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DOE OSTI2020

Materials Data on Ta2Ni3Se8 by Materials Project

Ta2Ni3Se8 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 NiSe5 square pyramids, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent NiSe5 square pyramids. There are a spread of Ta–Se bond distances ranging from 2.54–2.62 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four Se2- atoms. All Ni–Se bond lengths are 2.35 Å. In the second Ni2+ site, Ni2+ is bonded to five Se2- atoms to form NiSe5 square pyramids that share corners with two equivalent TaSe6 pentagonal pyramids, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent NiSe5 square pyramids. There are four shorter (2.38 Å) and one longer (2.49 Å) Ni–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Ni2+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ta5+ and two Ni2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Ni2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba11(OsO6)4 by Materials Project

Ba11Os4O24 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.11 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.28 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with four equivalent OsO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.95–3.19 Å. There are two inequivalent Os+6.50+ sites. In the first Os+6.50+ site, Os+6.50+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Os–O bond distances ranging from 1.91–1.93 Å. In the second Os+6.50+ site, Os+6.50+ is bonded to six O2- atoms to form OsO6 octahedra that share faces with two equivalent BaO12 cuboctahedra. There is four shorter (1.94 Å) and two longer (2.00 Å) Os–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Os+6.50+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Os+6.50+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Os+6.50+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Os+6.50+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Os+6.50+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Os+6.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Pt3S8 by Materials Project

Ta2Pt3S8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ta5+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with two equivalent PtS5 square pyramids, edges with two equivalent TaS6 pentagonal pyramids, and edges with two equivalent PtS5 square pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.53 Å. There are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded to five S2- atoms to form PtS5 square pyramids that share corners with two equivalent TaS6 pentagonal pyramids, edges with two equivalent TaS6 pentagonal pyramids, and edges with two equivalent PtS5 square pyramids. There are a spread of Pt–S bond distances ranging from 2.37–2.54 Å. In the second Pt2+ site, Pt2+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.35 Å) and two longer (2.36 Å) Pt–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pt2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt2+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ta5+ and two Pt2+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pt2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3(VS2)5 by Materials Project

K3(VS2)5 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.12–3.22 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.08–3.22 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are four shorter (3.16 Å) and two longer (3.18 Å) K–S bond lengths. There are five inequivalent V+3.40+ sites. In the first V+3.40+ site, V+3.40+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.36–2.46 Å. In the second V+3.40+ site, V+3.40+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.37–2.45 Å. In the third V+3.40+ site, V+3.40+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.31–2.52 Å. In the fourth V+3.40+ site, V+3.40+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.33–2.51 Å. In the fifth V+3.40+ site, V+3.40+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.31–2.51 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square pyramidal geometry to two K1+ and three V+3.40+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three V+3.40+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three V+3.40+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three V+3.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Nd3I10 by Materials Project

K3Nd3I10 crystallizes in the monoclinic P2_1 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 I1- atoms. There are a spread of K–I bond distances ranging from 3.56–4.08 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.44–4.11 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.56–3.98 Å. There are three inequivalent Nd+2.33+ sites. In the first Nd+2.33+ site, Nd+2.33+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Nd–I bond distances ranging from 3.15–3.42 Å. In the second Nd+2.33+ site, Nd+2.33+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Nd–I bond distances ranging from 3.14–3.77 Å. In the third Nd+2.33+ site, Nd+2.33+ is bonded in a distorted pentagonal bipyramidal geometry to seven I1- atoms. There are a spread of Nd–I bond distances ranging from 3.18–3.30 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three K1+ and two Nd+2.33+ atoms. In the second I1- site, I1- is bonded to three K1+ and one Nd+2.33+ atom to form a mixture of distorted edge and corner-sharing IK3Nd trigonal pyramids. In the third I1- site, I1- is bonded to two K1+ and two Nd+2.33+ atoms to form a mixture of distorted edge and corner-sharing IK2Nd2 tetrahedra. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to two K1+ and two Nd+2.33+ atoms. In the fifth I1- site, I1- is bonded in a 5-coordinate geometry to three K1+ and two Nd+2.33+ atoms. In the sixth I1- site, I1- is bonded in a 5-coordinate geometry to three K1+ and two Nd+2.33+ atoms. In the seventh I1- site, I1- is bonded in a 5-coordinate geometry to three K1+ and two Nd+2.33+ atoms. In the eighth I1- site, I1- is bonded in a 2-coordinate geometry to one K1+ and three Nd+2.33+ atoms. In the ninth I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Nd+2.33+ atoms. In the tenth I1- site, I1- is bonded in a 5-coordinate geometry to three K1+ and two Nd+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNb8O14 by Materials Project

BaNb8O14 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two equivalent NbO6 octahedra, corners with six NbO5 square pyramids, edges with six NbO5 square pyramids, faces with three NbO6 octahedra, and faces with two NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 29–54°. There are a spread of Ba–O bond distances ranging from 2.84–3.26 Å. There are nine inequivalent Nb+3.25+ sites. In the first Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one BaO12 cuboctahedra, a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 46°. There are a spread of Nb–O bond distances ranging from 2.07–2.18 Å. In the second Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one BaO12 cuboctahedra, a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Nb–O bond distances ranging from 2.07–2.19 Å. In the third Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, an edgeedge with one NbO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–46°. There are a spread of Nb–O bond distances ranging from 2.08–2.25 Å. In the fourth Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with four NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–51°. There are a spread of Nb–O bond distances ranging from 2.10–2.25 Å. In the fifth Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with six NbO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, and edges with two equivalent NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.09–2.24 Å. In the sixth Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with two equivalent NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Nb–O bond distances ranging from 2.08–2.22 Å. In the seventh Nb+3.25+ site, Nb+3.25+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with four NbO5 square pyramids, edges with four NbO5 square pyramids, and a faceface with one BaO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 1.91–2.15 Å. In the eighth Nb+3.25+ site, Nb+3.25+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, edges with two equivalent NbO5 square pyramids, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.99–2.09 Å. In the ninth Nb+3.25+ site, Nb+3.25+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, edges with two equivalent NbO5 square pyramids, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.99–2.08 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Nb+3.25+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Nb+3.25+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+3.25+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Nb+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Nb+3.25+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Nb+3.25+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Nb+3.25+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Nb+3.25+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Nb+3.25+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.25+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Nb+3.25+ atoms. In the fourteenth O2- site, O2- is bonded in a square co-planar geometry to four Nb+3.25+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ and two Nb+3.25+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe5P3O13 by Materials Project

Fe5P3O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Fe+2.20+ sites. In the first Fe+2.20+ site, Fe+2.20+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, edges with two equivalent FeO6 octahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.05–2.26 Å. In the second Fe+2.20+ site, Fe+2.20+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, edges with two FeO6 octahedra, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Fe–O bond distances ranging from 2.02–2.33 Å. In the third Fe+2.20+ site, Fe+2.20+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.94–2.47 Å. In the fourth Fe+2.20+ site, Fe+2.20+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four PO4 tetrahedra, edges with two FeO6 octahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.90–2.12 Å. In the fifth Fe+2.20+ site, Fe+2.20+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, edges with two equivalent FeO6 octahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.06–2.27 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 FeO6 octahedra and corners with four FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–49°. There is one shorter (1.51 Å) and three longer (1.58 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 four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with four FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.20+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.20+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.20+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.20+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.20+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.20+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.20+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a tetrahedral geometry to four Fe+2.20+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.20+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Fe+2.20+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.20+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.20+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.20+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNb6O15F by Materials Project

NaNb6O15F crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.56–2.78 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO5F2 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 6–47°. There are a spread of Nb–O bond distances ranging from 1.93–2.17 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO5F2 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 15–42°. There are a spread of Nb–O bond distances ranging from 1.91–2.26 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO5F2 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–47°. There are a spread of Nb–O bond distances ranging from 1.98–2.05 Å. In the fourth Nb5+ site, Nb5+ is bonded to five O2- and two equivalent F1- atoms to form NbO5F2 pentagonal bipyramids that share corners with two equivalent NbO5F2 pentagonal bipyramids and edges with five NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.04–2.07 Å. Both Nb–F bond lengths are 1.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Nb5+ atoms to form distorted corner-sharing ONa2Nb2 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. F1- is bonded in a linear geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3ScBeS7 by Materials Project

BeLa3ScS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four S2- atoms. All Be–S bond lengths are 2.13 Å. La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.78–3.49 Å. Sc3+ is bonded to six equivalent S2- atoms to form face-sharing ScS6 octahedra. There are three shorter (2.56 Å) and three longer (2.58 Å) Sc–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Be2+ and three equivalent La3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three equivalent La3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent La3+ and two equivalent Sc3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Ag2Sn3S9O2 by Materials Project

K4Ag2Sn3S9O2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to six S2- and one O2- atom. There are a spread of K–S bond distances ranging from 3.28–3.48 Å. The K–O bond length is 2.80 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to four S2- and three O2- atoms. There are two shorter (3.39 Å) and two longer (3.44 Å) K–S bond lengths. There are two shorter (2.69 Å) and one longer (2.77 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to four S2- and four O2- atoms. There are two shorter (3.24 Å) and two longer (3.36 Å) K–S bond lengths. There are a spread of K–O bond distances ranging from 2.72–3.07 Å. In the fourth K1+ site, K1+ is bonded in a 1-coordinate geometry to six S2- and two O2- atoms. There are four shorter (3.28 Å) and two longer (3.35 Å) K–S bond lengths. There are one shorter (2.79 Å) and one longer (3.09 Å) K–O bond lengths. In the fifth 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 3.23–3.67 Å. In the sixth 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 3.18–3.55 Å. There are two inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.45–2.57 Å. In the second Ag3+ site, Ag3+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four SnS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.52–2.62 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one AgS4 tetrahedra and corners with two SnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.37–2.49 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra and corners with two SnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.37–2.47 Å. In the third Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one AgS4 tetrahedra and corners with two SnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.37–2.49 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to three K1+ and two Sn4+ atoms to form distorted edge-sharing SK3Sn2 trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three K1+ and two Sn4+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Ag3+, and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two K1+, one Ag3+, one Sn4+, and two O2- atoms. There are one shorter (3.34 Å) and one longer (3.40 Å) S–O bond lengths. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four K1+, one Ag3+, and one Sn4+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to two K1+, two Ag3+, one Sn4+, and one O2- atom. The S–O bond length is 2.93 Å. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Ag3+, and one Sn4+ atom. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent K1+ and two Sn4+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+, one Ag3+, one Sn4+, and one O2- atom. The S–O bond length is 3.48 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three K1+ and two equivalent S2- atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ and two equivalent S2- atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two S2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Ge2S7 by Materials Project

Er2Ge2S7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share a cornercorner with one GeS6 octahedra, corners with four ErS7 pentagonal bipyramids, corners with two equivalent GeS4 tetrahedra, an edgeedge with one GeS6 octahedra, edges with two equivalent ErS7 pentagonal bipyramids, an edgeedge with one GeS4 tetrahedra, and a faceface with one GeS6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Er–S bond distances ranging from 2.67–2.93 Å. In the second Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share a cornercorner with one GeS6 octahedra, corners with four ErS7 pentagonal bipyramids, corners with two equivalent GeS4 tetrahedra, an edgeedge with one GeS6 octahedra, edges with two equivalent ErS7 pentagonal bipyramids, an edgeedge with one GeS4 tetrahedra, and a faceface with one GeS6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Er–S bond distances ranging from 2.67–3.07 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six S2- atoms to form distorted GeS6 octahedra that share corners with two ErS7 pentagonal bipyramids, edges with two ErS7 pentagonal bipyramids, faces with two equivalent GeS6 octahedra, and faces with two ErS7 pentagonal bipyramids. There are a spread of Ge–S bond distances ranging from 2.31–2.81 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four ErS7 pentagonal bipyramids and edges with two ErS7 pentagonal bipyramids. There are a spread of Ge–S bond distances ranging from 2.20–2.28 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Er3+ and two equivalent Ge4+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Er3+ and two equivalent Ge4+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Er3+ and two equivalent Ge4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in an L-shaped geometry to one Er3+ and one Ge4+ atom. In the seventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Er3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaZnRu5O11 by Materials Project

BaZnRu5O11 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, edges with six equivalent RuO6 octahedra, edges with three equivalent ZnO5 trigonal bipyramids, and faces with six equivalent RuO6 octahedra. There are nine shorter (2.94 Å) and three longer (2.97 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, edges with six RuO6 octahedra, edges with three ZnO5 trigonal bipyramids, and faces with six RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–3.19 Å. There are four inequivalent Ru+3.60+ sites. In the first Ru+3.60+ site, Ru+3.60+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, corners with three ZnO5 trigonal bipyramids, faces with three BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Ru–O bond distances ranging from 1.99–2.07 Å. In the second Ru+3.60+ site, Ru+3.60+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with two ZnO5 trigonal bipyramids, edges with two BaO12 cuboctahedra, and edges with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Ru–O bond distances ranging from 2.02–2.07 Å. In the third Ru+3.60+ site, Ru+3.60+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra, corners with three equivalent ZnO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are three shorter (2.04 Å) and three longer (2.05 Å) Ru–O bond lengths. In the fourth Ru+3.60+ site, Ru+3.60+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four RuO6 octahedra, corners with two equivalent ZnO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, and edges with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ru–O bond distances ranging from 2.02–2.07 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with twelve RuO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are three shorter (1.92 Å) and two longer (2.49 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with twelve RuO6 octahedra and edges with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Zn–O bond distances ranging from 1.91–2.34 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ru+3.60+ and one Zn2+ atom to form distorted corner-sharing OZnRu3 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ru+3.60+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ru+3.60+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Ru+3.60+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Ru+3.60+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ru+3.60+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, two equivalent Ru+3.60+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ru+3.60+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two equivalent Ru+3.60+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ru+3.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3BO5 by Materials Project

Ni3BO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent Ni+2.33+ sites. In the first Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–62°. There are a spread of Ni–O bond distances ranging from 1.96–2.10 Å. In the second Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Ni–O bond distances ranging from 1.96–2.11 Å. In the third Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are two shorter (2.03 Å) and four longer (2.09 Å) Ni–O bond lengths. In the fourth Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are four shorter (2.06 Å) and two longer (2.09 Å) Ni–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ni+2.33+ atoms to form ONi5 square pyramids that share corners with two equivalent ONi5 square pyramids, corners with three equivalent ONi4 tetrahedra, edges with three equivalent ONi5 square pyramids, and an edgeedge with one ONi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ni+2.33+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni+2.33+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ni+2.33+ and one B3+ atom. In the fifth O2- site, O2- is bonded to four Ni+2.33+ atoms to form ONi4 tetrahedra that share corners with three equivalent ONi5 square pyramids, corners with three equivalent ONi4 tetrahedra, and an edgeedge with one ONi5 square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5(CuS5)2 by Materials Project

Ti5(CuS5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ti+3.60+ sites. In the first Ti+3.60+ site, Ti+3.60+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with seven equivalent CuS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ti–S bond distances ranging from 2.43–2.45 Å. In the second Ti+3.60+ site, Ti+3.60+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four equivalent CuS6 octahedra, edges with six TiS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–S bond distances ranging from 2.43–2.48 Å. In the third Ti+3.60+ site, Ti+3.60+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent CuS6 octahedra, edges with six TiS6 octahedra, and faces with two equivalent CuS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.44 Å) and four longer (2.46 Å) Ti–S bond lengths. Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with twelve TiS6 octahedra, an edgeedge with one CuS6 octahedra, and faces with two TiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Cu–S bond distances ranging from 2.43–2.53 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.60+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.60+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.60+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ti+3.60+ and two equivalent Cu1+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.60+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Ti6N2O11 by Materials Project

Ca2Ti6N2O11 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to two equivalent N3- and five O2- atoms. Both Ca–N bond lengths are 2.55 Å. There are a spread of Ca–O bond distances ranging from 2.57–2.98 Å. In the second Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–3.04 Å. There are six inequivalent Ti4+ sites. In the first 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 1.82–2.43 Å. In the second Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedral tilt angles are 33°. The Ti–N bond length is 2.20 Å. There are a spread of Ti–O bond distances ranging from 1.83–2.32 Å. In the third Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedral tilt angles are 16°. The Ti–N bond length is 1.92 Å. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–31°. There are a spread of Ti–O bond distances ranging from 1.76–2.25 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There is one shorter (1.90 Å) and two longer (2.00 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.88–2.44 Å. In the sixth Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 19–30°. The Ti–N bond length is 1.89 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.22 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four Ti4+ atoms. In the second N3- site, N3- is bonded to two equivalent Ca2+ and two Ti4+ atoms to form distorted corner-sharing NCa2Ti2 tetrahedra. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and four Ti4+ atoms. In the seventh O2- site, O2- is bonded to four Ti4+ atoms to form distorted corner-sharing OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ca2+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3(WN2)4 by Materials Project

Fe3(WN2)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six N3- atoms to form distorted WN6 pentagonal pyramids that share corners with eight FeN6 octahedra, edges with six WN6 pentagonal pyramids, and faces with two FeN6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of W–N bond distances ranging from 2.06–2.12 Å. In the second W4+ site, W4+ is bonded to six N3- atoms to form distorted WN6 pentagonal pyramids that share corners with ten FeN6 octahedra, edges with six WN6 pentagonal pyramids, and a faceface with one FeN6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of W–N bond distances ranging from 2.06–2.18 Å. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six N3- atoms to form FeN6 octahedra that share corners with twelve WN6 pentagonal pyramids, edges with two equivalent FeN6 octahedra, and faces with two equivalent WN6 pentagonal pyramids. There are two shorter (1.96 Å) and four longer (2.08 Å) Fe–N bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six N3- atoms to form FeN6 octahedra that share corners with twelve WN6 pentagonal pyramids, edges with six equivalent FeN6 octahedra, and faces with two WN6 pentagonal pyramids. There are a spread of Fe–N bond distances ranging from 2.07–2.37 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to three W4+ and three equivalent Fe+2.67+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to three W4+ and three equivalent Fe+2.67+ atoms. In the third N3- site, N3- is bonded in a rectangular see-saw-like geometry to three W4+ and one Fe+2.67+ atom. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to three W4+ and two equivalent Fe+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Ge(PSe3)4 by Materials Project

K4Ge(PSe3)4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.99 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.48–3.85 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.35–4.05 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.34–3.93 Å. Ge2+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.40–2.42 Å. There are four inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.36 Å. In the second P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.14–2.33 Å. In the third P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.17 Å) and one longer (2.34 Å) P–Se bond lengths. In the fourth P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.14–2.36 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and one P+4.50+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one P+4.50+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ge2+, and one P+4.50+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+ and one P+4.50+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+ and one P+4.50+ atom. In the sixth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one K1+, one Ge2+, and one P+4.50+ atom. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+, one Ge2+, and one P+4.50+ atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to four K1+ and one P+4.50+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+ and one P+4.50+ atom. In the tenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+, one Ge2+, and one P+4.50+ atom. In the eleventh Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+ and one P+4.50+ atom. In the twelfth Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+ and one P+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ti6N2O11 by Materials Project

Sr2Ti6N2O11 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to two equivalent N3- and four O2- atoms. Both Sr–N bond lengths are 2.63 Å. There are two shorter (2.69 Å) and two longer (2.74 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to two equivalent N3- and six O2- atoms. Both Sr–N bond lengths are 2.74 Å. There are a spread of Sr–O bond distances ranging from 2.63–3.00 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiNO5 octahedra and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–22°. There are a spread of Ti–O bond distances ranging from 1.86–2.11 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ti–O bond distances ranging from 1.84–2.26 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra and edges with three TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Ti–O bond distances ranging from 1.85–2.15 Å. In the fourth Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form distorted TiNO5 octahedra that share corners with three TiNO5 octahedra and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–34°. The Ti–N bond length is 1.89 Å. There are a spread of Ti–O bond distances ranging from 1.78–2.29 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.84 Å) and one longer (1.91 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 2.03–2.41 Å. In the sixth Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form TiNO5 octahedra that share corners with four TiNO5 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–29°. The Ti–N bond length is 1.86 Å. There are a spread of Ti–O bond distances ranging from 1.92–2.16 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to two equivalent Sr2+ and two Ti4+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Ti4+ atoms. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms. In the seventh O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two Ti4+ atoms.

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