like geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1744234
title: Materials Data on ClO by Materials Project

description: ClO is alpha carbon monoxide-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight chlorine molecules and eight hydrogen peroxide molecules.
DOI: 10.17188/1744236
title: Materials Data on MoP2O7 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: 10.17188/1744237
title: Materials Data on UTcO3 by Materials Project

description: UTcO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. U4+ is bonded to twelve equivalent O2- atoms to form UO12 cuboctahedra that share corners with twelve equivalent UO12 cuboctahedra, faces with six equivalent UO12 cuboctahedra, and faces with eight equivalent TcO6 octahedra. All U–O bond lengths are 2.81 Å. Tc2+ is bonded to six equivalent O2- atoms to form TcO6 octahedra that share corners with six equivalent TcO6 octahedra and faces with eight equivalent UO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tc–O bond lengths are 1.98 Å. O2- is bonded in a distorted linear geometry to four equivalent U4+ and two equivalent Tc2+ atoms.
DOI: 10.17188/1744239
title: Materials Data on Lu2CoTe2(SO7)2 by Materials Project

description: Lu2CoTe2(SO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with three equivalent SO4 tetrahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one LuO7 pentagonal bipyramid. There are a spread of Lu–O bond distances ranging from 2.19–2.52 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SO4 tetrahedra and edges with two equivalent LuO7 pentagonal bipyramids. There are a spread of Co–O bond distances ranging from 2.05–2.14 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.92 Å) Te–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Lu3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+, one Co2+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Lu3+, one Co2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Lu3+ and one Te4+ atom.
DOI: 10.17188/1744240
title: Materials Data on Mn5O3F5 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