cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1261709
title: Materials Data on Cr4(PO4)3 by Materials Project

description: Cr4(PO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cr+2.25+ sites. In the first Cr+2.25+ site, Cr+2.25+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.97–2.12 Å. In the second Cr+2.25+ site, Cr+2.25+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.97–2.81 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+2.25+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cr+2.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Cr+2.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+2.25+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cr+2.25+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+2.25+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr+2.25+ and one P5+ atom.
DOI: 10.5281/zenodo.4479015
title: Can We Trust Tests To Automate Dependency Updates? A Case Study of Java Projects

description: The dataset contains analyzed projects and modules for the paper "Can We Trust Tests To Automate Dependency Updates? A Case Study of Java Projects". The contents are the following: manual-studied-modules.csv: Manually analyzed Maven modules mentioned in Section 5.2 projects.zip: Instrumented and Mutated Github Projects. Projects list applied mutation changes, and their dynamic and static call graph.
DOI: 10.5281/zenodo.4479014
title: Can We Trust Tests To Automate Dependency Updates? A Case Study of Java Projects

description: The dataset contains analyzed projects and modules for the paper "Can We Trust Tests To Automate Dependency Updates? A Case Study of Java Projects". The contents are the following: manual-studied-modules.csv: Manually analyzed Maven modules mentioned in Section 5.2 projects.zip: Instrumented and Mutated Github Projects. Projects list applied mutation changes, and their dynamic and static call graph.
DOI: 10.17188/1261736
title: Materials Data on Cr4P9O32 by Materials Project

description: Cr4P9O32 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. Cr+4.75+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.92–1.96 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 CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–48°. 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 equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 41°. All P–O bond lengths are 1.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+4.75+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr+4.75+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+4.75+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+4.75+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+4.75+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+4.75+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1261737
title: Materials Data on H7NO6 by Materials Project

description: NH7O6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four NH7O6 clusters. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 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 single-bond geometry to one O2- atom. The H–O bond length is 1.00 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. In the fourth 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 fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.41 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 (1.02 Å) and one longer (1.61 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms.
DOI: 10.17188/1261738
title: Materials Data on Nb3As by Materials Project

description: Nb3As crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 2-coordinate geometry to four equivalent As atoms. There are a spread of Nb–As bond distances ranging from 2.51–2.95 Å. In the second Nb site, Nb is bonded in a 2-coordinate geometry to three equivalent As atoms. There are a spread of Nb–As bond distances ranging from 2.60–2.92 Å. In the third Nb site, Nb is bonded in a distorted bent 150 degrees geometry to two equivalent As atoms. There are one shorter (2.60 Å) and one longer (2.62 Å) Nb–As bond lengths. As is bonded in a 9-coordinate geometry to nine Nb atoms.
DOI: 10.17188/1261739
title: Materials Data on LiH5S(NO2)2 by Materials Project

description: LiN2H5SO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four ammonia molecules, four ammonia molecules, and one LiSO4 framework. In the LiSO4 framework, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S2- atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S2- atom.
DOI: 10.17188/1261740
title: Materials Data on Ti3PbO7 by Materials Project

description: PbTi3O7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Ti–O bond distances ranging from 1.86–2.08 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.33 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Ti–O bond distances ranging from 1.83–2.12 Å. Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.59 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and three equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1261742
title: Materials Data on U4Re7Si6 by Materials Project

description: U4Re7Si6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. U is bonded to six equivalent Re and six equivalent Si atoms to form URe6Si6 cuboctahedra that share corners with twelve equivalent URe6Si6 cuboctahedra, edges with twelve equivalent ReU4Re4Si4 cuboctahedra, faces with six equivalent URe6Si6 cuboctahedra, faces with six equivalent ReU4Re4Si4 cuboctahedra, and faces with two equivalent ReSi6 octahedra. All U–Re bond lengths are 2.92 Å. All U–Si bond lengths are 2.96 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to four equivalent U, four equivalent Re, and four equivalent Si atoms to form distorted ReU4Re4Si4 cuboctahedra that share corners with four equivalent ReU4Re4Si4 cuboctahedra, corners with four equivalent ReSi6 octahedra, edges with eight equivalent URe6Si6 cuboctahedra, edges with eight equivalent ReU4Re4Si4 cuboctahedra, faces with four equivalent URe6Si6 cuboctahedra, and faces with six equivalent ReU4Re4Si4 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. All Re–Re bond lengths are 2.92 Å. All Re–Si bond lengths are 2.59 Å. In the second Re site, Re is bonded to six equivalent Si atoms to form ReSi6 octahedra that share corners with twenty-four equivalent ReU4Re4Si4 cuboctahedra and faces with eight equivalent URe6Si6 cuboctahedra. All Re–Si bond lengths are 2.56 Å. Si is bonded in a 9-coordinate geometry to four equivalent U and five Re atoms.
DOI: 10.17188/1261743
title: Materials Data on Be2TlF5 by Materials Project

description: Be2TlF5 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four F1- atoms to form corner-sharing BeF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.51–1.58 Å. In the second Be2+ site, Be2+ is bonded to four F1- atoms to form corner-sharing BeF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.51–1.58 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Tl–F bond distances ranging from 2.96–3.02 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are four shorter (2.93 Å) and two longer (2.99 Å) Tl–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Be2+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Be2+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Be2+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Be2+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Be2+ and three Tl1+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Be2+ and three Tl1+ atoms.
DOI: 10.17188/1261744
title: Materials Data on Cs3MnCl5 by Materials Project

description: Cs3MnCl5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.49–3.72 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are two shorter (3.75 Å) and eight longer (3.90 Å) Cs–Cl bond lengths. Mn2+ is bonded in a tetrahedral geometry to four equivalent Cl1- atoms. All Mn–Cl bond lengths are 2.35 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six Cs1+ atoms to form corner-sharing ClCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–37°. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Mn2+ atom.
DOI: 10.17188/1261747
title: Materials Data on Ag2WO4 by Materials Project

description: Ag2WO4 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.82–2.21 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.83–2.21 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.83–2.15 Å. There are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.10 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.31 Å) and two longer (2.38 Å) Ag–O bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.32 Å) and two longer (2.37 Å) Ag–O bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.30–2.73 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.94 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.95 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three W6+ and one Ag1+ atom to form a mixture of distorted edge and corner-sharing OAgW3 tetrahedra. In the second O2- site, O2- is bonded in a distorted linear geometry to one W6+ and three Ag1+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one W6+ and three Ag1+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one W6+ and three Ag1+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two W6+ and two Ag1+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two W6+ and two Ag1+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and three Ag1+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and three Ag1+ atoms.
DOI: 10.17188/1261748
title: Materials Data on Bi3Ru3O11 by Materials Project

description: Bi3Ru3O11 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Ru+4.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ru–O bond distances ranging from 1.98–2.02 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.39 Å) and six longer (2.49 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ru+4.33+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ru+4.33+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1261749
title: Materials Data on TbHO2 by Materials Project

description: TbOOH crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to two equivalent H1+ and six O2- atoms. Both Tb–H bond lengths are 2.52 Å. There are a spread of Tb–O bond distances ranging from 2.27–2.37 Å. H1+ is bonded in a single-bond geometry to two equivalent Tb3+ and two O2- atoms. There is one shorter (0.99 Å) and one longer (1.75 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Tb3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tb3+ and one H1+ atom.
DOI: 10.17188/1261750
title: Materials Data on Cu2PO4F by Materials Project

description: Cu2PO4F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.34 Å. There are one shorter (1.99 Å) and one longer (2.51 Å) Cu–F bond lengths. In the second Cu2+ site, Cu2+ is bonded to four O2- and two equivalent F1- atoms to form distorted CuO4F2 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent CuO4F2 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.36 Å. There are one shorter (1.98 Å) and one longer (2.45 Å) Cu–F bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. 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 in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two 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 two Cu2+ and one P5+ atom. F1- is bonded in a 2-coordinate geometry to four Cu2+ atoms.
DOI: 10.17188/1261751
title: Materials Data on AlInS3 by Materials Project

description: InAlS3 crystallizes in the hexagonal P6_1 space group. The structure is three-dimensional. In3+ is bonded to five S2- atoms to form InS5 trigonal bipyramids that share corners with four equivalent AlS4 tetrahedra, an edgeedge with one AlS4 tetrahedra, and edges with two equivalent InS5 trigonal bipyramids. There are a spread of In–S bond distances ranging from 2.52–2.71 Å. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with two equivalent AlS4 tetrahedra, corners with four equivalent InS5 trigonal bipyramids, and an edgeedge with one InS5 trigonal bipyramid. There are a spread of Al–S bond distances ranging from 2.25–2.30 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent In3+ and one Al3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and two equivalent Al3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In3+ and one Al3+ atom.
DOI: 10.17188/1261753
title: Materials Data on K2CdPb by Materials Project

description: K2CdPb crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to two equivalent Cd and four equivalent Pb atoms. Both K–Cd bond lengths are 4.01 Å. There are a spread of K–Pb bond distances ranging from 3.79–3.91 Å. In the second K site, K is bonded in a 4-coordinate geometry to two equivalent Cd and four equivalent Pb atoms. Both K–Cd bond lengths are 4.03 Å. There are two shorter (3.78 Å) and two longer (3.94 Å) K–Pb bond lengths. Cd is bonded in a distorted linear geometry to four K and two equivalent Pb atoms. Both Cd–Pb bond lengths are 2.91 Å. Pb is bonded in a 10-coordinate geometry to eight K and two equivalent Cd atoms.
DOI: 10.17188/1261754
title: Materials Data on SnGeS3 by Materials Project

description: SnGeS3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one SnGeS3 sheet oriented in the (0, 0, 1) direction. Sn2+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Sn–S bond distances ranging from 2.63–3.25 Å. Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.22–2.26 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Sn2+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sn2+ and one Ge4+ atom.
DOI: 10.17188/1261755
title: Materials Data on Ta3P by Materials Project

description: Ta3P crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent P atoms. There are one shorter (2.57 Å) and one longer (2.59 Å) Ta–P bond lengths. In the second Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent P atoms. There are a spread of Ta–P bond distances ranging from 2.58–2.61 Å. In the third Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent P atoms. There are one shorter (2.57 Å) and one longer (2.60 Å) Ta–P bond lengths. P is bonded in a 8-coordinate geometry to eight Ta atoms.