cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1192817
title: Materials Data on Ag8SnSe6 by Materials Project

description: Ag8SnSe6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.68–2.76 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two Se2- atoms. There are one shorter (2.59 Å) and one longer (2.61 Å) Ag–Se bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.57–3.66 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.71–2.79 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.69–2.94 Å. Sn4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.55–2.57 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to eight Ag1+ atoms. In the third Se2- site, Se2- is bonded in a distorted trigonal pyramidal geometry to three Ag1+ and one Sn4+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ag1+ and one Sn4+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ag1+ and one Sn4+ atom.
DOI: 10.17188/1192818
title: Materials Data on Ca5(GaSb3)2 by Materials Project

description: Ca5Ga2Sb6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven Sb+2.67- atoms to form distorted CaSb7 pentagonal bipyramids that share corners with nine CaSb6 octahedra, corners with four equivalent GaSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, edges with two equivalent CaSb7 pentagonal bipyramids, edges with two equivalent GaSb4 tetrahedra, faces with two CaSb6 octahedra, and faces with three equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–47°. There are a spread of Ca–Sb bond distances ranging from 3.26–3.50 Å. In the second Ca2+ site, Ca2+ is bonded to six Sb+2.67- atoms to form CaSb6 octahedra that share corners with six equivalent CaSb6 octahedra, corners with four equivalent CaSb7 pentagonal bipyramids, corners with eight equivalent GaSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, faces with two equivalent CaSb6 octahedra, and faces with two equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–52°. There are two shorter (3.19 Å) and four longer (3.20 Å) Ca–Sb bond lengths. In the third Ca2+ site, Ca2+ is bonded to six Sb+2.67- atoms to form CaSb6 octahedra that share corners with five CaSb6 octahedra, corners with seven equivalent CaSb7 pentagonal bipyramids, edges with two equivalent CaSb6 octahedra, edges with two equivalent CaSb7 pentagonal bipyramids, edges with four equivalent GaSb4 tetrahedra, a faceface with one CaSb6 octahedra, and a faceface with one CaSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 32–52°. There are a spread of Ca–Sb bond distances ranging from 3.18–3.25 Å. Ga3+ is bonded to four Sb+2.67- atoms to form GaSb4 tetrahedra that share corners with four equivalent CaSb6 octahedra, corners with four equivalent CaSb7 pentagonal bipyramids, corners with two equivalent GaSb4 tetrahedra, edges with four equivalent CaSb6 octahedra, and edges with two equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Ga–Sb bond distances ranging from 2.72–2.85 Å. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 8-coordinate geometry to six Ca2+, one Ga3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.89 Å. In the second Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Ga3+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded to six Ca2+ and one Ga3+ atom to form a mixture of distorted face, edge, and corner-sharing SbCa6Ga pentagonal bipyramids.
DOI: 10.17188/1192819
title: Materials Data on TiTl2O3 by Materials Project

description: Tl2TiO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.81–2.03 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.50 Å) and two longer (2.59 Å) Tl–O bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.55 Å) and one longer (2.60 Å) Tl–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and three Tl1+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+ and three Tl1+ atoms.
DOI: 10.17188/1192820
title: Materials Data on Tb11O20 by Materials Project

description: Tb11O20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Tb+3.64+ sites. In the first Tb+3.64+ site, Tb+3.64+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TbO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.24–2.30 Å. In the second Tb+3.64+ site, Tb+3.64+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share a cornercorner with one TbO7 hexagonal pyramid, a cornercorner with one TbO6 octahedra, an edgeedge with one TbO6 octahedra, and edges with two equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Tb–O bond distances ranging from 2.30–2.46 Å. In the third Tb+3.64+ site, Tb+3.64+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.46 Å. In the fourth Tb+3.64+ site, Tb+3.64+ is bonded to seven O2- atoms to form distorted TbO7 hexagonal pyramids that share a cornercorner with one TbO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, and an edgeedge with one TbO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Tb–O bond distances ranging from 2.27–2.40 Å. In the fifth Tb+3.64+ site, Tb+3.64+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.59 Å. In the sixth Tb+3.64+ site, Tb+3.64+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.52 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the third O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the fifth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the sixth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the seventh O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the ninth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the tenth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra.
DOI: 10.17188/1192821
title: Materials Data on U2Mn12P7 by Materials Project

description: U2Mn12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to six equivalent P atoms. All U–P bond lengths are 2.87 Å. In the second U site, U is bonded in a 12-coordinate geometry to six equivalent P atoms. All U–P bond lengths are 2.87 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to four P atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.22–2.27 Å. In the second Mn site, Mn is bonded to four P atoms to form a mixture of corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.29–2.33 Å. In the third Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.39–2.57 Å. In the fourth Mn site, Mn is bonded to four P atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.30–2.35 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 3-coordinate geometry to nine Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent U and seven Mn atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent U and seven Mn atoms.
DOI: 10.17188/1192822
title: Materials Data on K3PS4 by Materials Project

description: K3PS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.80 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.18–3.50 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.06 Å) and one longer (2.07 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five K1+ and one P5+ atom to form edge-sharing SK5P octahedra. In the second S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P5+ atom.
DOI: 10.17188/1192823
title: Materials Data on TaCo2 by Materials Project

description: Co2Ta is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta and twelve equivalent Co atoms. All Ta–Ta bond lengths are 2.91 Å. All Ta–Co bond lengths are 2.79 Å. Co is bonded to six equivalent Ta and six equivalent Co atoms to form a mixture of edge, face, and corner-sharing CoTa6Co6 cuboctahedra. All Co–Co bond lengths are 2.38 Å.
DOI: 10.17188/1192824
title: Materials Data on BaTi2(P2O7)2 by Materials Project

description: BaTi2(P2O7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.14 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.10 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are two shorter (1.99 Å) and four longer (2.12 Å) Ti–O bond lengths. 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 three TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–51°. There is three shorter (1.53 Å) and one longer (1.63 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ti3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, one Ti3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ti3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ti3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ti3+, and one P5+ atom.
DOI: 10.17188/1192825
title: Materials Data on Ca(RhO2)2 by Materials Project

description: CaRh2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.63 Å. There are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Rh–O bond distances ranging from 2.06–2.12 Å. In the second Rh3+ site, Rh3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Rh–O bond distances ranging from 2.07–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three equivalent Rh3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three Rh3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Rh3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Rh3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Rh3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Rh3+ atoms.
DOI: 10.17188/1192826
title: Materials Data on Tb by Materials Project

description: Tb is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded to twelve equivalent Tb atoms to form a mixture of face, edge, and corner-sharing TbTb12 cuboctahedra. There are six shorter (3.53 Å) and six longer (3.64 Å) Tb–Tb bond lengths.
DOI: 10.17188/1192827
title: Materials Data on Nd2C3 by Materials Project

description: Nd2C3 is Plutonium carbide structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine equivalent C2- atoms. There are a spread of Nd–C bond distances ranging from 2.64–2.94 Å. C2- is bonded to six equivalent Nd3+ and one C2- atom to form a mixture of distorted edge, corner, and face-sharing CNd6C trigonal bipyramids. The C–C bond length is 1.33 Å.
DOI: 10.17188/1192829
title: Materials Data on CsCuS4 by Materials Project

description: CsCuS4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to eleven S+0.50- atoms. There are a spread of Cs–S bond distances ranging from 3.55–4.11 Å. Cu1+ is bonded to four S+0.50- atoms to form distorted corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.35 Å. There are four inequivalent S+0.50- sites. In the first S+0.50- site, S+0.50- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two S+0.50- atoms. There are one shorter (2.05 Å) and one longer (2.14 Å) S–S bond lengths. In the second S+0.50- site, S+0.50- is bonded in a distorted water-like geometry to three equivalent Cs1+ and two equivalent Cu1+ atoms. In the third S+0.50- site, S+0.50- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Cu1+, and one S+0.50- atom. In the fourth S+0.50- site, S+0.50- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one Cu1+, and one S+0.50- atom.
DOI: 10.17188/1192831
title: Materials Data on Rb2Cu2SnS4 by Materials Project

description: Rb2Cu2SnS4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. There are a spread of Rb–S bond distances ranging from 3.43–3.66 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra, an edgeedge with one SnS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.52 Å) Cu–S bond lengths. Sn4+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with two equivalent CuS4 tetrahedra. All Sn–S bond lengths are 2.44 Å. S2- is bonded in a 7-coordinate geometry to four equivalent Rb1+, two equivalent Cu1+, and one Sn4+ atom.
DOI: 10.17188/1192832
title: Materials Data on Ba2HgS3 by Materials Project

description: Ba2HgS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with three equivalent BaS7 pentagonal bipyramids, corners with four equivalent HgS4 tetrahedra, edges with eleven BaS7 pentagonal bipyramids, and edges with three equivalent HgS4 tetrahedra. There are a spread of Ba–S bond distances ranging from 3.14–3.46 Å. In the second Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with seven BaS7 pentagonal bipyramids, edges with seven BaS7 pentagonal bipyramids, edges with four equivalent HgS4 tetrahedra, and faces with two equivalent BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.25–3.38 Å. Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with four equivalent BaS7 pentagonal bipyramids, corners with two equivalent HgS4 tetrahedra, and edges with seven BaS7 pentagonal bipyramids. There are a spread of Hg–S bond distances ranging from 2.58–2.63 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Ba2+ and one Hg2+ atom to form a mixture of distorted edge, face, and corner-sharing SBa5Hg octahedra. The corner-sharing octahedra tilt angles range from 21–57°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Hg2+ atoms. In the third S2- site, S2- is bonded to five Ba2+ and one Hg2+ atom to form a mixture of distorted edge, face, and corner-sharing SBa5Hg octahedra. The corner-sharing octahedra tilt angles range from 52–57°.
DOI: 10.17188/1192833
title: Materials Data on Ta2Pd3Se8 by Materials Project

description: Ta2Pd3Se8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ta5+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with two equivalent PdSe5 square pyramids, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent PdSe5 square pyramids. There are a spread of Ta–Se bond distances ranging from 2.57–2.65 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to five Se2- atoms to form PdSe5 square pyramids that share corners with two equivalent TaSe6 pentagonal pyramids, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent PdSe5 square pyramids. There are four shorter (2.50 Å) and one longer (2.70 Å) Pd–Se bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. All Pd–Se bond lengths are 2.47 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pd2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pd2+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ta5+ and two Pd2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom.
DOI: 10.17188/1192834
title: Materials Data on Th7Fe3 by Materials Project

description: Th7Fe3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 3-coordinate geometry to three equivalent Fe atoms. All Th–Fe bond lengths are 2.90 Å. In the second Th site, Th is bonded in a distorted water-like geometry to two equivalent Fe atoms. Both Th–Fe bond lengths are 2.75 Å. In the third Th site, Th is bonded in a 3-coordinate geometry to three equivalent Fe atoms. There are two shorter (2.75 Å) and one longer (3.02 Å) Th–Fe bond lengths. Fe is bonded in a 6-coordinate geometry to six Th atoms.
DOI: 10.17188/1192835
title: Materials Data on K3Sm(PO4)2 by Materials Project

description: K3Sm(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.07 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.33 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.21 Å. Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.32–2.56 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 SmO7 pentagonal bipyramids and an edgeedge with one SmO7 pentagonal bipyramid. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SmO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Sm3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Sm3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sm3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Sm3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Sm3+, and one P5+ atom.