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DOE OSTI2020

Materials Data on Ba2Mg3Tl2(WO3)4 by Materials Project

(BaMgWTlO4)2Mg(WO2)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BaMgWTlO4 sheets oriented in the (0, 0, 1) direction and two Mg(WO2)2 sheets oriented in the (0, 0, 1) direction. In each BaMgWTlO4 sheet, Ba2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are one shorter (2.47 Å) and four longer (2.90 Å) Ba–O bond lengths. Mg2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Mg–O bond lengths are 2.29 Å. W3+ is bonded to five O2- atoms to form WO5 square pyramids that share a cornercorner with one TlO6 octahedra and corners with four equivalent WO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and one longer (2.05 Å) W–O bond lengths. Tl1+ is bonded to six O2- atoms to form distorted TlO6 octahedra that share corners with four equivalent TlO6 octahedra, a cornercorner with one WO5 square pyramid, and edges with eight equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Tl–O bond distances ranging from 2.38–3.34 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a see-saw-like geometry to two equivalent Mg2+ and two equivalent W3+ atoms. In the second O2- site, O2- is bonded to one Ba2+ and five equivalent Tl1+ atoms to form a mixture of edge and corner-sharing OBaTl5 octahedra. The corner-sharing octahedral tilt angles are 7°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one W3+, and one Tl1+ atom. In each Mg(WO2)2 sheet, Mg2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Mg–O bond lengths are 2.43 Å. W3+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All W–O bond lengths are 2.07 Å. O2- is bonded to two equivalent Mg2+ and two equivalent W3+ atoms to form a mixture of distorted edge and corner-sharing OMg2W2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InNi2Sn by Materials Project

Ni2InSn crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted q6 geometry to four Ni, two equivalent In, and four Sn atoms. There are two shorter (2.61 Å) and two longer (2.63 Å) Ni–Ni bond lengths. Both Ni–In bond lengths are 2.70 Å. There are two shorter (2.61 Å) and two longer (2.68 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a distorted q6 geometry to four Ni, four In, and two equivalent Sn atoms. There are two shorter (2.63 Å) and two longer (2.64 Å) Ni–Ni bond lengths. All Ni–In bond lengths are 2.68 Å. Both Ni–Sn bond lengths are 2.61 Å. In the third Ni site, Ni is bonded in a distorted q6 geometry to four Ni, four In, and two Sn atoms. Both Ni–Ni bond lengths are 2.61 Å. There are two shorter (2.68 Å) and two longer (2.69 Å) Ni–In bond lengths. There are one shorter (2.61 Å) and one longer (2.62 Å) Ni–Sn bond lengths. In the fourth Ni site, Ni is bonded in a distorted q6 geometry to four Ni, two equivalent In, and four Sn atoms. There are one shorter (2.59 Å) and one longer (2.63 Å) Ni–Ni bond lengths. Both Ni–In bond lengths are 2.69 Å. There are a spread of Ni–Sn bond distances ranging from 2.64–2.68 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to six Ni, two equivalent In, and one Sn atom. Both In–In bond lengths are 3.02 Å. The In–Sn bond length is 3.05 Å. In the second In site, In is bonded in a 9-coordinate geometry to six Ni, one In, and two equivalent Sn atoms. The In–In bond length is 3.02 Å. Both In–Sn bond lengths are 3.03 Å. In the third In site, In is bonded in a 9-coordinate geometry to six Ni and three In atoms. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Ni and three In atoms. In the second Sn site, Sn is bonded in a hexagonal planar geometry to six Ni atoms. In the third Sn site, Sn is bonded in a hexagonal planar geometry to six Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PCN2Cl3 by Materials Project

CPN2Cl3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CPN2Cl3 clusters. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.30 Å) and one longer (1.32 Å) C–N bond length. The C–Cl bond length is 1.77 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.31 Å) and one longer (1.32 Å) C–N bond length. The C–Cl bond length is 1.77 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.31 Å) and one longer (1.32 Å) C–N bond length. The C–Cl bond length is 1.77 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to two N3- and two Cl1- atoms. There is one shorter (1.59 Å) and one longer (1.62 Å) P–N bond length. Both P–Cl bond lengths are 2.01 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to two N3- and two Cl1- atoms. There is one shorter (1.59 Å) and one longer (1.61 Å) P–N bond length. There are one shorter (2.01 Å) and one longer (2.02 Å) P–Cl bond lengths. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to two N3- and two Cl1- atoms. There is one shorter (1.59 Å) and one longer (1.62 Å) P–N bond length. There are one shorter (2.01 Å) and one longer (2.02 Å) P–Cl bond lengths. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one C4+ and one P5+ atom. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to one C4+ and one P5+ atom. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one C4+ and one P5+ atom. In the fifth N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. In the sixth N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi10Te2I4O17 by Materials Project

Bi10Te2O17I4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Bi3+ sites. In the first 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 2.43–2.76 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent I1- atoms. There are two shorter (2.24 Å) and two longer (2.33 Å) Bi–O bond lengths. All Bi–I bond lengths are 3.56 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent I1- atoms. All Bi–O bond lengths are 2.29 Å. All Bi–I bond lengths are 3.64 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent I1- atoms. All Bi–O bond lengths are 2.28 Å. All Bi–I bond lengths are 3.65 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent I1- atoms. There are two shorter (2.24 Å) and two longer (2.33 Å) Bi–O bond lengths. All Bi–I bond lengths are 3.55 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent I1- atoms. There are two shorter (2.21 Å) and two longer (2.42 Å) Bi–O bond lengths. All Bi–I bond lengths are 3.65 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent I1- atoms. There are two shorter (2.21 Å) and two longer (2.43 Å) Bi–O bond lengths. All Bi–I bond lengths are 3.64 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. All Te–O bond lengths are 2.04 Å. In the second Te4+ site, Te4+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are one shorter (1.89 Å) and four longer (2.15 Å) Te–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Bi3+ and one Te4+ atom to form distorted OBi3Te tetrahedra that share corners with eight OBi3Te tetrahedra and edges with three OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Bi3+ and one Te4+ atom. In the third O2- site, O2- is bonded to three Bi3+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OBi3Te tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Bi3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with eight OBi3Te tetrahedra and edges with four OBi4 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with eight OBi3Te tetrahedra and edges with four OBi4 tetrahedra. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with six OBi3Te tetrahedra and edges with five OBi4 tetrahedra. In the ninth O2- site, O2- is bonded in a single-bond geometry to four equivalent Bi3+ and one Te4+ atom. I1- is bonded in a 6-coordinate geometry to six Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(InAu4)3 by Materials Project

Zn(Au4In)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are seven inequivalent Au+0.75- sites. In the first Au+0.75- site, Au+0.75- is bonded in a distorted see-saw-like geometry to eight Au+0.75-, two equivalent Zn2+, and two equivalent In+2.33+ atoms. There are six shorter (2.95 Å) and two longer (3.10 Å) Au–Au bond lengths. Both Au–Zn bond lengths are 2.94 Å. Both Au–In bond lengths are 2.92 Å. In the second Au+0.75- site, Au+0.75- is bonded in a distorted see-saw-like geometry to eight Au+0.75- and four In+2.33+ atoms. There are four shorter (2.96 Å) and four longer (3.05 Å) Au–Au bond lengths. There are two shorter (2.95 Å) and two longer (2.97 Å) Au–In bond lengths. In the third Au+0.75- site, Au+0.75- is bonded in a distorted see-saw-like geometry to eight Au+0.75-, one Zn2+, and three In+2.33+ atoms. There are a spread of Au–Au bond distances ranging from 2.92–3.08 Å. The Au–Zn bond length is 2.86 Å. There are two shorter (2.97 Å) and one longer (3.00 Å) Au–In bond lengths. In the fourth Au+0.75- site, Au+0.75- is bonded to eight Au+0.75-, two equivalent Zn2+, and two equivalent In+2.33+ atoms to form distorted AuZn2In2Au8 cuboctahedra that share corners with four equivalent ZnAu12 cuboctahedra, corners with ten AuIn4Au8 cuboctahedra, edges with four AuZn2In2Au8 cuboctahedra, edges with six InAu12 cuboctahedra, faces with two equivalent ZnAu12 cuboctahedra, faces with two equivalent InAu12 cuboctahedra, and faces with six AuZn2In2Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.88–2.98 Å. There are one shorter (3.02 Å) and one longer (3.05 Å) Au–Zn bond lengths. Both Au–In bond lengths are 2.95 Å. In the fifth Au+0.75- site, Au+0.75- is bonded to eight Au+0.75- and four In+2.33+ atoms to form distorted AuIn4Au8 cuboctahedra that share corners with four equivalent InAu12 cuboctahedra, corners with ten AuZn2In2Au8 cuboctahedra, edges with two equivalent ZnAu12 cuboctahedra, edges with four AuIn4Au8 cuboctahedra, edges with four equivalent InAu12 cuboctahedra, faces with four InAu12 cuboctahedra, and faces with ten AuZn2In2Au8 cuboctahedra. There are two shorter (2.96 Å) and one longer (2.98 Å) Au–Au bond lengths. There are a spread of Au–In bond distances ranging from 2.94–3.07 Å. In the sixth Au+0.75- site, Au+0.75- is bonded in a 12-coordinate geometry to eight Au+0.75-, two equivalent Zn2+, and two equivalent In+2.33+ atoms. There are one shorter (2.82 Å) and one longer (2.98 Å) Au–Au bond lengths. Both Au–Zn bond lengths are 2.90 Å. There are one shorter (3.05 Å) and one longer (3.08 Å) Au–In bond lengths. In the seventh Au+0.75- site, Au+0.75- is bonded to eight Au+0.75- and four In+2.33+ atoms to form distorted AuIn4Au8 cuboctahedra that share corners with four equivalent AuIn4Au8 cuboctahedra, corners with four equivalent InAu12 cuboctahedra, edges with two equivalent ZnAu12 cuboctahedra, edges with four InAu12 cuboctahedra, edges with six AuZn2In2Au8 cuboctahedra, faces with four InAu12 cuboctahedra, and faces with eleven AuZn2In2Au8 cuboctahedra. The Au–Au bond length is 2.95 Å. There are a spread of Au–In bond distances ranging from 2.94–3.06 Å. Zn2+ is bonded to twelve Au+0.75- atoms to form ZnAu12 cuboctahedra that share corners with two equivalent InAu12 cuboctahedra, corners with eight equivalent AuZn2In2Au8 cuboctahedra, edges with two equivalent ZnAu12 cuboctahedra, edges with four equivalent InAu12 cuboctahedra, edges with eight AuIn4Au8 cuboctahedra, faces with two equivalent ZnAu12 cuboctahedra, faces with four equivalent AuZn2In2Au8 cuboctahedra, and faces with four equivalent InAu12 cuboctahedra. There are two inequivalent In+2.33+ sites. In the first In+2.33+ site, In+2.33+ is bonded to twelve Au+0.75- atoms to form InAu12 cuboctahedra that share corners with two equivalent ZnAu12 cuboctahedra, corners with eight equivalent AuIn4Au8 cuboctahedra, edges with six InAu12 cuboctahedra, edges with eight AuZn2In2Au8 cuboctahedra, faces with six InAu12 cuboctahedra, and faces with eight AuIn4Au8 cuboctahedra. In the second In+2.33+ site, In+2.33+ is bonded to twelve Au+0.75- atoms to form InAu12 cuboctahedra that share corners with two equivalent InAu12 cuboctahedra, corners with four equivalent AuIn4Au8 cuboctahedra, edges with two equivalent ZnAu12 cuboctahedra, edges with four InAu12 cuboctahedra, edges with ten AuZn2In2Au8 cuboctahedra, faces with two equivalent ZnAu12 cuboctahedra, faces with four InAu12 cuboctahedra, and faces with six AuZn2In2Au8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPH5C2SN3O4 by Materials Project

KC2PN3H5SO4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one KC2PN3H5SO4 ribbon oriented in the (0, 1, 0) direction. K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.80–2.83 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.36 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.25 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.36 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.25 Å. P5+ is bonded in a distorted tetrahedral geometry to two N3-, one S2-, and one O2- atom. Both P–N bond lengths are 1.71 Å. The P–S bond length is 1.96 Å. The P–O bond length is 1.52 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+, one P5+, and one H1+ atom. The N–H bond length is 1.04 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+, one P5+, and one H1+ atom. The N–H bond length is 1.04 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.04 Å. 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 N3- atom. 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in a distorted single-bond geometry to one P5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2PbN2(ClO3)2 by Materials Project

Cs2PbN2(O3Cl)2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to eight O2- and four equivalent Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.74 Å. There are two shorter (3.57 Å) and two longer (3.97 Å) Cs–Cl bond lengths. Pb2+ is bonded to four equivalent O2- and four equivalent Cl1- atoms to form distorted corner-sharing PbCl4O4 hexagonal bipyramids. All Pb–O bond lengths are 2.82 Å. All Pb–Cl bond lengths are 2.90 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+, one N5+, and one Cl1- atom. The O–Cl bond length is 3.48 Å. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+, one Pb2+, one N5+, and one Cl1- atom. The O–Cl bond length is 3.41 Å. Cl1- is bonded in a 4-coordinate geometry to four equivalent Cs1+, two equivalent Pb2+, and three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaBiS2 by Materials Project

NaBiS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent NaS6 octahedra, edges with four equivalent NaS6 octahedra, and edges with eight equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (2.85 Å) and two longer (3.08 Å) Na–S bond lengths. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four equivalent BiS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.83 Å) and four longer (2.85 Å) Bi–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SNa3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.85 Å) and one longer (3.08 Å) S–Na bond lengths. In the second S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SNa3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SNa3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.85 Å) and one longer (3.08 Å) S–Na bond lengths. In the fourth S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SNa3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SNa3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are one shorter (2.83 Å) and two longer (2.85 Å) S–Bi bond lengths. In the sixth S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SNa3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.85 Å) and one longer (3.08 Å) S–Na bond lengths. There are one shorter (2.83 Å) and two longer (2.85 Å) S–Bi bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4CuTe2O29 by Materials Project

Na4CuTe2O25(O2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Na4CuTe2O25 framework. In the Na4CuTe2O25 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.88 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.83 Å. Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.90 Å) and two longer (1.91 Å) Cu–O bond length. Te is bonded in a distorted water-like geometry to three O atoms. There are a spread of Te–O bond distances ranging from 1.83–2.51 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent O atoms. Both O–O bond lengths are 1.83 Å. In the second O site, O is bonded in a 1-coordinate geometry to one Na, one Cu, and one O atom. The O–O bond length is 1.32 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to one Cu, one Te, and one O atom. The O–O bond length is 1.34 Å. In the fourth O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.26 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the ninth O site, O is bonded in a trigonal planar geometry to two Na and one O atom. In the tenth O site, O is bonded in a distorted see-saw-like geometry to three equivalent Na and one O atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Na and two O atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeEr by Materials Project

ErCe is beta-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Er sites. In the first Er site, Er is bonded to nine Er and three equivalent Ce atoms to form ErCe3Er9 cuboctahedra that share corners with six equivalent CeCe9Er3 cuboctahedra, corners with nine ErCe3Er9 cuboctahedra, edges with six equivalent CeCe6Er6 cuboctahedra, edges with fifteen ErCe6Er6 cuboctahedra, faces with seven CeCe9Er3 cuboctahedra, and faces with twelve ErCe3Er9 cuboctahedra. There are three shorter (3.48 Å) and six longer (3.55 Å) Er–Er bond lengths. All Er–Ce bond lengths are 3.46 Å. In the second Er site, Er is bonded to six equivalent Er and six Ce atoms to form ErCe6Er6 cuboctahedra that share corners with six equivalent CeCe9Er3 cuboctahedra, corners with nine ErCe3Er9 cuboctahedra, edges with nine ErCe3Er9 cuboctahedra, edges with twelve CeCe9Er3 cuboctahedra, faces with six equivalent ErCe6Er6 cuboctahedra, and faces with thirteen CeCe9Er3 cuboctahedra. All Er–Er bond lengths are 3.55 Å. There are three shorter (3.44 Å) and three longer (3.50 Å) Er–Ce bond lengths. In the third Er site, Er is bonded to nine Er and three equivalent Ce atoms to form ErCe3Er9 cuboctahedra that share corners with six equivalent ErCe3Er9 cuboctahedra, corners with nine CeCe6Er6 cuboctahedra, edges with nine CeCe9Er3 cuboctahedra, edges with twelve ErCe3Er9 cuboctahedra, faces with seven CeCe9Er3 cuboctahedra, and faces with twelve ErCe3Er9 cuboctahedra. All Er–Er bond lengths are 3.55 Å. All Er–Ce bond lengths are 3.46 Å. In the fourth Er site, Er is bonded to six equivalent Er and six Ce atoms to form ErCe6Er6 cuboctahedra that share corners with six equivalent CeCe9Er3 cuboctahedra, corners with nine ErCe3Er9 cuboctahedra, edges with nine ErCe3Er9 cuboctahedra, edges with twelve CeCe9Er3 cuboctahedra, faces with six equivalent ErCe6Er6 cuboctahedra, and faces with thirteen CeCe9Er3 cuboctahedra. All Er–Er bond lengths are 3.55 Å. There are three shorter (3.44 Å) and three longer (3.50 Å) Er–Ce bond lengths. In the fifth Er site, Er is bonded to six equivalent Er and six Ce atoms to form ErCe6Er6 cuboctahedra that share corners with six equivalent CeCe9Er3 cuboctahedra, corners with nine ErCe3Er9 cuboctahedra, edges with nine ErCe6Er6 cuboctahedra, edges with twelve CeCe9Er3 cuboctahedra, faces with six equivalent ErCe6Er6 cuboctahedra, and faces with thirteen CeCe9Er3 cuboctahedra. All Er–Er bond lengths are 3.55 Å. There are three shorter (3.44 Å) and three longer (3.50 Å) Er–Ce bond lengths. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded to three equivalent Er and nine Ce atoms to form CeCe9Er3 cuboctahedra that share corners with six equivalent CeCe9Er3 cuboctahedra, corners with twelve ErCe3Er9 cuboctahedra, edges with six equivalent ErCe3Er9 cuboctahedra, edges with twelve CeCe9Er3 cuboctahedra, faces with eight ErCe3Er9 cuboctahedra, and faces with twelve CeCe9Er3 cuboctahedra. There are three shorter (3.42 Å) and six longer (3.55 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to six Er and six equivalent Ce atoms to form CeCe6Er6 cuboctahedra that share corners with six equivalent ErCe3Er9 cuboctahedra, corners with twelve CeCe6Er6 cuboctahedra, edges with six equivalent CeCe6Er6 cuboctahedra, edges with twelve ErCe3Er9 cuboctahedra, faces with seven CeCe6Er6 cuboctahedra, and faces with thirteen ErCe3Er9 cuboctahedra. All Ce–Ce bond lengths are 3.55 Å. In the third Ce site, Ce is bonded to three equivalent Er and nine Ce atoms to form CeCe9Er3 cuboctahedra that share corners with three equivalent ErCe3Er9 cuboctahedra, corners with twelve CeCe6Er6 cuboctahedra, edges with nine ErCe6Er6 cuboctahedra, edges with twelve CeCe9Er3 cuboctahedra, faces with six equivalent ErCe6Er6 cuboctahedra, and faces with thirteen CeCe9Er3 cuboctahedra. All Ce–Ce bond lengths are 3.55 Å. In the fourth Ce site, Ce is bonded to six Er and six equivalent Ce atoms to form CeCe6Er6 cuboctahedra that share corners with six equivalent ErCe3Er9 cuboctahedra, corners with twelve CeCe9Er3 cuboctahedra, edges with six equivalent CeCe6Er6 cuboctahedra, edges with twelve ErCe3Er9 cuboctahedra, faces with seven CeCe9Er3 cuboctahedra, and faces with thirteen ErCe3Er9 cuboctahedra. All Ce–Er bond lengths are 3.46 Å. All Ce–Ce bond lengths are 3.55 Å. In the fifth Ce site, Ce is bonded to six Er and six equivalent Ce atoms to form CeCe6Er6 cuboctahedra that share corners with six equivalent ErCe3Er9 cuboctahedra, corners with twelve CeCe9Er3 cuboctahedra, edges with six equivalent CeCe6Er6 cuboctahedra, edges with twelve ErCe6Er6 cuboctahedra, faces with seven CeCe9Er3 cuboctahedra, and faces with thirteen ErCe3Er9 cuboctahedra. All Ce–Er bond lengths are 3.46 Å. All Ce–Ce bond lengths are 3.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H18RuC6(SCl)3 by Materials Project

RuC6H18(SCl)3 is beta-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four RuC6H18(SCl)3 clusters. Ru5+ is bonded in an octahedral geometry to three S2- and three Cl1- atoms. There are a spread of Ru–S bond distances ranging from 2.39–2.41 Å. There are a spread of Ru–Cl bond distances ranging from 2.36–2.39 Å. There are six inequivalent C+2.33- sites. In the first C+2.33- site, C+2.33- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. In the second C+2.33- site, C+2.33- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. In the third C+2.33- site, C+2.33- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. In the fourth C+2.33- site, C+2.33- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.80 Å. In the fifth C+2.33- site, C+2.33- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.80 Å. In the sixth C+2.33- site, C+2.33- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.33- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ru5+ and two C+2.33- atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ru5+ and two C+2.33- atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ru5+ and two C+2.33- atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3(O2F)2 by Materials Project

V3(O2F)2 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight VO2F4 octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There is two shorter (1.98 Å) and two longer (2.01 Å) V–O bond length. Both V–F bond lengths are 2.11 Å. In the second V+3.33+ site, V+3.33+ is bonded to two O2- and four equivalent F1- atoms to form VO2F4 octahedra that share corners with eight VO4F2 octahedra and edges with two equivalent VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There is one shorter (1.91 Å) and one longer (1.98 Å) V–O bond length. All V–F bond lengths are 2.00 Å. In the third V+3.33+ site, V+3.33+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with eight VO4F2 octahedra and edges with two equivalent VO5F octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There is one shorter (1.88 Å) and four longer (2.00 Å) V–O bond length. The V–F bond length is 2.16 Å. In the fourth V+3.33+ site, V+3.33+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight VO2F4 octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There is two shorter (1.98 Å) and two longer (2.01 Å) V–O bond length. Both V–F bond lengths are 2.00 Å. In the fifth V+3.33+ site, V+3.33+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight VO2F4 octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is two shorter (1.89 Å) and two longer (1.95 Å) V–O bond length. Both V–F bond lengths are 2.10 Å. In the sixth V+3.33+ site, V+3.33+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with eight VO4F2 octahedra and edges with two equivalent VO5F octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are one shorter (1.94 Å) and four longer (2.08 Å) V–O bond lengths. The V–F bond length is 2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three V+3.33+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three V+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTmP4(H2O3)6 by Materials Project

CsTmP4(H2O3)6 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CsTmP4(H2O3)6 sheets oriented in the (0, 1, 0) direction. Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (3.10 Å) and two longer (3.16 Å) Cs–O bond lengths. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.30–2.38 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 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 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Tm3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Tm3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Tm3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCd2H12(O3F4)2 by Materials Project

ZrCd2H12(O3F4)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two ZrCd2H12(O3F4)2 sheets oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.15 Å) and four longer (2.16 Å) Zr–F bond lengths. Cd2+ is bonded to three O2- and four F1- atoms to form corner-sharing CdO3F4 pentagonal bipyramids. There are a spread of Cd–O bond distances ranging from 2.23–2.36 Å. There are a spread of Cd–F bond distances ranging from 2.35–2.54 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Cd2+ and two H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Zr4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Zr4+ and one Cd2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Zr4+ and one Cd2+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Zr4+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaH16C4Cl3O4 by Materials Project

LaC4H16O4Cl3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two LaC4H16O4Cl3 clusters. La3+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of La–O bond distances ranging from 2.54–2.57 Å. There are a spread of La–Cl bond distances ranging from 2.87–2.95 Å. There are four inequivalent C2- sites. In the first C2- site, C2- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.44 Å. In the second C2- site, C2- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the third C2- site, C2- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the fourth C2- site, C2- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are fifteen 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third 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 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 single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifteenth 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 water-like geometry to one La3+, one C2-, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one La3+, one C2-, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one La3+, one C2-, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one La3+, one C2-, and one H1+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one La3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCaSi4 by Materials Project

SrCaSi4 is hexagonal omega structure-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Sr is bonded to twelve Si atoms to form SrSi12 cuboctahedra that share edges with four equivalent SrSi12 cuboctahedra, edges with eight equivalent CaSi12 cuboctahedra, faces with four equivalent SrSi12 cuboctahedra, and faces with four equivalent CaSi12 cuboctahedra. There are four shorter (3.16 Å) and eight longer (3.30 Å) Sr–Si bond lengths. Ca is bonded to twelve Si atoms to form CaSi12 cuboctahedra that share edges with four equivalent CaSi12 cuboctahedra, edges with eight equivalent SrSi12 cuboctahedra, faces with four equivalent SrSi12 cuboctahedra, and faces with four equivalent CaSi12 cuboctahedra. There are four shorter (3.14 Å) and eight longer (3.29 Å) Ca–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sr, four equivalent Ca, and three Si atoms. There are one shorter (2.29 Å) and two longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sr, two equivalent Ca, and three Si atoms. The Si–Si bond length is 2.34 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sr, four equivalent Ca, and three Si atoms. Both Si–Sr bond lengths are 3.16 Å. Both Si–Si bond lengths are 2.45 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sr, two equivalent Ca, and three Si atoms. The Si–Si bond length is 2.34 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2As9P3S9I2 by Materials Project

Cu2As9P3S9I2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Cu2As9P3S9I2 clusters. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to two S2- and one I1- atom. There are one shorter (2.32 Å) and one longer (2.33 Å) Cu–S bond lengths. The Cu–I bond length is 2.65 Å. In the second Cu1+ site, Cu1+ is bonded in a water-like geometry to one S2- and one I1- atom. The Cu–S bond length is 2.36 Å. The Cu–I bond length is 2.62 Å. There are nine inequivalent As+0.33+ sites. In the first As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.28 Å. In the second As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- and one I1- atom. The As–S bond length is 2.32 Å. The As–I bond length is 3.39 Å. In the third As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.28 Å. In the fourth As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.30 Å. In the fifth As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.30 Å. In the sixth As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.28 Å. In the seventh As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.27 Å. In the eighth As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.28 Å. In the ninth As+0.33+ site, As+0.33+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.28 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.09–2.14 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.09 Å) and one longer (2.14 Å) P–S bond lengths. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.09 Å) and one longer (2.14 Å) P–S bond lengths. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one As+0.33+ and one P5+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cu1+, one As+0.33+, and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one As+0.33+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cu1+, one As+0.33+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cu1+, one As+0.33+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a water-like geometry to one As+0.33+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a water-like geometry to one As+0.33+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a water-like geometry to one As+0.33+ and one P5+ atom. In the ninth S2- site, S2- is bonded in a water-like geometry to one As+0.33+ and one P5+ atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two Cu1+ atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one As+0.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2Co9W by Materials Project

V2WCo9 is beta Cu3Ti-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to twelve Co atoms to form VCo12 cuboctahedra that share corners with three equivalent WCo12 cuboctahedra, corners with six equivalent VCo12 cuboctahedra, corners with six equivalent CoV3Co8W cuboctahedra, edges with twenty-one CoV2Co8W2 cuboctahedra, faces with three equivalent WCo12 cuboctahedra, faces with four equivalent VCo12 cuboctahedra, and faces with twelve CoV3Co8W cuboctahedra. There are a spread of V–Co bond distances ranging from 2.46–2.53 Å. In the second V site, V is bonded to twelve Co atoms to form VCo12 cuboctahedra that share corners with six equivalent VCo12 cuboctahedra, corners with twelve CoV2Co8W2 cuboctahedra, edges with eighteen CoV2Co8W2 cuboctahedra, faces with four equivalent VCo12 cuboctahedra, faces with four equivalent WCo12 cuboctahedra, and faces with twelve CoV3Co8W cuboctahedra. There are six shorter (2.50 Å) and six longer (2.51 Å) V–Co bond lengths. W is bonded to twelve Co atoms to form WCo12 cuboctahedra that share corners with three equivalent VCo12 cuboctahedra, corners with six equivalent WCo12 cuboctahedra, corners with six equivalent CoV3Co8W cuboctahedra, edges with twenty-one CoV2Co8W2 cuboctahedra, faces with seven VCo12 cuboctahedra, and faces with twelve CoV3Co8W cuboctahedra. There are a spread of W–Co bond distances ranging from 2.50–2.55 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to three V, one W, and eight Co atoms to form distorted CoV3Co8W cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV2Co8W2 cuboctahedra, edges with three equivalent WCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with fourteen CoV3Co8W cuboctahedra, a faceface with one WCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with fifteen CoV3Co8W cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.43–2.59 Å. In the second Co site, Co is bonded to two V, two equivalent W, and eight Co atoms to form distorted CoV2Co8W2 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV2Co8W2 cuboctahedra, edges with two equivalent WCo12 cuboctahedra, edges with five VCo12 cuboctahedra, edges with fourteen CoV3Co8W cuboctahedra, faces with two VCo12 cuboctahedra, faces with two equivalent WCo12 cuboctahedra, and faces with fifteen CoV3Co8W cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.57 Å. In the third Co site, Co is bonded to three V, one W, and eight Co atoms to form distorted CoV3Co8W cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with two equivalent WCo12 cuboctahedra, corners with fourteen CoV3Co8W cuboctahedra, edges with two equivalent WCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with twelve CoV3Co8W cuboctahedra, a faceface with one WCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with sixteen CoV3Co8W cuboctahedra. There are three shorter (2.48 Å) and two longer (2.53 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to three V, one W, and eight Co atoms to form distorted CoV3Co8W cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV2Co8W2 cuboctahedra, edges with three equivalent WCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with fourteen CoV3Co8W cuboctahedra, a faceface with one WCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with fifteen CoV3Co8W cuboctahedra. Both Co–V bond lengths are 2.51 Å. The Co–W bond length is 2.50 Å. There are a spread of Co–Co bond distances ranging from 2.43–2.59 Å. In the fifth Co site, Co is bonded to two V, two equivalent W, and eight Co atoms to form distorted CoV2Co8W2 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV2Co8W2 cuboctahedra, edges with two equivalent WCo12 cuboctahedra, edges with five VCo12 cuboctahedra, edges with fourteen CoV3Co8W cuboctahedra, faces with two VCo12 cuboctahedra, faces with two equivalent WCo12 cuboctahedra, and faces with fifteen CoV3Co8W cuboctahedra. There are one shorter (2.46 Å) and one longer (2.50 Å) Co–V bond lengths. Both Co–W bond lengths are 2.51 Å. There are a spread of Co–Co bond distances ranging from 2.44–2.57 Å.

36 MATERIALS SCIENCE↗