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DOE OSTI2020

Materials Data on Mg7Si2(H3O7)2 by Materials Project

Mg7Si2H6O14 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.47 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two SiO4 tetrahedra, edges with three MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.23 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form edge-sharing MgO6 octahedra. There are three shorter (2.07 Å) and three longer (2.09 Å) Mg–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There is three shorter (1.66 Å) and one longer (1.68 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and edges with three equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. There are two 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 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Mg2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to three equivalent Mg2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Mg2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi19(O9F)3 by Materials Project

Bi19(O9F)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are seven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.99 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–3.02 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–3.02 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.51 Å. There are one shorter (2.90 Å) and one longer (2.93 Å) Bi–F bond lengths. In the fifth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.43 Å. There are one shorter (2.89 Å) and one longer (2.92 Å) Bi–F bond lengths. In the sixth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.49 Å. There are one shorter (2.90 Å) and one longer (2.94 Å) Bi–F bond lengths. In the seventh Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.44 Å) and three longer (2.45 Å) Bi–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the second F1- site, F1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the third F1- site, F1- is bonded in a 6-coordinate geometry to six Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Nd11(Si3O13)3 by Materials Project

Nd11La3(Si3O13)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are five inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.68 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.70 Å. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.71 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.64 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.79 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.94 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.84 Å. In the third La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.45 Å) and three longer (2.48 Å) La–O bond lengths. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one La3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+, two La3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+, one La3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+, one La3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nd3+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+, two La3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+, one La3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nd3+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3SiH30CSO25 by Materials Project

Ca3SiCH30O21SO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional and consists of two sulfuric acid molecules and one Ca3SiCH30O21 framework. In the Ca3SiCH30O21 framework, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.59 Å. Si4+ is bonded in an octahedral geometry to six O2- atoms. All Si–O bond lengths are 1.80 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. 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 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 0.98 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. In the seventh 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 eighth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the ninth 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 tenth 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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one C4+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Si4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Si4+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5HfFe(MoO4)6 by Materials Project

Rb5FeHf(MoO4)6 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.48 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.38 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (3.08 Å) and three longer (3.28 Å) Rb–O bond lengths. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.09 Å) Hf–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra and a cornercorner with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra and a cornercorner with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There is three shorter (1.95 Å) and three longer (1.96 Å) Fe–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Hf4+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo6+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mo6+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Be3P3H13O19 by Materials Project

Mg2Be3P3H13O19 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with three equivalent PO4 tetrahedra and a faceface with one MgO6 octahedra. There are three shorter (2.09 Å) and three longer (2.12 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent PO4 tetrahedra and a faceface with one MgO6 octahedra. All Mg–O bond lengths are 2.11 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.77 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with three equivalent BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–51°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are five 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 0.98 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 1.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to three equivalent Be2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNb10SiO19 by Materials Project

BaNb10SiO19 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three equivalent NbO6 octahedra, corners with six NbO5 square pyramids, edges with three equivalent NbO5 square pyramids, faces with four NbO6 octahedra, and faces with three equivalent NbO5 square pyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ba–O bond distances ranging from 2.85–3.02 Å. There are four inequivalent Nb+3.20+ sites. In the first Nb+3.20+ site, Nb+3.20+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one BaO12 cuboctahedra, corners with three NbO6 octahedra, corners with four NbO5 square pyramids, a cornercorner with one SiO4 tetrahedra, an edgeedge with one NbO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Nb–O bond distances ranging from 2.08–2.26 Å. In the second Nb+3.20+ site, Nb+3.20+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent NbO5 square pyramids, edges with three equivalent NbO5 square pyramids, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. There are three shorter (2.00 Å) and three longer (2.08 Å) Nb–O bond lengths. In the third Nb+3.20+ site, Nb+3.20+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one BaO12 cuboctahedra, corners with three equivalent NbO6 octahedra, corners with four NbO5 square pyramids, a cornercorner with one SiO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Nb–O bond distances ranging from 2.09–2.25 Å. In the fourth Nb+3.20+ site, Nb+3.20+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a cornercorner with one NbO6 octahedra, corners with five NbO5 square pyramids, a cornercorner with one SiO4 tetrahedra, edges with two equivalent NbO6 octahedra, an edgeedge with one NbO5 square pyramid, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Nb–O bond distances ranging from 2.06–2.23 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent NbO6 octahedra and corners with six NbO5 square pyramids. The corner-sharing octahedral tilt angles are 47°. There is three shorter (1.63 Å) and one longer (1.67 Å) Si–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Nb+3.20+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.20+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Nb+3.20+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb+3.20+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Nb+3.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+3.20+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+3.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3YH12(CO5)3 by Materials Project

Na3YH12(CO5)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.59 Å. Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.49 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the second 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 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 distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Y3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Y3+, one C4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2As2O7 by Materials Project

Sr2As2O7 crystallizes in the tetragonal P4_3 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.87 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.09 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.95 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.05 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.81 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.83 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.68–1.83 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.81 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two As5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two As5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InH3(CO2)3 by Materials Project

In(OCHO)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.17–2.22 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(PN2)2 by Materials Project

Sr(PN2)2 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sr–N bond distances ranging from 2.57–3.15 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve N3- atoms. There are a spread of Sr–N bond distances ranging from 2.72–3.22 Å. In the third Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Sr–N bond distances ranging from 2.54–2.65 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Sr–N bond distances ranging from 2.68–2.90 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Sr–N bond distances ranging from 2.69–2.90 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Sr–N bond distances ranging from 2.58–2.61 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There is one shorter (1.57 Å) and three longer (1.65 Å) P–N bond length. In the second P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) P–N bond length. In the third P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.63–1.65 Å. In the fourth P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.58–1.66 Å. In the fifth P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.66 Å) P–N bond length. In the sixth P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.66 Å) P–N bond length. In the seventh P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.63–1.66 Å. In the eighth P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.63–1.66 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Sr2+ and two P5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two Sr2+ and two P5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one Sr2+ and two P5+ atoms. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to one Sr2+ and two P5+ atoms. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to two Sr2+ and two P5+ atoms. In the sixth N3- site, N3- is bonded in a 3-coordinate geometry to one Sr2+ and two P5+ atoms. In the seventh N3- site, N3- is bonded in a 2-coordinate geometry to two Sr2+ and two P5+ atoms. In the eighth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Sr2+ and two P5+ atoms. In the ninth N3- site, N3- is bonded in a 3-coordinate geometry to two Sr2+ and two P5+ atoms. In the tenth N3- site, N3- is bonded in a 3-coordinate geometry to one Sr2+ and two P5+ atoms. In the eleventh N3- site, N3- is bonded in a 4-coordinate geometry to two Sr2+ and two P5+ atoms. In the twelfth N3- site, N3- is bonded in a 4-coordinate geometry to two Sr2+ and two P5+ atoms. In the thirteenth N3- site, N3- is bonded in a 2-coordinate geometry to two Sr2+ and two P5+ atoms. In the fourteenth N3- site, N3- is bonded in a 3-coordinate geometry to one Sr2+ and two P5+ atoms. In the fifteenth N3- site, N3- is bonded in a 2-coordinate geometry to two Sr2+ and two P5+ atoms. In the sixteenth N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mg3P4O16F3 by Materials Project

Li9Mg3P4O16F3 is Hausmannite-derived structured and crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4F2 octahedra, a cornercorner with one MgO4F2 octahedra, corners with two equivalent PO4 tetrahedra, corners with six equivalent LiO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 73–83°. There are a spread of Li–O bond distances ranging from 1.96–2.19 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.99–2.16 Å. The Li–F bond length is 1.90 Å. In the third Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form distorted LiO4F2 octahedra that share a cornercorner with one MgO4F2 octahedra, corners with two equivalent LiO4F2 octahedra, a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, edges with two equivalent MgO4F2 octahedra, and a faceface with one MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 26–69°. There are a spread of Li–O bond distances ranging from 2.03–2.10 Å. Both Li–F bond lengths are 2.29 Å. Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share a cornercorner with one LiO4F2 octahedra, corners with two equivalent MgO4F2 octahedra, a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO4F2 octahedra, and a faceface with one LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 29–69°. There are two shorter (2.05 Å) and two longer (2.07 Å) Mg–O bond lengths. There are one shorter (2.07 Å) and one longer (2.10 Å) Mg–F bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LiO4F2 octahedra, corners with three equivalent MgO4F2 octahedra, corners with two equivalent LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LiO4F2 octahedra and corners with three equivalent MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mg2+, and one P5+ atom. In the second O2- site, O2- is bonded to three equivalent Li1+ and one P5+ atom to form distorted OLi3P tetrahedra that share corners with six equivalent OLi3P tetrahedra, corners with two equivalent OLi2MgP trigonal pyramids, and an edgeedge with one OLi2MgP trigonal pyramid. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mg2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mg2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three equivalent Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one Mg2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2MgP trigonal pyramids. F1- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Zn3B9P6H3O38 by Materials Project

Na2O2(Na5Zn3B9P6H3O37)2 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional and consists of two sodium hydroxide molecules and one Na5Zn3B9P6H3O37 framework. In the Na5Zn3B9P6H3O37 framework, there are three inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.60 Å. In the second 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 2.36–2.74 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.35 Å) and three longer (2.83 Å) Na–O bond lengths. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two BO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.34 Å. There are three inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, a cornercorner with one BO4 tetrahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, a cornercorner with one BO4 tetrahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Na atom. In the second O site, O is bonded in a bent 120 degrees geometry to one B and one P atom. In the third O site, O is bonded in a 4-coordinate geometry to two Na, one Zn, and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Zn and two B atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Zn and two B atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one P atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na, one B, and one P atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Na, one B, and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Na and two B atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zn, and one P atom. In the eleventh O site, O is bonded in a distorted water-like geometry to two Na, one B, and one H atom. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Zn, and one P atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one B and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSiBO4 by Materials Project

NaBSiO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.62 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.66 Å. In the third Na1+ site, Na1+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.61–2.71 Å. In the fourth Na1+ site, Na1+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.59–2.70 Å. In the fifth Na1+ site, Na1+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.58–2.71 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one B3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one B3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one B3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one B3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one B3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one B3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa2Zn3(PO4)3 by Materials Project

KNa2Zn3(PO4)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.73 Å) and three longer (2.89 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.71–2.90 Å. There are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.87 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four ZnO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.94 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six ZnO4 tetrahedra and corners with six PO4 tetrahedra. There are three shorter (2.52 Å) and three longer (2.60 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.41 Å) and three longer (2.64 Å) Na–O bond lengths. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.00 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–76°. There are a spread of Zn–O bond distances ranging from 1.97–1.99 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two NaO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–78°. There are a spread of Zn–O bond distances ranging from 1.95–2.01 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two NaO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–80°. There are a spread of Zn–O bond distances ranging from 1.95–2.00 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with four ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with four ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–73°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NaO6 octahedra and corners with four ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–70°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NaO6 octahedra and corners with four ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–68°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Zn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Zn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Zn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Zn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Zn2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Crystal and electronic structure of the ternary Zintl bismuthide BaLiBi

Reported is the accurate refinement of the structure of the ternary bismuthide BaLiBi, based on single-crystal X-ray diffraction data. This compound crystallizes with the ZrBeSi structure type with the space group P6 3 /mmc (no. 194), a=4.9917(6) Å, c=9.079(2) Å, V=195.92(7) Å 3 with two formula units per unit cell. In addition to being a colored ternary variant of the AlB 2 type, the crystal structure of BaLiBi can be also viewed as a “stuffed” variant of the NiAs structure, where the Bi atoms form a hexagonal close packing, the Ba atoms occupy the octahedral voids in this packing, and the Li atoms are located between adjacent tetrahedral voids on their common triangular faces. Furthermore, in the absence of direct Bi–Bi interactions, the BaLiBi crystal structure rationalized according to the notation (Ba 2+ )(Li + )(Bi 3− ), suggesting an electron-balanced composition, i. e., a Zintl phase. In line with this notation, scalar-relativistic first-principle calculations with the LMTO code reveal a semiconducting ground state, with a bandgap of about 0.6 eV. Fully relativistic electronic structure calculations predict a semimetallic ground state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

BaCu 2 SiS 4 : A New Member of the A II B I 2 M IV Q 4 Chalcogenide Family with a Chiral Crystal Structure

Abstract Noncentrosymmetric ternary and quaternary chalcogenides are studied as promising nonlinear optical (NLO) materials in the mid‐infrared region. Here, we report the synthesis of a new material BaCu 2 SiS 4 in the A II B I 2 M IV Q 4 family ( A =divalent metal; B =monovalent metal; M =tetrel, Q =chalcogen), and discuss its crystal structure, thermal stability, optical behavior, and electronic structure. BaCu 2 SiS 4 crystallizes in the noncentrosymmetric chiral space group P 3 2 21 with lattice parameters a =6.1440(3) Å, c =15.3542(8) Å, V =501.95(6) Å 3 , Z =3. The structure features helical channels formed by corner‐sharing [CuS 4 ] and [SiS 4 ] tetrahedral units. Synthesis was carried out in a molten salt flux, as opposed to a traditional solid‐state route from elements, to minimize the formation of a competing ternary phase, Ba 2 SiS 4 . BaCu 2 SiS 4 is a semiconductor with an experimentally‐determined direct bandgap of ~2.2 eV. The material exhibits second harmonic generation (SHG) activity, confirming the noncentrosymmetric nature of the structure. Analysis of reported A II B I 2 M IV Q 4 crystal structures pointed out a correlation among potential structure types and the radii of the constituent elements. Total energy calculations were carried out to explore the relative stability of several reported crystal structures in this family of compounds.

Sarkar, Arka↗
DOE OSTI2022

Vector boson dark matter from trinification

We show how trinification models based on the gauge group SU(3) C x SU(3) L x SU(3) R realized near the TeV scale can provide naturally a variety of dark matter (DM) candidates. These models contain a discrete T parity which may remain unbroken even after spontaneous symmetry breaking. The lightest T-odd particle, which could be a fermion, a scalar, or a gauge boson, can constitute the dark matter of the universe. This framework naturally admits a doublet-singlet fermionic DM, a singlet scalar DM, or a vector boson DM. Here we develop the vector boson DM scenario wherein the DM couples off-diagonally with the usual fermions and vector-like fermions present in the theory. We show consistency of this framework with dark matter relic abundance and direct detection limits as well as LHC constraints. We derive upper limits of 900 GeV on the vector gauge boson DM mass and 4.5 TeV on the vector-like quark masses. We also show the consistency of spontaneous gauge symmetry breaking down to Standard Model times an extra U(1) while preserving the T-parity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗