cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1282895
title: Materials Data on ErH9C5(NO4)2 by Materials Project

description: ErC5H9(NO4)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.29–2.43 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.32 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.26 Å. N3- is bonded in a trigonal planar geometry to one C2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Er3+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Er3+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Er3+ and one C2+ atom.
DOI: 10.17188/1282896
title: Materials Data on Li2MgBr4 by Materials Project

description: Li2MgBr4 crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, corners with four equivalent MgBr6 octahedra, edges with two equivalent MgBr6 octahedra, and edges with six LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are two shorter (2.15 Å) and four longer (2.17 Å) Li–Br bond lengths. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, edges with four equivalent MgBr6 octahedra, and edges with six LiBr6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.11 Å) and four longer (2.26 Å) Li–Br bond lengths. Mg2+ is bonded to six Br1- atoms to form MgBr6 octahedra that share corners with four equivalent LiBr6 octahedra, edges with two equivalent MgBr6 octahedra, and edges with six LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are four shorter (2.29 Å) and two longer (2.31 Å) Mg–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the second Br1- site, Br1- is bonded to four Li1+ and one Mg2+ atom to form a mixture of edge and corner-sharing BrLi4Mg square pyramids.
DOI: 10.17188/1282897
title: Materials Data on Tl2SeO4 by Materials Project

description: Tl2SeO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.82–2.88 Å. In the second Tl1+ site, Tl1+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with six equivalent SeO4 tetrahedra and edges with two equivalent TlO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.83–2.97 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 39–50°. There is two shorter (1.67 Å) and two longer (1.70 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Tl1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one Se6+ atom.
DOI: 10.17188/1282898
title: Materials Data on Ga3Te3As by Materials Project

description: Ga3AsTe3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.59–2.68 Å. In the second Ga3+ site, Ga3+ is bonded to one As3- and three Te2- atoms to form corner-sharing GaTe3As tetrahedra. The Ga–As bond length is 2.52 Å. There are one shorter (2.60 Å) and two longer (2.70 Å) Ga–Te bond lengths. In the third Ga3+ site, Ga3+ is bonded to three equivalent As3- and one Te2- atom to form corner-sharing GaTeAs3 tetrahedra. There are one shorter (2.51 Å) and two longer (2.54 Å) Ga–As bond lengths. The Ga–Te bond length is 2.69 Å. As3- is bonded to four Ga3+ atoms to form corner-sharing AsGa4 tetrahedra. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the second Te2- site, Te2- is bonded in a water-like geometry to two Ga3+ atoms. In the third Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms.
DOI: 10.17188/1282901
title: Materials Data on KPO3 by Materials Project

description: KPO3 crystallizes in the triclinic P-1 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 2.66–3.06 Å. P5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.63 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one P5+, and one O2- atom. The O–O bond length is 1.47 Å. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent K1+ and one O2- atom.
DOI: 10.17188/1282902
title: Materials Data on AgBiS2 by Materials Project

description: AgBiS2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight BiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Ag–S bond distances ranging from 2.77–2.96 Å. In the second Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight BiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ag–S bond distances ranging from 2.77–2.96 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent BiS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight AgS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Bi–S bond distances ranging from 2.73–2.89 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent BiS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight AgS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Bi–S bond distances ranging from 2.75–2.86 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ag1+ and three Bi3+ atoms to form a mixture of edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the second S2- site, S2- is bonded to three Ag1+ and three Bi3+ atoms to form a mixture of edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the third S2- site, S2- is bonded to three Ag1+ and three Bi3+ atoms to form a mixture of edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the fourth S2- site, S2- is bonded to three Ag1+ and three Bi3+ atoms to form a mixture of edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 2–3°.
DOI: 10.17188/1282903
title: Materials Data on K2Bi3F11 by Materials Project

description: K2Bi3F11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five F1- atoms to form distorted KF5 trigonal bipyramids that share corners with three equivalent KF7 hexagonal pyramids and corners with six equivalent KF5 trigonal bipyramids. There are a spread of K–F bond distances ranging from 2.47–2.77 Å. In the second K1+ site, K1+ is bonded to seven F1- atoms to form distorted KF7 hexagonal pyramids that share corners with three equivalent KF5 trigonal bipyramids and edges with six equivalent KF7 hexagonal pyramids. There are a spread of K–F bond distances ranging from 2.77–2.91 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Bi–F bond distances ranging from 2.21–2.68 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Bi–F bond distances ranging from 2.14–2.79 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Bi–F bond distances ranging from 2.18–2.61 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Bi3+ atoms. In the second F1- site, F1- is bonded to three equivalent K1+ and one Bi3+ atom to form distorted FK3Bi tetrahedra that share corners with six equivalent FK3Bi tetrahedra and corners with three equivalent FK4 trigonal pyramids. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Bi3+ atoms. In the fourth F1- site, F1- is bonded to four K1+ atoms to form FK4 trigonal pyramids that share corners with three equivalent FK3Bi tetrahedra and corners with six equivalent FK4 trigonal pyramids. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Bi3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one K1+ and two equivalent Bi3+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Bi3+ atoms. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms. In the tenth F1- site, F1- is bonded in a bent 120 degrees geometry to two Bi3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Bi3+ atoms.
DOI: 10.17188/1282905
title: Materials Data on Ag7(SI)2 by Materials Project

description: Ag7(SI)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Ag sites. In the first Ag site, Ag is bonded to three equivalent Ag and three equivalent I atoms to form distorted AgAg3I3 octahedra that share corners with three equivalent IAg4 trigonal pyramids and edges with six equivalent AgAg3I3 octahedra. There are a spread of Ag–Ag bond distances ranging from 2.88–3.06 Å. There are a spread of Ag–I bond distances ranging from 2.95–3.17 Å. In the second Ag site, Ag is bonded in a distorted linear geometry to one S and one I atom. The Ag–S bond length is 2.41 Å. The Ag–I bond length is 2.68 Å. In the third Ag site, Ag is bonded in a 4-coordinate geometry to one S and three equivalent I atoms. The Ag–S bond length is 2.53 Å. There are a spread of Ag–I bond distances ranging from 2.82–3.10 Å. In the fourth Ag site, Ag is bonded in a distorted single-bond geometry to three equivalent Ag and one I atom. The Ag–I bond length is 2.81 Å. In the fifth Ag site, Ag is bonded in a linear geometry to two S atoms. There are one shorter (2.42 Å) and one longer (2.47 Å) Ag–S bond lengths. In the sixth Ag site, Ag is bonded in a bent 150 degrees geometry to two equivalent S atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Ag–S bond lengths. In the seventh Ag site, Ag is bonded in a 3-coordinate geometry to three equivalent S atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.67 Å. There are two inequivalent S sites. In the first S site, S is bonded in a distorted see-saw-like geometry to four Ag atoms. In the second S site, S is bonded in a distorted pentagonal planar geometry to five Ag atoms. There are two inequivalent I sites. In the first I site, I is bonded to four Ag atoms to form distorted IAg4 trigonal pyramids that share corners with three equivalent AgAg3I3 octahedra and corners with six equivalent IAg4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 58–63°. In the second I site, I is bonded in a rectangular see-saw-like geometry to four Ag atoms.
DOI: 10.17188/1282906
title: Materials Data on Tl9BiSe6 by Materials Project

description: Tl9BiSe6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.04–3.67 Å. In the second Tl1+ site, Tl1+ is bonded to six Se2- atoms to form TlSe6 octahedra that share corners with six equivalent BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are four shorter (3.39 Å) and two longer (3.62 Å) Tl–Se bond lengths. Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with six equivalent TlSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are two shorter (3.02 Å) and four longer (3.03 Å) Bi–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Bi3+ atom. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Bi3+ atom.
DOI: 10.17188/1282909
title: Materials Data on Ba2PrF7 by Materials Project

description: Ba2PrF7 crystallizes in the triclinic P1 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 F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.19 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.83 Å. Pr3+ is bonded to seven F1- atoms to form distorted corner-sharing PrF7 pentagonal bipyramids. There are a spread of Pr–F bond distances ranging from 2.35–2.40 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Pr3+ atom. In the second F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the third F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Pr3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Pr3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Pr3+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Pr3+ atom.
DOI: 10.17188/1282911
title: Materials Data on Si by Materials Project

description: Si crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Si sites. In the first Si site, Si is bonded in a distorted pentagonal planar geometry to five Si atoms. There are a spread of Si–Si bond distances ranging from 2.34–2.67 Å. In the second Si site, Si is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.58 Å. In the third Si site, Si is bonded in a tetrahedral geometry to four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.39 Å. In the fourth Si site, Si is bonded in a 4-coordinate geometry to four Si atoms. There are one shorter (2.39 Å) and one longer (2.41 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 4-coordinate geometry to four Si atoms. The Si–Si bond length is 2.44 Å. In the sixth Si site, Si is bonded in a 5-coordinate geometry to five Si atoms. There are one shorter (2.37 Å) and one longer (2.78 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 3-coordinate geometry to five Si atoms. The Si–Si bond length is 2.76 Å. In the eighth Si site, Si is bonded in a 4-coordinate geometry to five Si atoms.
DOI: 10.17188/1282914
title: Materials Data on BaCO3 by Materials Project

description: BaCO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to eight equivalent O2- atoms to form edge-sharing BaO8 hexagonal bipyramids. There are four shorter (2.72 Å) and four longer (2.97 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.06 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one C4+ atom.
DOI: 10.17188/1282915
title: Materials Data on NaY3F10 by Materials Project

description: NaY3F10 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Na1+ is bonded to twelve F1- atoms to form NaF12 cuboctahedra that share corners with four equivalent NaF12 cuboctahedra and corners with sixteen equivalent FNaY3F tetrahedra. There are a spread of Na–F bond distances ranging from 2.62–2.83 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Y–F bond lengths are 2.30 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to eleven F1- atoms. There are a spread of Y–F bond distances ranging from 2.35–2.84 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Y3+ atoms. In the second F1- site, F1- is bonded to one Na1+, three Y3+, and one F1- atom to form distorted FNaY3F tetrahedra that share corners with two equivalent NaF12 cuboctahedra, corners with fourteen equivalent FNaY3F tetrahedra, edges with six equivalent FNaY3F tetrahedra, and faces with three equivalent FNaY3F tetrahedra. The F–F bond length is 2.55 Å. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+, four equivalent Y3+, and eight equivalent F1- atoms.
DOI: 10.17188/1282917
title: Materials Data on Ba(FeS2)2 by Materials Project

description: BaFe2S4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.25 Å) and four longer (3.27 Å) Ba–S bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are two shorter (2.14 Å) and two longer (2.15 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.15 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Fe3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Fe3+ atoms.
DOI: 10.17188/1282918
title: Materials Data on Ga5(PS)3 by Materials Project

description: Ga5(PS)3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to one P3- and three S2- atoms to form corner-sharing GaPS3 tetrahedra. The Ga–P bond length is 2.39 Å. There are one shorter (2.23 Å) and two longer (2.38 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four P3- atoms to form corner-sharing GaP4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.39 Å) Ga–P bond lengths. In the third Ga3+ site, Ga3+ is bonded to three P3- and one S2- atom to form corner-sharing GaP3S tetrahedra. All Ga–P bond lengths are 2.37 Å. The Ga–S bond length is 2.33 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to four Ga3+ atoms to form corner-sharing PGa4 tetrahedra. In the second P3- site, P3- is bonded to four Ga3+ atoms to form corner-sharing PGa4 tetrahedra. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent Ga3+ atoms.
DOI: 10.17188/1282919
title: Materials Data on NiPS3 by Materials Project

description: NiPS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one NiPS3 sheet oriented in the (0, 0, 1) direction. Ni1+ is bonded to six S2- atoms to form edge-sharing NiS6 octahedra. There are two shorter (2.43 Å) and four longer (2.44 Å) Ni–S bond lengths. P5+ is bonded in a trigonal planar geometry to three S2- atoms. All P–S bond lengths are 2.06 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni1+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni1+ and one P5+ atom.