cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1288415
title: Materials Data on Mn2Cu5P4(HO9)2 by Materials Project

description: Mn2Cu5P4(HO9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.72 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (2.02 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with four PO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.23 Å. In the third Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.67 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 CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+, one Cu2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cu2+ and one P5+ atom.
DOI: 10.17188/1288416
title: Materials Data on FeP3(HO5)2 by Materials Project

description: FeH2P3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.12 Å. There are three 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 FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 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. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.
DOI: 10.17188/1288417
title: Materials Data on Sr2Fe2H2OF10 by Materials Project

description: Sr2Fe2H2OF10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.54–2.83 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.50–2.58 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Fe–F bond distances ranging from 1.94–2.04 Å. In the second Fe3+ site, Fe3+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Fe–O bond length is 2.01 Å. There are a spread of Fe–F bond distances ranging from 1.92–2.04 Å. H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.64 Å. O2- is bonded in a distorted water-like geometry to one Fe3+ and two equivalent H1+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Sr2+, one Fe3+, and one H1+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to three Sr2+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and one Fe3+ atom.
DOI: 10.17188/1288419
title: Materials Data on CrH12(ClO2)3 by Materials Project

description: CrH12(O2Cl)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cr3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Cr–O bond lengths are 2.00 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.05 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.04 Å. O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. Cl1- is bonded in a 4-coordinate geometry to four H1+ atoms.
DOI: 10.17188/1288420
title: Materials Data on CrH6SO7 by Materials Project

description: CrH6SO7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.08–2.51 Å. There are six 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 1.00 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.76 Å) H–O bond length. 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 (1.68 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr2+, one H1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cr2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cr2+ and two H1+ atoms.
DOI: 10.17188/1288421
title: Materials Data on CdNi2H24(ClO2)6 (SG:143) 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: 10.17188/1288424
title: Materials Data on H12WN3O3F5 by Materials Project

description: WH3O3F4NH3NH4NH2F crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight ammonia molecules, eight ammonium molecules, eight monofluoroamine molecules, and eight WH3O3F4 clusters. In each WH3O3F4 cluster, W6+ is bonded in a distorted trigonal bipyramidal geometry to three O2- and two F1- atoms. There are a spread of W–O bond distances ranging from 1.76–1.94 Å. There is one shorter (1.96 Å) and one longer (1.99 Å) W–F bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.59 Å. The H–F bond length is 0.97 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 distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.48 Å. The H–F bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one H1+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one H1+ atom.
DOI: 10.17188/1288427
title: Materials Data on DyFeH8C6(N3O2)2 by Materials Project

description: FeDyC6H4(N3O)2(H2O)2 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four iron molecules, eight water molecules, and four DyC6H4(N3O)2 clusters. In each DyC6H4(N3O)2 cluster, Dy3+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are four shorter (2.46 Å) and two longer (2.47 Å) Dy–N bond lengths. Both Dy–O bond lengths are 2.36 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to one Dy3+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one Dy3+ and one C2+ atom. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted water-like geometry to one Dy3+ and two equivalent H1+ atoms.
DOI: 10.17188/1288429
title: Materials Data on V2H15(NO4)3 by Materials Project

description: V2H6O11(NH3)2NHH2O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, eight ammonia molecules, four water molecules, and four V2H6O11 clusters. In each V2H6O11 cluster, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.02 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.22 Å. There are six 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 1.01 Å. In the second 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 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 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth 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 eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. The O–O bond length is 1.37 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two V5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two V5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom. The O–O bond length is 1.42 Å. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one V5+ and one O2- atom.
DOI: 10.17188/1288430
title: Materials Data on SnF2 by Materials Project

description: SnF2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sn2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.13–2.37 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sn2+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sn2+ atoms.
DOI: 10.17188/1288431
title: Materials Data on SnF2 by Materials Project

description: SnF2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Sn2+ is bonded in a rectangular see-saw-like geometry to four equivalent F1- atoms. There are two shorter (2.13 Å) and two longer (2.36 Å) Sn–F bond lengths. F1- is bonded in a bent 150 degrees geometry to two equivalent Sn2+ atoms.
DOI: 10.17188/1288432
title: Materials Data on Te2Mo by Materials Project

description: MoTe2 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two MoTe2 sheets oriented in the (0, 0, 1) direction. Mo4+ is bonded to six Te2- atoms to form distorted edge-sharing MoTe6 octahedra. There are a spread of Mo–Te bond distances ranging from 2.71–2.84 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.
DOI: 10.17188/1288433
title: Materials Data on Sr5Si3 by Materials Project

description: Sr5Si3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to five Si atoms to form a mixture of distorted edge, face, and corner-sharing SrSi5 trigonal bipyramids. There are a spread of Sr–Si bond distances ranging from 3.28–3.43 Å. In the second Sr site, Sr is bonded in a square co-planar geometry to four equivalent Si atoms. All Sr–Si bond lengths are 3.29 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Sr and one Si atom. The Si–Si bond length is 2.46 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to eight equivalent Sr atoms.
DOI: 10.17188/1288434
title: Materials Data on NaFePO4 by Materials Project

description: NaFePO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent FeO6 pentagonal pyramids, corners with two equivalent PO4 tetrahedra, edges with two equivalent NaO6 octahedra, edges with two equivalent FeO6 pentagonal pyramids, and edges with two equivalent PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.41 Å. Fe2+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share corners with four equivalent NaO6 octahedra, corners with four equivalent FeO6 pentagonal pyramids, corners with four equivalent PO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–73°. There are a spread of Fe–O bond distances ranging from 2.11–2.36 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent FeO6 pentagonal pyramids, edges with two equivalent NaO6 octahedra, and an edgeedge with one FeO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Fe2+, and one P5+ atom.
DOI: 10.17188/1288435
title: Materials Data on KFePO4 by Materials Project

description: KFePO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.74 Å. Fe2+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share corners with four equivalent FeO6 pentagonal pyramids, corners with four equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.59 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 pentagonal pyramids and an edgeedge with one FeO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Fe2+, and one P5+ atom.
DOI: 10.17188/1288436
title: Materials Data on Hg2SO4 by Materials Project

description: Hg2SO4 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one Hg2SO4 sheet oriented in the (1, 0, 0) direction. Hg2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.21–2.83 Å. S4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.47 Å) and two longer (1.53 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one S4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one S4+ atom.
DOI: 10.17188/1288437
title: Materials Data on Hg2SeO4 by Materials Project

description: Hg2SeO4 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one Hg2SeO4 sheet oriented in the (1, 0, 0) direction. Hg2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.22–2.77 Å. Se4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.66 Å) and two longer (1.72 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one Se4+ atom.
DOI: 10.17188/1288438
title: Materials Data on Cu3P by Materials Project

description: Cu3P crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to two equivalent P3- atoms. There are one shorter (2.35 Å) and one longer (2.36 Å) Cu–P bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.37 Å. In the third Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.37 Å. In the fourth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. There are one shorter (2.38 Å) and two longer (2.46 Å) Cu–P bond lengths. P3- is bonded in a 10-coordinate geometry to eight Cu1+ atoms.