cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1712079
title: Materials Data on LiCoSnO4 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: 10.17188/1712080
title: Materials Data on Pr4CrS7 by Materials Project

description: Pr4CrS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.67 Å) and three longer (2.71 Å) Pr–S bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.75–3.18 Å. Cr2+ is bonded to six equivalent S2- atoms to form face-sharing CrS6 octahedra. There are three shorter (2.59 Å) and three longer (2.65 Å) Cr–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the second S2- site, S2- is bonded to four Pr3+ atoms to form corner-sharing SPr4 tetrahedra. In the third S2- site, S2- is bonded to three equivalent Pr3+ and two equivalent Cr2+ atoms to form distorted SPr3Cr2 square pyramids that share corners with two equivalent SPr3Cr2 square pyramids, corners with three equivalent SPr4 tetrahedra, edges with four equivalent SPr3Cr2 square pyramids, and faces with two equivalent SPr3Cr2 square pyramids.
DOI: 10.17188/1712081
title: Materials Data on MgGa5 by Materials Project

description: MgGa5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to ten Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.89–3.07 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to ten Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.84–3.06 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Mg and six Ga atoms. There are two shorter (2.90 Å) and two longer (2.98 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mg and four Ga atoms. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Mg and two equivalent Ga atoms. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Mg and six Ga atoms.
DOI: 10.17188/1712082
title: Materials Data on MgB3O13 by Materials Project

description: (MgB3O10)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of three oxygen molecules and one MgB3O10 ribbon oriented in the (1, 0, 0) direction. In the MgB3O10 ribbon, Mg is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Mg–O bond distances ranging from 1.96–2.57 Å. There are three inequivalent B sites. In the first B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.43–1.57 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.56 Å) O–O bond length. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. In the third O site, O is bonded in an L-shaped geometry to two equivalent Mg atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent Mg and one B atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one B atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a single-bond geometry to one B atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the tenth O site, O is bonded in a single-bond geometry to one B and one O atom.
DOI: 10.17188/1712083
title: Materials Data on Tb2Hf3Si4 by Materials Project

description: Tb2Hf3Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Tb is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Tb–Si bond distances ranging from 2.90–3.24 Å. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded to six Si atoms to form corner-sharing HfSi6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Hf–Si bond distances ranging from 2.79–2.92 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Hf–Si bond distances ranging from 2.69–2.80 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Tb, four Hf, and one Si atom. The Si–Si bond length is 2.57 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Tb, five Hf, and one Si atom.
DOI: 10.17188/1712084
title: Materials Data on Nd2TiCuO6 by Materials Project

description: Nd2TiCuO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.68 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Ti–O bond distances ranging from 1.94–2.00 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Cu–O bond distances ranging from 1.97–2.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+, one Ti4+, and one Cu2+ atom to form distorted corner-sharing ONd2TiCu tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one Ti4+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one Ti4+, and one Cu2+ atom.
DOI: 10.17188/1712085
title: Materials Data on Mn2CdN2 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: 10.17188/1712086
title: Materials Data on Sc6Al16Rh7 by Materials Project

description: Sc6Rh7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Rh and eight Al atoms. All Sc–Rh bond lengths are 3.15 Å. There are four shorter (2.97 Å) and four longer (3.02 Å) Sc–Al bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Sc and eight Al atoms to form a mixture of distorted face and corner-sharing RhSc4Al8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.73 Å) Rh–Al bond lengths. In the second Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Rh–Al bond lengths are 2.56 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to three equivalent Sc and three equivalent Rh atoms. In the second Al site, Al is bonded in a 4-coordinate geometry to three equivalent Sc and four Rh atoms.
DOI: 10.17188/1712089
title: Materials Data on CaCrCu3Se4 by Materials Project

description: CaCrCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent Se2- atoms to form CaSe4 tetrahedra that share corners with four equivalent CrSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Ca–Se bond lengths are 2.77 Å. Cr3+ is bonded to four equivalent Se2- atoms to form CrSe4 tetrahedra that share corners with four equivalent CaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Cr–Se bond lengths are 2.38 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CaSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent CrSe4 tetrahedra. All Cu–Se bond lengths are 2.52 Å. Se2- is bonded to one Ca2+, one Cr3+, and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeCaCrCu3 trigonal bipyramids.
DOI: 10.17188/1712090
title: Materials Data on SmH4(C3O4)2 by Materials Project

description: SmC5H4O7CO crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four formaldehyde molecules and two SmC5H4O7 ribbons oriented in the (0, 0, 1) direction. In each SmC5H4O7 ribbon, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.86 Å. There are five inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.28 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. In the third C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the fifth C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. There are four 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 1.00 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. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sm3+ and one C+1.50+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ and one C+1.50+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sm3+ and one C+1.50+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one C+1.50+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Sm3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms.
DOI: 10.17188/1712092
title: Materials Data on Bi2SeO7 by Materials Project

description: Bi2SeO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.54 Å. In the second Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.90 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Bi4+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Bi4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi4+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi4+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi4+ and one Se6+ atom.
DOI: 10.17188/1712093
title: Materials Data on Tl(SeO3)2 by Materials Project

description: TlSeO3SeO3 is Ammonia-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four SeO3 clusters and four TlSeO3 clusters. In each SeO3 cluster, Se is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.65 Å) and one longer (1.66 Å) Se–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In each TlSeO3 cluster, Tl is bonded in a distorted single-bond geometry to one O atom. The Tl–O bond length is 2.83 Å. Se is bonded in a trigonal non-coplanar geometry to three O atoms. All Se–O bond lengths are 1.67 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a single-bond geometry to one Tl and one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom.
DOI: 10.17188/1712094
title: Materials Data on In2HgPb by Materials Project

description: HgIn2Pb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HgIn2Pb ribbons oriented in the (1, 0, 0) direction. Hg is bonded in a linear geometry to two equivalent In atoms. Both Hg–In bond lengths are 2.98 Å. In is bonded in a linear geometry to one Hg and one Pb atom. The In–Pb bond length is 2.83 Å. Pb is bonded in a linear geometry to two equivalent In atoms.
DOI: 10.17188/1712095
title: Materials Data on Rb5In(MoO4)4 by Materials Project

description: Rb5In(MoO4)4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.29 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.54 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to six O2- atoms. There are four shorter (2.97 Å) and two longer (3.03 Å) Rb–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Mo–O bond distances ranging from 1.78–1.86 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.18–2.24 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Mo6+, and one In3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Mo6+, and one In3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo6+, and one In3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom.
DOI: 10.17188/1712097
title: Materials Data on Sm(CoB)4 by Materials Project

description: SmCo4B4 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Sm2+ is bonded in a 8-coordinate geometry to eight equivalent B+1.50- atoms. There are four shorter (2.79 Å) and four longer (2.82 Å) Sm–B bond lengths. Co1+ is bonded in a 5-coordinate geometry to five equivalent B+1.50- atoms. There are a spread of Co–B bond distances ranging from 1.99–2.44 Å. B+1.50- is bonded in a 5-coordinate geometry to two equivalent Sm2+, five equivalent Co1+, and one B+1.50- atom. The B–B bond length is 1.79 Å.
DOI: 10.17188/1712098
title: Materials Data on Li5Mn2CoO8 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: 10.17188/1712099
title: Materials Data on Li4Ti3(CoO4)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: 10.17188/1712100
title: Materials Data on NaAlH2 by Materials Project

description: NaAlH2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Na is bonded to six equivalent H atoms to form distorted edge-sharing NaH6 octahedra. There are a spread of Na–H bond distances ranging from 2.23–2.49 Å. Al is bonded in a distorted rectangular see-saw-like geometry to four equivalent H atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Al–H bond length. H is bonded to three equivalent Na and two equivalent Al atoms to form a mixture of distorted edge and corner-sharing HNa3Al2 trigonal bipyramids.
DOI: 10.17188/1712101
title: Materials Data on KMg6Si by Materials Project

description: KMg6Si crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to eight Mg and two equivalent Si atoms. There are a spread of K–Mg bond distances ranging from 3.42–3.66 Å. Both K–Si bond lengths are 3.46 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to one K, six Mg, and one Si atom. There are a spread of Mg–Mg bond distances ranging from 3.06–3.24 Å. The Mg–Si bond length is 2.75 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K, five Mg, and two equivalent Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.25 Å. Both Mg–Si bond lengths are 2.88 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K and eight Mg atoms. Both Mg–Mg bond lengths are 3.16 Å. In the fourth Mg site, Mg is bonded in a distorted hexagonal planar geometry to six Mg atoms. Si is bonded in a 8-coordinate geometry to two equivalent K and six Mg atoms.
DOI: 10.17188/1712102
title: Materials Data on Er6Al3Si by Materials Project

description: Er6Al3Si crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded to five Al atoms to form a mixture of distorted edge and corner-sharing ErAl5 trigonal bipyramids. There are a spread of Er–Al bond distances ranging from 3.11–3.39 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to four Al and two Si atoms. There are a spread of Er–Al bond distances ranging from 2.98–3.30 Å. There are one shorter (2.95 Å) and one longer (3.13 Å) Er–Si bond lengths. In the third Er site, Er is bonded in a 4-coordinate geometry to six Al atoms. There are a spread of Er–Al bond distances ranging from 2.98–3.65 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to nine Er atoms. In the second Al site, Al is bonded in a 10-coordinate geometry to nine Er and one Al atom. The Al–Al bond length is 2.74 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Er atoms. In the second Si site, Si is bonded in a 8-coordinate geometry to eight equivalent Er atoms.
DOI: 10.17188/1712103
title: Materials Data on Sr2NiRuO6 by Materials Project

description: Sr2NiRuO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent RuO6 octahedra, and faces with four equivalent NiO6 octahedra. All Sr–O bond lengths are 2.80 Å. Ru6+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–O bond lengths are 1.93 Å. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 2.03 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ru6+, and one Ni2+ atom.
DOI: 10.17188/1712104
title: Materials Data on K3ErCl6 by Materials Project

description: K3ErCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent Cl1- atoms to form distorted KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent KCl6 octahedra, and faces with four equivalent ErCl6 octahedra. All K–Cl bond lengths are 3.95 Å. In the second K1+ site, K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent ErCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 2.98 Å. Er3+ is bonded to six equivalent Cl1- atoms to form ErCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–Cl bond lengths are 2.61 Å. Cl1- is bonded in a linear geometry to five K1+ and one Er3+ atom.
DOI: 10.17188/1712105
title: Materials Data on NaCoPO4 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