cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1268214
title: Materials Data on Al(HO)3 by Materials Project

description: Al(OH)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Al(OH)3 sheet oriented in the (0, 0, 1) direction. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.94 Å. There are three 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 0.97 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom.
DOI: 10.17188/1268215
title: Materials Data on Ba3Si6N4O9 by Materials Project

description: Ba3Si6O9N4 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.74 Å) and three longer (2.76 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Ba–N bond length is 3.21 Å. There are three shorter (2.74 Å) and three longer (2.87 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.73 Å) and three longer (2.85 Å) Ba–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two equivalent N3- and two O2- atoms to form corner-sharing SiN2O2 tetrahedra. There is one shorter (1.75 Å) and one longer (1.77 Å) Si–N bond length. There is one shorter (1.61 Å) and one longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form corner-sharing SiN2O2 tetrahedra. There is one shorter (1.75 Å) and one longer (1.76 Å) Si–N bond length. There is one shorter (1.62 Å) and one longer (1.67 Å) Si–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ba2+ and three equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom.
DOI: 10.17188/1268216
title: Materials Data on Ba3Nb2(P2O9)2 by Materials Project

description: Ba3Nb2P4O18 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.31 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.78–2.29 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–45°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Nb5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Nb5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Nb5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Nb5+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom.
DOI: 10.17188/1268217
title: Materials Data on KUNbO6 by Materials Project

description: KUNbO6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.24 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of U–O bond distances ranging from 1.84–2.48 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of U–O bond distances ranging from 1.84–2.48 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with two UO7 pentagonal bipyramids, an edgeedge with one NbO6 octahedra, and edges with two UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–36°. There are a spread of Nb–O bond distances ranging from 1.98–2.06 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one U6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two U6+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two U6+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U6+ atom.
DOI: 10.17188/1268238
title: Materials Data on KUI3O11 by Materials Project

description: KUO11I3 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two KUO11I3 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.29 Å. U6+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.44 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one I5+ atom. The O–I bond length is 1.90 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one I5+ atom. The O–I bond length is 1.85 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.80 Å. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two equivalent I5+ atoms. There are one shorter (1.88 Å) and one longer (2.58 Å) O–I bond lengths. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 5-coordinate geometry to four O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1268239
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the seventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å.
DOI: 10.17188/1268240
title: Materials Data on RbCoF3 (SG:194) 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: 10.17188/1268241
title: Materials Data on MgTlP(H6O5)2 by Materials Project

description: MgTlP(H6O5)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.16 Å. Tl1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.94–3.14 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are seven 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 linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the seventh 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. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+, one Tl1+, and two H1+ atoms. In the second O2- site, O2- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing OPH3 trigonal pyramids. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Tl1+, one P5+, and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded to one P5+ and three H1+ atoms to form corner-sharing OPH3 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Tl1+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms.
DOI: 10.17188/1268242
title: Materials Data on SbXe2OF15 by Materials Project

description: XeF5XeOF4SbF6 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two SbF6 clusters, two XeF5 clusters, and two XeOF4 clusters. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. There are five inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In each XeF5 cluster, Xe is bonded in a 5-coordinate geometry to five F atoms. There are a spread of Xe–F bond distances ranging from 1.95–1.98 Å. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In each XeOF4 cluster, Xe is bonded in a square pyramidal geometry to one O and four F atoms. The Xe–O bond length is 1.83 Å. All Xe–F bond lengths are 2.03 Å. O is bonded in a single-bond geometry to one Xe atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom.
DOI: 10.17188/1268243
title: Materials Data on CsAlF4 by Materials Project

description: CsAlF4 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.17–3.27 Å. Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 5–28°. There are a spread of Al–F bond distances ranging from 1.78–1.89 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Al3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Al3+ atoms.
DOI: 10.17188/1268244
title: Materials Data on MgSnAu by Materials Project

description: MgAuSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to four equivalent Au and six equivalent Sn atoms to form a mixture of distorted face and corner-sharing MgSn6Au4 tetrahedra. All Mg–Au bond lengths are 2.82 Å. All Mg–Sn bond lengths are 3.26 Å. Au is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Sn atoms. All Au–Sn bond lengths are 2.82 Å. Sn is bonded in a 4-coordinate geometry to six equivalent Mg and four equivalent Au atoms.
DOI: 10.17188/1268245
title: Materials Data on TbSeClO3 by Materials Project

description: TbSeO3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb3+ is bonded to five O2- and two equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing TbCl2O5 pentagonal bipyramids. There are a spread of Tb–O bond distances ranging from 2.23–2.40 Å. There are one shorter (2.76 Å) and one longer (2.78 Å) Tb–Cl bond lengths. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one Se4+ atom. Cl1- is bonded in a bent 150 degrees geometry to two equivalent Tb3+ atoms.
DOI: 10.17188/1268247
title: Materials Data on Zn2BiPO6 by Materials Project

description: BiZn2PO6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.06–2.11 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.00–2.12 Å. Bi3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–3.07 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six ZnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Zn2+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OZn2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Zn2+, two equivalent Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Bi3+, and one P5+ atom.
DOI: 10.17188/1268248
title: Materials Data on Ba3MgIr2O9 by Materials Project

description: Ba3Ir2MgO9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent MgO6 octahedra, and faces with four equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ba–O bond distances ranging from 2.92–3.00 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent MgO6 octahedra, and faces with six equivalent IrO6 octahedra. There are six shorter (2.92 Å) and six longer (2.98 Å) Ba–O bond lengths. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Mg–O bond lengths are 2.10 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent MgO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (1.96 Å) and three longer (2.05 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mg2+, and one Ir5+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ir5+ atoms to form a mixture of distorted face and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 6–60°.
DOI: 10.17188/1268249
title: Materials Data on BaMnFeF7 (SG:14) 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: 10.17188/1268250
title: Materials Data on Hg3PO4 by Materials Project

description: Hg3PO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Hg3PO4 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.37–2.47 Å. In the second Hg1+ site, Hg1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.25–2.79 Å. In the third Hg1+ site, Hg1+ is bonded in a 1-coordinate geometry to one O2- atom. The Hg–O bond length is 2.17 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Hg1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Hg1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Hg1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg1+ and one P5+ atom.