cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1651910
title: Materials Data on Ca3CoN3 by Materials Project

description: Ca3CoN3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca2+ is bonded to five equivalent N3- atoms to form a mixture of edge and corner-sharing CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.44–2.63 Å. Co3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Co–N bond lengths are 1.77 Å. N3- is bonded to five equivalent Ca2+ and one Co3+ atom to form a mixture of distorted edge and corner-sharing NCa5Co octahedra. The corner-sharing octahedra tilt angles range from 12–49°.
DOI: 10.17188/1651911
title: Materials Data on Zn2CoCu by Materials Project

description: CoCuZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CoCuZn2 ribbons oriented in the (1, 0, 0) direction. Co is bonded in a linear geometry to two equivalent Zn atoms. Both Co–Zn bond lengths are 2.44 Å. Cu is bonded in a linear geometry to two equivalent Zn atoms. Both Cu–Zn bond lengths are 2.40 Å. Zn is bonded in a linear geometry to one Co and one Cu atom.
DOI: 10.17188/1651912
title: Materials Data on Na2SO4 by Materials Project

description: Na2SO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.70 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.86 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.81 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–3.01 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.52–1.56 Å. In the second S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.52 Å) and two longer (1.54 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Na1+ and one O2- atom. The O–O bond length is 1.27 Å. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form corner-sharing ONa3S tetrahedra. In the sixth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted corner-sharing ONa3S tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one O2- atom.
DOI: 10.17188/1651915
title: Materials Data on Li5Mn5O9F 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: 10.17188/1651916
title: Materials Data on ZrSc by Materials Project

description: ScZr is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sc is bonded to six equivalent Sc and six equivalent Zr atoms to form ScZr6Sc6 cuboctahedra that share corners with eighteen equivalent ScZr6Sc6 cuboctahedra, edges with six equivalent ScZr6Sc6 cuboctahedra, edges with twelve equivalent ZrZr6Sc6 cuboctahedra, faces with eight equivalent ScZr6Sc6 cuboctahedra, and faces with twelve equivalent ZrZr6Sc6 cuboctahedra. All Sc–Sc bond lengths are 3.27 Å. All Sc–Zr bond lengths are 3.19 Å. Zr is bonded to six equivalent Sc and six equivalent Zr atoms to form ZrZr6Sc6 cuboctahedra that share corners with eighteen equivalent ZrZr6Sc6 cuboctahedra, edges with six equivalent ZrZr6Sc6 cuboctahedra, edges with twelve equivalent ScZr6Sc6 cuboctahedra, faces with eight equivalent ZrZr6Sc6 cuboctahedra, and faces with twelve equivalent ScZr6Sc6 cuboctahedra. All Zr–Zr bond lengths are 3.27 Å.
DOI: 10.17188/1651917
title: Materials Data on LaSi3Os by Materials Project

description: LaOsSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. La3+ is bonded to twelve Si+1.33- atoms to form a mixture of edge, face, and corner-sharing LaSi12 cuboctahedra. There are a spread of La–Si bond distances ranging from 3.14–3.40 Å. Os1+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are one shorter (2.38 Å) and four longer (2.40 Å) Os–Si bond lengths. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a distorted single-bond geometry to four equivalent La3+, one Os1+, and four equivalent Si+1.33- atoms. All Si–Si bond lengths are 2.66 Å. In the second Si+1.33- site, Si+1.33- is bonded in a distorted bent 120 degrees geometry to four equivalent La3+, two equivalent Os1+, and two equivalent Si+1.33- atoms.
DOI: 10.17188/1651918
title: Materials Data on LiMnPO4 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: 10.17188/1651919
title: Materials Data on Te2MoWSe2 by Materials Project

description: WTeSeMoTeSe is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoTeSe sheet oriented in the (0, 0, 1) direction and one WTeSe sheet oriented in the (0, 0, 1) direction. In the MoTeSe sheet, Mo6+ is bonded in a 6-coordinate geometry to three equivalent Te2- and three equivalent Se2- atoms. All Mo–Te bond lengths are 2.73 Å. All Mo–Se bond lengths are 2.56 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the WTeSe sheet, W2+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form distorted edge-sharing WTe3Se3 pentagonal pyramids. All W–Te bond lengths are 2.73 Å. All W–Se bond lengths are 2.57 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms. Se2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.
DOI: 10.17188/1651920
title: Materials Data on HfCrCuS4 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: 10.17188/1651922
title: Materials Data on Nd4MgSi4(C2O11)2 by Materials Project

description: MgNd4Si4(C2O11)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.97–2.44 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.91 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.27–3.05 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are three inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.40 Å. In the second C+3.50+ site, C+3.50+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.20 Å. In the third C+3.50+ site, C+3.50+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.28 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+, one Si4+, and one C+3.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+3.50+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+, two Nd3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+, one Nd3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two Nd3+ and one C+3.50+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one C+3.50+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Nd3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one C+3.50+ atom.
DOI: 10.17188/1651923
title: Materials Data on YMg2 by Materials Project

description: Mg2Y is Magnesium-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent YY9Mg3 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one YY9Mg3 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.27–3.34 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Y atoms to form MgY3Mg9 cuboctahedra that share corners with six equivalent YY9Mg3 cuboctahedra, corners with twelve MgY3Mg9 cuboctahedra, edges with six equivalent YY9Mg3 cuboctahedra, edges with twelve MgMg12 cuboctahedra, faces with seven equivalent YY9Mg3 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.34 Å. All Mg–Y bond lengths are 3.43 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent YY9Mg3 cuboctahedra, corners with twelve MgY3Mg9 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one YY9Mg3 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are three shorter (3.27 Å) and six longer (3.34 Å) Mg–Mg bond lengths. Y is bonded to three equivalent Mg and nine equivalent Y atoms to form YY9Mg3 cuboctahedra that share corners with six equivalent YY9Mg3 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with six equivalent MgY3Mg9 cuboctahedra, edges with twelve equivalent YY9Mg3 cuboctahedra, faces with eight MgMg12 cuboctahedra, and faces with twelve equivalent YY9Mg3 cuboctahedra. There are six shorter (3.34 Å) and three longer (3.54 Å) Y–Y bond lengths.
DOI: 10.17188/1651924
title: Materials Data on Eu3FeO6 by Materials Project

description: Eu3FeO6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with five EuO7 pentagonal bipyramids, corners with three equivalent FeO4 tetrahedra, edges with five EuO7 pentagonal bipyramids, an edgeedge with one FeO4 tetrahedra, and a faceface with one EuO7 pentagonal bipyramid. There are a spread of Eu–O bond distances ranging from 2.28–2.69 Å. In the second Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with two equivalent EuO7 pentagonal bipyramids, a cornercorner with one FeO4 tetrahedra, edges with eight EuO7 pentagonal bipyramids, and an edgeedge with one FeO4 tetrahedra. There are a spread of Eu–O bond distances ranging from 2.36–2.51 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with seven EuO7 pentagonal bipyramids and edges with three EuO7 pentagonal bipyramids. There is two shorter (1.88 Å) and two longer (1.90 Å) Fe–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of corner and edge-sharing OEu4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Eu3+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Eu3+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded to three Eu3+ and one Fe3+ atom to form distorted corner-sharing OEu3Fe tetrahedra.
DOI: 10.17188/1651925
title: Materials Data on TiFeO3 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: 10.17188/1651927
title: Materials Data on Pm2TlSn by Materials Project

description: Pm2TlSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to four equivalent Tl and four equivalent Sn atoms. All Pm–Tl bond lengths are 3.36 Å. All Pm–Sn bond lengths are 3.36 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Pm atoms. Sn is bonded in a body-centered cubic geometry to eight equivalent Pm atoms.
DOI: 10.17188/1651928
title: Materials Data on Al2CoO4 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: 10.17188/1651929
title: Materials Data on CaCo6(OF5)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: 10.17188/1651930
title: Materials Data on K3W by Materials Project

description: K3W is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four equivalent K and four equivalent W atoms. All K–K bond lengths are 3.99 Å. All K–W bond lengths are 3.99 Å. In the second K site, K is bonded to eight equivalent K and four equivalent W atoms to form distorted KK8W4 cuboctahedra that share corners with four equivalent KK8W4 cuboctahedra, corners with eight equivalent WK12 cuboctahedra, edges with eight equivalent KK8W4 cuboctahedra, faces with four equivalent KK8W4 cuboctahedra, and faces with six equivalent WK12 cuboctahedra. All K–W bond lengths are 4.18 Å. W is bonded to twelve K atoms to form WK12 cuboctahedra that share corners with four equivalent WK12 cuboctahedra, corners with eight equivalent KK8W4 cuboctahedra, edges with eight equivalent WK12 cuboctahedra, faces with four equivalent WK12 cuboctahedra, and faces with six equivalent KK8W4 cuboctahedra.
DOI: 10.17188/1651931
title: Materials Data on Ti2B by Materials Project

description: Ti2B crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ti is bonded in a distorted bent 150 degrees geometry to two equivalent B atoms. Both Ti–B bond lengths are 2.36 Å. B is bonded to four equivalent Ti and two equivalent B atoms to form corner-sharing BTi4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–40°. Both B–B bond lengths are 1.98 Å.
DOI: 10.17188/1651932
title: Materials Data on Eu5Pt4 by Materials Project

description: Eu5Pt4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Eu sites. In the first Eu site, Eu is bonded in a 6-coordinate geometry to six Pt atoms. There are a spread of Eu–Pt bond distances ranging from 2.96–3.11 Å. In the second Eu site, Eu is bonded to seven Pt atoms to form distorted EuPt7 pentagonal bipyramids that share corners with four equivalent EuPt6 octahedra, corners with six equivalent EuPt7 pentagonal bipyramids, edges with two equivalent EuPt7 pentagonal bipyramids, faces with two equivalent EuPt6 octahedra, and faces with three equivalent EuPt7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Eu–Pt bond distances ranging from 3.13–3.44 Å. In the third Eu site, Eu is bonded to six Pt atoms to form distorted EuPt6 octahedra that share corners with four equivalent EuPt6 octahedra, corners with eight equivalent EuPt7 pentagonal bipyramids, and faces with four equivalent EuPt7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Eu–Pt bond distances ranging from 2.96–3.35 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to eight Eu and one Pt atom. The Pt–Pt bond length is 2.78 Å. In the second Pt site, Pt is bonded in a 8-coordinate geometry to eight Eu atoms. In the third Pt site, Pt is bonded in a 9-coordinate geometry to eight Eu and one Pt atom.
DOI: 10.17188/1651933
title: Materials Data on Fe(NiAs)2 by Materials Project

description: Fe(NiAs)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five As3- atoms to form distorted FeAs5 trigonal bipyramids that share corners with four equivalent FeAs5 square pyramids, corners with six NiAs4 tetrahedra, edges with two equivalent FeAs5 square pyramids, and edges with six NiAs4 tetrahedra. There are one shorter (2.42 Å) and four longer (2.53 Å) Fe–As bond lengths. In the second Fe2+ site, Fe2+ is bonded to five As3- atoms to form distorted FeAs5 square pyramids that share corners with five equivalent FeAs5 square pyramids, corners with six NiAs4 tetrahedra, corners with two equivalent FeAs5 trigonal bipyramids, edges with six NiAs4 tetrahedra, and an edgeedge with one FeAs5 trigonal bipyramid. There are a spread of Fe–As bond distances ranging from 2.48–2.55 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent FeAs5 square pyramids, corners with ten NiAs4 tetrahedra, a cornercorner with one FeAs5 trigonal bipyramid, edges with two equivalent FeAs5 square pyramids, edges with two equivalent NiAs4 tetrahedra, and an edgeedge with one FeAs5 trigonal bipyramid. There are a spread of Ni–As bond distances ranging from 2.28–2.33 Å. In the second Ni2+ site, Ni2+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent FeAs5 square pyramids, corners with ten NiAs4 tetrahedra, a cornercorner with one FeAs5 trigonal bipyramid, edges with two equivalent FeAs5 square pyramids, edges with two NiAs4 tetrahedra, and an edgeedge with one FeAs5 trigonal bipyramid. There are a spread of Ni–As bond distances ranging from 2.29–2.33 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to two equivalent Fe2+ and six Ni2+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to one Fe2+ and six Ni2+ atoms. In the third As3- site, As3- is bonded in a distorted hexagonal planar geometry to three Fe2+ and three Ni2+ atoms.
DOI: 10.17188/1651934
title: Materials Data on Fe3NiP4 by Materials Project

description: Fe3NiP4 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six P+2.75- atoms to form distorted FeP6 octahedra that share corners with four equivalent NiP6 octahedra, corners with eight equivalent FeP6 octahedra, edges with six FeP6 octahedra, and faces with two equivalent NiP6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Fe–P bond distances ranging from 2.23–2.35 Å. In the second Fe3+ site, Fe3+ is bonded to six P+2.75- atoms to form distorted FeP6 octahedra that share corners with twelve FeP6 octahedra, edges with two equivalent FeP6 octahedra, edges with four equivalent NiP6 octahedra, and faces with two equivalent FeP6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Fe–P bond distances ranging from 2.25–2.37 Å. In the third Fe3+ site, Fe3+ is bonded to six P+2.75- atoms to form distorted FeP6 octahedra that share corners with four equivalent FeP6 octahedra, corners with eight equivalent NiP6 octahedra, edges with six FeP6 octahedra, and faces with two equivalent FeP6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Fe–P bond distances ranging from 2.17–2.30 Å. Ni2+ is bonded to six P+2.75- atoms to form distorted NiP6 octahedra that share corners with twelve FeP6 octahedra, edges with two equivalent NiP6 octahedra, edges with four equivalent FeP6 octahedra, and faces with two equivalent FeP6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Ni–P bond distances ranging from 2.24–2.40 Å. There are four inequivalent P+2.75- sites. In the first P+2.75- site, P+2.75- is bonded in a 6-coordinate geometry to five Fe3+ and one Ni2+ atom. In the second P+2.75- site, P+2.75- is bonded in a 6-coordinate geometry to five Fe3+ and one Ni2+ atom. In the third P+2.75- site, P+2.75- is bonded in a 6-coordinate geometry to four Fe3+ and two equivalent Ni2+ atoms. In the fourth P+2.75- site, P+2.75- is bonded in a 6-coordinate geometry to four Fe3+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1651935
title: Materials Data on HoOs3 by Materials Project

description: HoOs3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho3+ is bonded to twelve equivalent Os1- atoms to form a mixture of corner and face-sharing HoOs12 cuboctahedra. All Ho–Os bond lengths are 2.91 Å. Os1- is bonded in a distorted see-saw-like geometry to four equivalent Ho3+ atoms.
DOI: 10.17188/1651936
title: Materials Data on LiMnPO4 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